----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:51:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.088741700000000 2.088741700000000 6.733679455000000 b 2.088741700000000 -2.088741700000000 6.733679455000000 c 2.088741700000000 2.088741700000000 -6.733679455000000 Atomic positions (fractional): *1 O 0.15700201826553 0.15700201826553 0.00000000000000 15.999 2 O 0.84299798173447 0.84299798173447 0.00000000000000 15.999 *3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 *5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *6 Ba 0.35303958728500 0.35303958728500 0.00000000000000 137.327 7 Ba 0.64696041271500 0.64696041271500 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.177483400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.177483400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.467358910000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.15700201826553 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.34299798173447 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.50000000000000 0.65700201826553 15.999 > 1 6 O 0.00000000000000 0.00000000000000 0.84299798173447 15.999 > 2 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 3 8 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 4 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 10 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 5 *11 Ba 0.00000000000000 0.00000000000000 0.35303958728500 137.327 > 6 12 Ba 0.50000000000000 0.50000000000000 0.14696041271500 137.327 > 7 13 Ba 0.50000000000000 0.50000000000000 0.85303958728500 137.327 > 6 14 Ba 0.00000000000000 0.00000000000000 0.64696041271500 137.327 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.532450200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.532450200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.467358910000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.15700201826553 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.15700201826553 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.15700201826553 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.15700201826553 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.15700201826553 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.15700201826553 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.15700201826553 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.15700201826553 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.15700201826553 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.34299798173447 15.999 > 2 11 O 0.50000000000000 0.16666666666667 0.34299798173447 15.999 > 2 12 O 0.83333333333333 0.16666666666667 0.34299798173447 15.999 > 2 13 O 0.16666666666667 0.50000000000000 0.34299798173447 15.999 > 2 14 O 0.50000000000000 0.50000000000000 0.34299798173447 15.999 > 2 15 O 0.83333333333333 0.50000000000000 0.34299798173447 15.999 > 2 16 O 0.16666666666667 0.83333333333333 0.34299798173447 15.999 > 2 17 O 0.50000000000000 0.83333333333333 0.34299798173447 15.999 > 2 18 O 0.83333333333333 0.83333333333333 0.34299798173447 15.999 > 2 *19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 3 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 3 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 3 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 3 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 3 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 3 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 3 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 3 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 4 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 4 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 4 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 4 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 4 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 4 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 4 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 4 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 4 37 O 0.16666666666667 0.16666666666667 0.65700201826553 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.65700201826553 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.65700201826553 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.65700201826553 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.65700201826553 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.65700201826553 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.65700201826553 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.65700201826553 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.65700201826553 15.999 > 1 46 O 0.00000000000000 0.00000000000000 0.84299798173447 15.999 > 2 47 O 0.33333333333333 0.00000000000000 0.84299798173447 15.999 > 2 48 O 0.66666666666667 0.00000000000000 0.84299798173447 15.999 > 2 49 O 0.00000000000000 0.33333333333333 0.84299798173447 15.999 > 2 50 O 0.33333333333333 0.33333333333333 0.84299798173447 15.999 > 2 51 O 0.66666666666667 0.33333333333333 0.84299798173447 15.999 > 2 52 O 0.00000000000000 0.66666666666667 0.84299798173447 15.999 > 2 53 O 0.33333333333333 0.66666666666667 0.84299798173447 15.999 > 2 54 O 0.66666666666667 0.66666666666667 0.84299798173447 15.999 > 2 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 3 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 3 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 3 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 3 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 3 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 3 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 3 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 3 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 3 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 4 *73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 74 Zr 0.33333333333333 0.00000000000000 0.00000000000000 91.224 > 5 75 Zr 0.66666666666667 0.00000000000000 0.00000000000000 91.224 > 5 76 Zr 0.00000000000000 0.33333333333333 0.00000000000000 91.224 > 5 77 Zr 0.33333333333333 0.33333333333333 0.00000000000000 91.224 > 5 78 Zr 0.66666666666667 0.33333333333333 0.00000000000000 91.224 > 5 79 Zr 0.00000000000000 0.66666666666667 0.00000000000000 91.224 > 5 80 Zr 0.33333333333333 0.66666666666667 0.00000000000000 91.224 > 5 81 Zr 0.66666666666667 0.66666666666667 0.00000000000000 91.224 > 5 82 Zr 0.16666666666667 0.16666666666667 0.50000000000000 91.224 > 5 83 Zr 0.50000000000000 0.16666666666667 0.50000000000000 91.224 > 5 84 Zr 0.83333333333333 0.16666666666667 0.50000000000000 91.224 > 5 85 Zr 0.16666666666667 0.50000000000000 0.50000000000000 91.224 > 5 86 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 5 87 Zr 0.83333333333333 0.50000000000000 0.50000000000000 91.224 > 5 88 Zr 0.16666666666667 0.83333333333333 0.50000000000000 91.224 > 5 89 Zr 0.50000000000000 0.83333333333333 0.50000000000000 91.224 > 5 90 Zr 0.83333333333333 0.83333333333333 0.50000000000000 91.224 > 5 *91 Ba 0.00000000000000 0.00000000000000 0.35303958728500 137.327 > 6 92 Ba 0.33333333333333 0.00000000000000 0.35303958728500 137.327 > 6 93 Ba 0.66666666666667 0.00000000000000 0.35303958728500 137.327 > 6 94 Ba 0.00000000000000 0.33333333333333 0.35303958728500 137.327 > 6 95 Ba 0.33333333333333 0.33333333333333 0.35303958728500 137.327 > 6 96 Ba 0.66666666666667 0.33333333333333 0.35303958728500 137.327 > 6 97 Ba 0.00000000000000 0.66666666666667 0.35303958728500 137.327 > 6 98 Ba 0.33333333333333 0.66666666666667 0.35303958728500 137.327 > 6 99 Ba 0.66666666666667 0.66666666666667 0.35303958728500 137.327 > 6 100 Ba 0.16666666666667 0.16666666666667 0.14696041271500 137.327 > 7 101 Ba 0.50000000000000 0.16666666666667 0.14696041271500 137.327 > 7 102 Ba 0.83333333333333 0.16666666666667 0.14696041271500 137.327 > 7 103 Ba 0.16666666666667 0.50000000000000 0.14696041271500 137.327 > 7 104 Ba 0.50000000000000 0.50000000000000 0.14696041271500 137.327 > 7 105 Ba 0.83333333333333 0.50000000000000 0.14696041271500 137.327 > 7 106 Ba 0.16666666666667 0.83333333333333 0.14696041271500 137.327 > 7 107 Ba 0.50000000000000 0.83333333333333 0.14696041271500 137.327 > 7 108 Ba 0.83333333333333 0.83333333333333 0.14696041271500 137.327 > 7 109 Ba 0.16666666666667 0.16666666666667 0.85303958728500 137.327 > 6 110 Ba 0.50000000000000 0.16666666666667 0.85303958728500 137.327 > 6 111 Ba 0.83333333333333 0.16666666666667 0.85303958728500 137.327 > 6 112 Ba 0.16666666666667 0.50000000000000 0.85303958728500 137.327 > 6 113 Ba 0.50000000000000 0.50000000000000 0.85303958728500 137.327 > 6 114 Ba 0.83333333333333 0.50000000000000 0.85303958728500 137.327 > 6 115 Ba 0.16666666666667 0.83333333333333 0.85303958728500 137.327 > 6 116 Ba 0.50000000000000 0.83333333333333 0.85303958728500 137.327 > 6 117 Ba 0.83333333333333 0.83333333333333 0.85303958728500 137.327 > 6 118 Ba 0.00000000000000 0.00000000000000 0.64696041271500 137.327 > 7 119 Ba 0.33333333333333 0.00000000000000 0.64696041271500 137.327 > 7 120 Ba 0.66666666666667 0.00000000000000 0.64696041271500 137.327 > 7 121 Ba 0.00000000000000 0.33333333333333 0.64696041271500 137.327 > 7 122 Ba 0.33333333333333 0.33333333333333 0.64696041271500 137.327 > 7 123 Ba 0.66666666666667 0.33333333333333 0.64696041271500 137.327 > 7 124 Ba 0.00000000000000 0.66666666666667 0.64696041271500 137.327 > 7 125 Ba 0.33333333333333 0.66666666666667 0.64696041271500 137.327 > 7 126 Ba 0.66666666666667 0.66666666666667 0.64696041271500 137.327 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5430275 0.0000000 0.0000000 0.0000000 4.5430275 0.0000000 0.0000000 0.0000000 4.6573182 -------------------------- Born effective charges -------------------------- 1 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 2 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 3 O -4.7103131 0.0000000 0.0000000 0.0000000 -2.0417203 0.0000000 0.0000000 0.0000000 -1.7690904 4 O -2.0417203 0.0000000 0.0000000 0.0000000 -4.7103131 0.0000000 0.0000000 0.0000000 -1.7690904 5 Zr 5.9349015 0.0000000 0.0000000 0.0000000 5.9349015 0.0000000 0.0000000 0.0000000 5.1543334 6 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 7 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.313 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.331 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:51:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.088741700000000 2.088741700000000 6.733679455000000 b 2.088741700000000 -2.088741700000000 6.733679455000000 c 2.088741700000000 2.088741700000000 -6.733679455000000 Atomic positions (fractional): 1 O 0.15700201826553 0.15700201826553 0.00000000000000 15.999 2 O 0.84299798173447 0.84299798173447 0.00000000000000 15.999 3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 6 Ba 0.35303958728500 0.35303958728500 0.00000000000000 137.327 7 Ba 0.64696041271500 0.64696041271500 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.532450200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.532450200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.467358910000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.15700201826553 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.15700201826553 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.15700201826553 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.15700201826553 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.15700201826553 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.15700201826553 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.15700201826553 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.15700201826553 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.15700201826553 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.34299798173447 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.34299798173447 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.34299798173447 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.34299798173447 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.34299798173447 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.34299798173447 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.34299798173447 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.34299798173447 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.34299798173447 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 28 37 O 0.16666666666667 0.16666666666667 0.65700201826553 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.65700201826553 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.65700201826553 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.65700201826553 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.65700201826553 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.65700201826553 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.65700201826553 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.65700201826553 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.65700201826553 15.999 > 1 46 O 0.00000000000000 0.00000000000000 0.84299798173447 15.999 > 10 47 O 0.33333333333333 0.00000000000000 0.84299798173447 15.999 > 10 48 O 0.66666666666667 0.00000000000000 0.84299798173447 15.999 > 10 49 O 0.00000000000000 0.33333333333333 0.84299798173447 15.999 > 10 50 O 0.33333333333333 0.33333333333333 0.84299798173447 15.999 > 10 51 O 0.66666666666667 0.33333333333333 0.84299798173447 15.999 > 10 52 O 0.00000000000000 0.66666666666667 0.84299798173447 15.999 > 10 53 O 0.33333333333333 0.66666666666667 0.84299798173447 15.999 > 10 54 O 0.66666666666667 0.66666666666667 0.84299798173447 15.999 > 10 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 19 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 19 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 19 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 19 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 19 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 19 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 19 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 19 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 19 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 28 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 28 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 28 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 28 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 28 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 28 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 28 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 28 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 28 73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 73 74 Zr 0.33333333333333 0.00000000000000 0.00000000000000 91.224 > 73 75 Zr 0.66666666666667 0.00000000000000 0.00000000000000 91.224 > 73 76 Zr 0.00000000000000 0.33333333333333 0.00000000000000 91.224 > 73 77 Zr 0.33333333333333 0.33333333333333 0.00000000000000 91.224 > 73 78 Zr 0.66666666666667 0.33333333333333 0.00000000000000 91.224 > 73 79 Zr 0.00000000000000 0.66666666666667 0.00000000000000 91.224 > 73 80 Zr 0.33333333333333 0.66666666666667 0.00000000000000 91.224 > 73 81 Zr 0.66666666666667 0.66666666666667 0.00000000000000 91.224 > 73 82 Zr 0.16666666666667 0.16666666666667 0.50000000000000 91.224 > 73 83 Zr 0.50000000000000 0.16666666666667 0.50000000000000 91.224 > 73 84 Zr 0.83333333333333 0.16666666666667 0.50000000000000 91.224 > 73 85 Zr 0.16666666666667 0.50000000000000 0.50000000000000 91.224 > 73 86 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 73 87 Zr 0.83333333333333 0.50000000000000 0.50000000000000 91.224 > 73 88 Zr 0.16666666666667 0.83333333333333 0.50000000000000 91.224 > 73 89 Zr 0.50000000000000 0.83333333333333 0.50000000000000 91.224 > 73 90 Zr 0.83333333333333 0.83333333333333 0.50000000000000 91.224 > 73 91 Ba 0.00000000000000 0.00000000000000 0.35303958728500 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.35303958728500 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.35303958728500 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.35303958728500 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.35303958728500 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.35303958728500 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.35303958728500 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.35303958728500 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.35303958728500 137.327 > 91 100 Ba 0.16666666666667 0.16666666666667 0.14696041271500 137.327 > 100 101 Ba 0.50000000000000 0.16666666666667 0.14696041271500 137.327 > 100 102 Ba 0.83333333333333 0.16666666666667 0.14696041271500 137.327 > 100 103 Ba 0.16666666666667 0.50000000000000 0.14696041271500 137.327 > 100 104 Ba 0.50000000000000 0.50000000000000 0.14696041271500 137.327 > 100 105 Ba 0.83333333333333 0.50000000000000 0.14696041271500 137.327 > 100 106 Ba 0.16666666666667 0.83333333333333 0.14696041271500 137.327 > 100 107 Ba 0.50000000000000 0.83333333333333 0.14696041271500 137.327 > 100 108 Ba 0.83333333333333 0.83333333333333 0.14696041271500 137.327 > 100 109 Ba 0.16666666666667 0.16666666666667 0.85303958728500 137.327 > 91 110 Ba 0.50000000000000 0.16666666666667 0.85303958728500 137.327 > 91 111 Ba 0.83333333333333 0.16666666666667 0.85303958728500 137.327 > 91 112 Ba 0.16666666666667 0.50000000000000 0.85303958728500 137.327 > 91 113 Ba 0.50000000000000 0.50000000000000 0.85303958728500 137.327 > 91 114 Ba 0.83333333333333 0.50000000000000 0.85303958728500 137.327 > 91 115 Ba 0.16666666666667 0.83333333333333 0.85303958728500 137.327 > 91 116 Ba 0.50000000000000 0.83333333333333 0.85303958728500 137.327 > 91 117 Ba 0.83333333333333 0.83333333333333 0.85303958728500 137.327 > 91 118 Ba 0.00000000000000 0.00000000000000 0.64696041271500 137.327 > 100 119 Ba 0.33333333333333 0.00000000000000 0.64696041271500 137.327 > 100 120 Ba 0.66666666666667 0.00000000000000 0.64696041271500 137.327 > 100 121 Ba 0.00000000000000 0.33333333333333 0.64696041271500 137.327 > 100 122 Ba 0.33333333333333 0.33333333333333 0.64696041271500 137.327 > 100 123 Ba 0.66666666666667 0.33333333333333 0.64696041271500 137.327 > 100 124 Ba 0.00000000000000 0.66666666666667 0.64696041271500 137.327 > 100 125 Ba 0.33333333333333 0.66666666666667 0.64696041271500 137.327 > 100 126 Ba 0.66666666666667 0.66666666666667 0.64696041271500 137.327 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5430275 0.0000000 0.0000000 0.0000000 4.5430275 0.0000000 0.0000000 0.0000000 4.6573182 -------------------------- Born effective charges -------------------------- 1 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 2 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 3 O -4.7103131 0.0000000 0.0000000 0.0000000 -2.0417203 0.0000000 0.0000000 0.0000000 -1.7690904 4 O -2.0417203 0.0000000 0.0000000 0.0000000 -4.7103131 0.0000000 0.0000000 0.0000000 -1.7690904 5 Zr 5.9349015 0.0000000 0.0000000 0.0000000 5.9349015 0.0000000 0.0000000 0.0000000 5.1543334 6 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 7 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:51:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.088741700000000 2.088741700000000 6.733679455000000 b 2.088741700000000 -2.088741700000000 6.733679455000000 c 2.088741700000000 2.088741700000000 -6.733679455000000 Atomic positions (fractional): 1 O 0.15700201826553 0.15700201826553 0.00000000000000 15.999 2 O 0.84299798173447 0.84299798173447 0.00000000000000 15.999 3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 6 Ba 0.35303958728500 0.35303958728500 0.00000000000000 137.327 7 Ba 0.64696041271500 0.64696041271500 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.532450200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.532450200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.467358910000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.15700201826553 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.15700201826553 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.15700201826553 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.15700201826553 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.15700201826553 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.15700201826553 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.15700201826553 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.15700201826553 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.15700201826553 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.34299798173447 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.34299798173447 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.34299798173447 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.34299798173447 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.34299798173447 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.34299798173447 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.34299798173447 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.34299798173447 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.34299798173447 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 28 37 O 0.16666666666667 0.16666666666667 0.65700201826553 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.65700201826553 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.65700201826553 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.65700201826553 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.65700201826553 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.65700201826553 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.65700201826553 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.65700201826553 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.65700201826553 15.999 > 1 46 O 0.00000000000000 0.00000000000000 0.84299798173447 15.999 > 10 47 O 0.33333333333333 0.00000000000000 0.84299798173447 15.999 > 10 48 O 0.66666666666667 0.00000000000000 0.84299798173447 15.999 > 10 49 O 0.00000000000000 0.33333333333333 0.84299798173447 15.999 > 10 50 O 0.33333333333333 0.33333333333333 0.84299798173447 15.999 > 10 51 O 0.66666666666667 0.33333333333333 0.84299798173447 15.999 > 10 52 O 0.00000000000000 0.66666666666667 0.84299798173447 15.999 > 10 53 O 0.33333333333333 0.66666666666667 0.84299798173447 15.999 > 10 54 O 0.66666666666667 0.66666666666667 0.84299798173447 15.999 > 10 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 19 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 19 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 19 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 19 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 19 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 19 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 19 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 19 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 19 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 28 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 28 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 28 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 28 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 28 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 28 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 28 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 28 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 28 73 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 73 74 Zr 0.33333333333333 0.00000000000000 0.00000000000000 91.224 > 73 75 Zr 0.66666666666667 0.00000000000000 0.00000000000000 91.224 > 73 76 Zr 0.00000000000000 0.33333333333333 0.00000000000000 91.224 > 73 77 Zr 0.33333333333333 0.33333333333333 0.00000000000000 91.224 > 73 78 Zr 0.66666666666667 0.33333333333333 0.00000000000000 91.224 > 73 79 Zr 0.00000000000000 0.66666666666667 0.00000000000000 91.224 > 73 80 Zr 0.33333333333333 0.66666666666667 0.00000000000000 91.224 > 73 81 Zr 0.66666666666667 0.66666666666667 0.00000000000000 91.224 > 73 82 Zr 0.16666666666667 0.16666666666667 0.50000000000000 91.224 > 73 83 Zr 0.50000000000000 0.16666666666667 0.50000000000000 91.224 > 73 84 Zr 0.83333333333333 0.16666666666667 0.50000000000000 91.224 > 73 85 Zr 0.16666666666667 0.50000000000000 0.50000000000000 91.224 > 73 86 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 73 87 Zr 0.83333333333333 0.50000000000000 0.50000000000000 91.224 > 73 88 Zr 0.16666666666667 0.83333333333333 0.50000000000000 91.224 > 73 89 Zr 0.50000000000000 0.83333333333333 0.50000000000000 91.224 > 73 90 Zr 0.83333333333333 0.83333333333333 0.50000000000000 91.224 > 73 91 Ba 0.00000000000000 0.00000000000000 0.35303958728500 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.35303958728500 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.35303958728500 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.35303958728500 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.35303958728500 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.35303958728500 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.35303958728500 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.35303958728500 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.35303958728500 137.327 > 91 100 Ba 0.16666666666667 0.16666666666667 0.14696041271500 137.327 > 100 101 Ba 0.50000000000000 0.16666666666667 0.14696041271500 137.327 > 100 102 Ba 0.83333333333333 0.16666666666667 0.14696041271500 137.327 > 100 103 Ba 0.16666666666667 0.50000000000000 0.14696041271500 137.327 > 100 104 Ba 0.50000000000000 0.50000000000000 0.14696041271500 137.327 > 100 105 Ba 0.83333333333333 0.50000000000000 0.14696041271500 137.327 > 100 106 Ba 0.16666666666667 0.83333333333333 0.14696041271500 137.327 > 100 107 Ba 0.50000000000000 0.83333333333333 0.14696041271500 137.327 > 100 108 Ba 0.83333333333333 0.83333333333333 0.14696041271500 137.327 > 100 109 Ba 0.16666666666667 0.16666666666667 0.85303958728500 137.327 > 91 110 Ba 0.50000000000000 0.16666666666667 0.85303958728500 137.327 > 91 111 Ba 0.83333333333333 0.16666666666667 0.85303958728500 137.327 > 91 112 Ba 0.16666666666667 0.50000000000000 0.85303958728500 137.327 > 91 113 Ba 0.50000000000000 0.50000000000000 0.85303958728500 137.327 > 91 114 Ba 0.83333333333333 0.50000000000000 0.85303958728500 137.327 > 91 115 Ba 0.16666666666667 0.83333333333333 0.85303958728500 137.327 > 91 116 Ba 0.50000000000000 0.83333333333333 0.85303958728500 137.327 > 91 117 Ba 0.83333333333333 0.83333333333333 0.85303958728500 137.327 > 91 118 Ba 0.00000000000000 0.00000000000000 0.64696041271500 137.327 > 100 119 Ba 0.33333333333333 0.00000000000000 0.64696041271500 137.327 > 100 120 Ba 0.66666666666667 0.00000000000000 0.64696041271500 137.327 > 100 121 Ba 0.00000000000000 0.33333333333333 0.64696041271500 137.327 > 100 122 Ba 0.33333333333333 0.33333333333333 0.64696041271500 137.327 > 100 123 Ba 0.66666666666667 0.33333333333333 0.64696041271500 137.327 > 100 124 Ba 0.00000000000000 0.66666666666667 0.64696041271500 137.327 > 100 125 Ba 0.33333333333333 0.66666666666667 0.64696041271500 137.327 > 100 126 Ba 0.66666666666667 0.66666666666667 0.64696041271500 137.327 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5430275 0.0000000 0.0000000 0.0000000 4.5430275 0.0000000 0.0000000 0.0000000 4.6573182 -------------------------- Born effective charges -------------------------- 1 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 2 O -2.1289679 0.0000000 0.0000000 0.0000000 -2.1289679 0.0000000 0.0000000 0.0000000 -3.7580422 3 O -4.7103131 0.0000000 0.0000000 0.0000000 -2.0417203 0.0000000 0.0000000 0.0000000 -1.7690904 4 O -2.0417203 0.0000000 0.0000000 0.0000000 -4.7103131 0.0000000 0.0000000 0.0000000 -1.7690904 5 Zr 5.9349015 0.0000000 0.0000000 0.0000000 5.9349015 0.0000000 0.0000000 0.0000000 5.1543334 6 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 7 Ba 2.5375338 0.0000000 0.0000000 0.0000000 2.5375338 0.0000000 0.0000000 0.0000000 2.9499659 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 287, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 9.472 ( 0.000 0.000 0.000) 0.000 12.572 ( 0.000 0.000 0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 15.850 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 17.845 -0.000 5.625) 18.711 1.716 ( 22.661 -0.000 1.036) 22.684 2.396 ( -1.258 -0.000 -2.090) 2.439 2.413 ( -0.461 -0.000 -0.504) 0.683 2.944 ( 24.668 0.000 13.753) 28.243 3.412 ( 12.044 -0.000 1.334) 12.117 3.703 ( -4.542 -0.000 -2.804) 5.338 4.098 ( -12.071 0.000 -0.202) 12.073 5.323 ( 6.755 0.000 3.875) 7.788 5.597 ( -5.983 -0.000 -3.959) 7.175 5.933 ( 21.036 -0.000 -5.290) 21.691 6.199 ( 29.926 -0.000 -5.404) 30.409 6.508 ( 7.813 -0.000 -4.381) 8.957 7.267 ( 25.249 -0.000 0.851) 25.263 8.328 ( 12.081 -0.000 0.001) 12.081 9.668 ( 32.876 -0.000 -14.446) 35.910 11.270 ( 2.160 0.000 1.628) 2.705 12.903 ( -3.924 0.000 31.268) 31.514 14.974 ( -16.240 0.000 -5.085) 17.018 15.420 ( -4.344 0.000 0.007) 4.344 20.713 ( 35.367 -0.000 -6.157) 35.899 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 -0.000 -0.000) 0.000 2.925 ( 0.000 -0.000 -0.000) 0.000 3.065 ( 0.000 -0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 -0.000 0.000) 0.000 6.591 ( 0.000 -0.000 0.000) 0.000 6.748 ( 0.000 -0.000 0.000) 0.000 7.043 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 -0.000 0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 11.061 ( 0.000 -0.000 0.000) 0.000 11.217 ( 0.000 -0.000 0.000) 0.000 13.293 ( 0.000 -0.000 -0.000) 0.000 14.351 ( 0.000 0.000 0.000) 0.000 15.245 ( 0.000 -0.000 0.000) 0.000 21.927 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 19.494 19.494 0.000) 27.569 0.942 ( 20.470 20.470 0.000) 28.948 1.537 ( 33.994 33.994 0.000) 48.075 2.416 ( -2.088 -2.088 0.000) 2.953 2.499 ( 1.623 1.623 0.000) 2.295 3.032 ( 10.567 10.567 0.000) 14.944 3.874 ( -10.137 -10.137 0.000) 14.335 4.549 ( -6.369 -6.369 0.000) 9.007 5.017 ( 15.202 15.202 0.000) 21.499 5.094 ( 6.723 6.723 0.000) 9.508 5.616 ( 22.973 22.973 0.000) 32.489 5.834 ( -15.593 -15.593 0.000) 22.052 6.441 ( 7.033 7.033 0.000) 9.946 6.461 ( 5.968 5.968 0.000) 8.440 7.801 ( 17.969 17.969 0.000) 25.411 9.495 ( 1.246 1.246 0.000) 1.763 10.962 ( 4.004 4.004 0.000) 5.662 12.563 ( -0.405 -0.405 0.000) 0.573 15.565 ( -12.495 -12.495 0.000) 17.671 15.631 ( 2.988 2.988 0.000) 4.225 19.749 ( 16.641 16.641 0.000) 23.534 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 11.445 3.175 2.660) 12.172 2.070 ( 10.941 -2.192 -4.434) 12.007 2.407 ( -1.759 2.953 -0.716) 3.511 2.482 ( 8.793 2.033 0.580) 9.044 3.108 ( 3.071 -9.553 8.102) 12.897 3.649 ( -3.673 1.091 -7.074) 8.045 3.718 ( 9.608 6.486 0.632) 11.609 4.080 ( 1.519 10.380 8.392) 13.434 5.236 ( -2.566 -14.828 -6.797) 16.513 5.742 ( 8.059 16.052 9.354) 20.251 6.172 ( 8.456 -10.050 0.208) 13.136 6.632 ( 13.406 -0.215 -11.485) 17.654 6.666 ( 8.361 -0.384 -5.931) 10.259 7.988 ( 24.957 18.517 0.613) 31.082 8.647 ( 6.856 12.239 3.141) 14.376 10.211 ( 22.829 -3.129 4.751) 23.527 11.346 ( 6.656 -2.566 -10.316) 12.542 12.859 ( 2.122 -3.370 22.842) 23.186 14.614 ( -10.992 -7.410 -6.519) 14.772 15.547 ( -2.857 19.286 0.290) 19.498 21.422 ( 26.700 8.557 -0.843) 28.050 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -5.192 -1.718 3.537) 6.513 2.209 ( -4.838 0.943 -1.020) 5.034 2.352 ( 1.630 1.619 -0.120) 2.300 2.721 ( -10.526 0.370 -1.439) 10.630 3.195 ( 6.300 -2.969 -5.309) 8.757 3.410 ( 3.676 -1.868 2.242) 4.694 3.967 ( -5.928 9.547 -2.595) 11.534 4.234 ( -4.309 4.790 1.180) 6.550 5.094 ( 1.497 -14.017 3.195) 14.454 6.015 ( -3.448 34.019 -4.269) 34.459 6.307 ( -4.332 -22.154 -1.489) 22.623 6.652 ( -4.098 -4.671 2.656) 6.758 6.725 ( -10.362 -11.884 5.867) 16.823 8.378 ( -13.092 21.358 -0.088) 25.052 8.814 ( -4.008 11.207 -1.367) 11.980 10.825 ( -16.860 -4.633 -14.414) 22.661 11.176 ( -1.325 -3.072 13.646) 14.050 13.250 ( 1.221 -5.068 -11.092) 12.256 14.313 ( 5.092 -7.661 4.453) 10.220 15.503 ( 1.934 21.347 -0.232) 21.436 21.854 ( -15.242 8.083 -0.610) 17.264 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -19.167 7.697 -9.658) 22.802 1.411 ( -17.211 11.873 -7.937) 22.364 2.364 ( 0.452 -1.746 0.674) 1.925 2.417 ( -29.143 10.664 -16.540) 35.165 2.491 ( -0.741 3.070 2.552) 4.061 3.312 ( -11.058 13.677 -4.210) 18.085 3.708 ( 0.727 -6.499 2.142) 6.881 4.385 ( 13.363 -1.242 -1.568) 13.512 5.157 ( -7.370 0.380 5.260) 9.063 5.362 ( -22.173 -3.106 13.591) 26.192 5.669 ( -1.408 -13.313 -5.546) 14.490 5.916 ( -11.808 33.537 3.929) 35.771 6.498 ( -4.615 8.981 5.062) 11.295 6.814 ( -26.518 2.079 -1.358) 26.634 8.173 ( -18.324 14.687 1.663) 23.542 9.073 ( -33.370 13.263 34.960) 50.116 11.276 ( 4.892 -3.231 -8.535) 10.354 13.007 ( 12.227 -7.493 -42.148) 44.521 15.217 ( 17.645 -10.312 4.074) 20.839 15.649 ( 1.225 11.532 -0.610) 11.613 20.080 ( -37.027 14.067 14.400) 42.145 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 16.097 16.097 0.000) 22.765 1.579 ( 11.566 11.566 0.000) 16.357 2.340 ( -0.715 -0.715 0.000) 1.011 2.529 ( 13.741 13.741 0.000) 19.433 2.555 ( 0.563 0.563 0.000) 0.797 3.563 ( 14.655 14.655 0.000) 20.726 3.622 ( -1.130 -1.130 0.000) 1.598 4.293 ( -6.092 -6.092 0.000) 8.615 5.240 ( -13.035 -13.035 0.000) 18.434 5.296 ( 1.082 1.082 0.000) 1.530 5.682 ( 17.593 17.593 0.000) 24.880 6.664 ( 2.951 2.951 0.000) 4.174 6.694 ( 28.468 28.468 0.000) 40.260 6.931 ( 18.423 18.423 0.000) 26.055 8.537 ( 17.905 17.905 0.000) 25.322 9.570 ( 2.321 2.321 0.000) 3.282 11.149 ( 4.788 4.788 0.000) 6.771 12.539 ( -0.868 -0.868 0.000) 1.227 15.010 ( -13.913 -13.913 0.000) 19.675 15.847 ( 8.135 8.135 0.000) 11.505 20.589 ( 24.262 24.262 0.000) 34.312 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 3.786 -1.166 -1.665) 4.297 2.214 ( 5.729 0.139 0.511) 5.754 2.345 ( -4.659 -0.948 1.255) 4.917 2.722 ( 7.467 -3.648 -4.522) 9.462 3.002 ( 4.851 -2.413 8.447) 10.035 3.562 ( -5.667 0.496 -10.736) 12.150 3.856 ( 0.952 -3.970 2.639) 4.861 4.476 ( 6.792 13.513 10.136) 18.207 4.921 ( -1.194 -9.153 -6.858) 11.499 5.637 ( 3.532 -33.825 3.697) 34.209 6.446 ( 7.870 5.791 0.060) 9.771 6.584 ( -1.999 -6.045 -1.378) 6.514 7.053 ( -0.594 32.589 -8.506) 33.686 8.810 ( 15.324 20.766 0.324) 25.810 9.043 ( 3.349 16.327 3.710) 17.075 10.446 ( 13.760 -9.037 9.799) 19.159 11.378 ( 2.867 -4.697 -15.251) 16.214 12.820 ( 3.992 -7.251 18.549) 20.312 14.270 ( -6.320 -9.490 -7.627) 13.717 16.020 ( 0.116 28.784 0.200) 28.785 22.095 ( 14.602 16.738 0.157) 22.213 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -7.902 0.763 2.386) 8.289 2.116 ( -6.430 1.014 -3.770) 7.523 2.417 ( 2.699 -0.243 1.760) 3.231 2.585 ( -6.196 2.209 -4.801) 8.144 3.132 ( -1.556 -5.756 -11.565) 13.012 3.531 ( 8.670 1.267 6.671) 11.012 3.827 ( -3.021 -0.794 -0.829) 3.232 4.492 ( -9.306 9.303 -6.372) 14.620 4.721 ( -2.244 -11.109 11.002) 15.795 5.680 ( -1.605 -25.421 -4.868) 25.932 6.138 ( -19.160 -2.022 5.312) 19.985 6.560 ( -0.135 -2.086 3.896) 4.421 6.892 ( -2.609 45.740 3.480) 45.946 8.372 ( -29.315 16.905 -1.168) 33.860 8.998 ( -7.294 17.461 -0.631) 18.934 10.315 ( -24.962 -0.514 -10.671) 27.152 11.076 ( 0.671 -5.176 9.297) 10.661 13.167 ( 4.342 -8.064 -18.878) 20.982 14.278 ( 9.824 -10.684 7.882) 16.516 16.024 ( -0.517 25.025 -0.806) 25.043 21.671 ( -27.570 17.951 0.784) 32.908 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 5.210 5.210 0.000) 7.368 1.974 ( 6.160 6.160 0.000) 8.711 2.469 ( 7.585 7.585 0.000) 10.727 2.503 ( -3.376 -3.376 0.000) 4.775 2.706 ( -1.009 -1.009 0.000) 1.427 3.725 ( 3.276 3.276 0.000) 4.634 4.046 ( -6.970 -6.970 0.000) 9.858 4.114 ( 12.342 12.342 0.000) 17.454 4.848 ( -6.341 -6.341 0.000) 8.968 5.107 ( -10.370 -10.370 0.000) 14.665 6.294 ( 10.873 10.873 0.000) 15.377 6.650 ( -3.317 -3.317 0.000) 4.691 7.783 ( 25.932 25.932 0.000) 36.673 7.862 ( 26.311 26.311 0.000) 37.209 9.181 ( 13.973 13.973 0.000) 19.761 9.664 ( 2.359 2.359 0.000) 3.336 11.309 ( 3.017 3.017 0.000) 4.267 12.479 ( -2.375 -2.375 0.000) 3.358 14.508 ( -11.096 -11.096 0.000) 15.692 16.276 ( 12.887 12.887 0.000) 18.225 21.610 ( 26.011 26.011 0.000) 36.786 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -1.742 -7.541 -0.067) 7.740 2.159 ( -2.621 -1.605 -1.406) 3.379 2.336 ( 3.157 -0.347 1.611) 3.561 2.640 ( 0.863 -8.089 -3.847) 8.999 3.157 ( 6.768 1.139 6.871) 9.712 3.439 ( -4.538 -1.831 -3.045) 5.763 3.684 ( -6.016 -6.256 2.495) 9.031 4.479 ( 2.008 -13.233 -12.324) 18.194 4.910 ( -3.368 -31.995 3.264) 32.337 5.110 ( 8.024 9.658 8.419) 15.118 6.322 ( -5.048 -13.841 -4.059) 15.282 6.414 ( -1.292 -6.261 -0.027) 6.393 7.965 ( -0.708 52.234 -0.663) 52.243 9.361 ( 0.375 17.450 0.002) 17.455 9.414 ( 1.650 15.634 1.599) 15.801 10.444 ( 8.221 -12.164 4.256) 15.286 11.258 ( -5.808 -3.993 -12.092) 13.997 12.726 ( 4.952 -10.595 15.868) 19.712 13.991 ( -2.502 -9.301 -7.751) 12.363 16.599 ( 0.061 26.450 -0.012) 26.450 22.633 ( 0.042 21.630 -0.015) 21.630 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -5.495 5.495 0.853) 7.818 2.039 ( -3.591 3.591 -6.314) 8.103 2.441 ( 3.234 -3.234 2.935) 5.435 2.546 ( -3.570 3.570 -5.319) 7.333 3.043 ( 0.114 -0.114 -13.085) 13.086 3.675 ( 2.619 -2.619 1.898) 4.162 3.856 ( 5.555 -5.555 9.807) 12.565 4.216 ( 0.312 -0.312 -5.787) 5.803 4.698 ( -4.144 4.144 4.180) 7.198 5.437 ( 6.601 -6.601 -10.389) 13.967 5.870 ( -10.667 10.667 16.334) 22.235 6.543 ( 1.408 -1.408 5.020) 5.401 7.665 ( -27.225 27.225 1.845) 38.546 7.938 ( -25.571 25.571 -3.398) 36.322 9.130 ( -14.277 14.277 2.336) 20.326 10.016 ( -14.330 14.330 -10.233) 22.703 11.028 ( 4.066 -4.066 6.992) 9.053 13.127 ( 7.544 -7.544 -21.322) 23.842 14.272 ( 11.915 -11.915 8.947) 19.078 16.301 ( -12.299 12.299 -1.052) 17.425 21.556 ( -28.304 28.304 1.996) 40.078 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 2.462 2.462 0.000) 3.482 2.094 ( -0.337 -0.337 0.000) 0.477 2.314 ( -5.327 -5.327 0.000) 7.533 2.636 ( -1.989 -1.989 0.000) 2.813 2.795 ( 7.185 7.185 0.000) 10.161 3.682 ( -11.215 -11.215 0.000) 15.861 3.769 ( -0.821 -0.821 0.000) 1.161 4.518 ( -17.875 -17.875 0.000) 25.279 4.529 ( 8.144 8.144 0.000) 11.517 4.714 ( -1.054 -1.054 0.000) 1.491 6.436 ( -3.579 -3.579 0.000) 5.062 6.453 ( -5.684 -5.684 0.000) 8.039 8.769 ( 23.254 23.254 0.000) 32.886 8.883 ( 23.350 23.350 0.000) 33.022 9.637 ( 8.853 8.853 0.000) 12.520 9.767 ( 2.925 2.925 0.000) 4.136 11.380 ( 0.416 0.416 0.000) 0.589 12.343 ( -4.289 -4.289 0.000) 6.065 14.122 ( -8.337 -8.337 0.000) 11.790 16.809 ( 12.800 12.800 0.000) 18.102 22.585 ( 21.846 21.846 0.000) 30.895 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -0.227 -16.403 7.758) 18.146 2.096 ( -0.980 -1.035 -1.407) 2.003 2.373 ( 0.221 0.297 -3.344) 3.364 2.513 ( 3.794 -7.561 -2.287) 8.763 3.259 ( 4.095 -1.571 7.379) 8.584 3.353 ( -0.696 -1.512 11.123) 11.247 3.489 ( -5.352 0.549 -6.393) 8.356 4.207 ( 8.812 -23.841 -1.458) 25.459 4.435 ( 0.889 -7.637 -18.187) 19.746 5.469 ( 10.324 6.733 11.566) 16.903 5.888 ( -9.770 -11.421 -2.057) 15.170 6.312 ( 1.930 -4.567 1.071) 5.073 8.911 ( -4.084 43.184 -0.137) 43.377 9.466 ( -19.937 11.036 -0.576) 22.795 9.696 ( -2.338 11.734 0.640) 11.982 10.333 ( 6.811 -12.093 -3.025) 14.204 11.058 ( -8.611 1.343 -6.492) 10.867 12.629 ( 7.868 -10.927 13.730) 19.231 13.821 ( 1.904 -6.553 -7.135) 9.873 16.985 ( -5.606 16.119 0.077) 17.066 22.931 ( -13.162 20.870 0.116) 24.674 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -16.043 -16.043 0.000) 22.688 2.129 ( 1.915 1.915 0.000) 2.708 2.134 ( -3.215 -3.215 0.000) 4.547 2.537 ( -2.987 -2.987 0.000) 4.224 3.007 ( 3.503 3.503 0.000) 4.955 3.304 ( -5.359 -5.359 0.000) 7.578 3.721 ( -0.888 -0.888 0.000) 1.255 3.787 ( -16.310 -16.310 0.000) 23.066 4.710 ( 0.378 0.378 0.000) 0.534 4.781 ( 4.246 4.246 0.000) 6.005 6.144 ( -8.514 -8.514 0.000) 12.040 6.257 ( -3.664 -3.664 0.000) 5.182 9.580 ( 16.228 16.228 0.000) 22.949 9.632 ( 13.379 13.379 0.000) 18.921 9.892 ( 4.085 4.085 0.000) 5.777 9.893 ( 3.011 3.011 0.000) 4.258 11.338 ( -2.304 -2.304 0.000) 3.258 12.167 ( -3.944 -3.944 0.000) 5.578 13.850 ( -5.016 -5.016 0.000) 7.094 17.228 ( 7.552 7.552 0.000) 10.681 23.281 ( 12.332 12.332 0.000) 17.439 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.944 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.962 ( 0.000 0.000 0.000) 0.000 9.972 ( 0.000 0.000 0.000) 0.000 11.267 ( -0.000 -0.000 0.000) 0.000 12.079 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 17.381 ( 0.000 0.000 0.000) 0.000 23.531 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -28.707 0.000 0.000) 28.707 0.614 ( -29.419 0.000 0.000) 29.419 1.160 ( -54.387 0.000 0.000) 54.387 2.458 ( 0.437 -0.000 -0.000) 0.437 2.461 ( 0.163 -0.000 -0.000) 0.163 2.901 ( -8.721 0.000 0.000) 8.721 4.064 ( 11.407 -0.000 -0.000) 11.407 4.611 ( 9.198 -0.000 -0.000) 9.198 4.906 ( -28.187 0.000 0.000) 28.187 5.002 ( -5.984 0.000 0.000) 5.984 5.243 ( -12.244 0.000 0.000) 12.244 6.081 ( 13.464 -0.000 -0.000) 13.464 6.301 ( -3.944 0.000 0.000) 3.944 6.462 ( -10.737 0.000 0.000) 10.737 7.597 ( -21.891 0.000 0.000) 21.891 9.487 ( -2.049 0.000 0.000) 2.049 10.909 ( -3.569 0.000 0.000) 3.569 12.568 ( 0.347 -0.000 -0.000) 0.347 15.557 ( 2.001 -0.000 -0.000) 2.001 15.700 ( 13.802 -0.000 -0.000) 13.802 19.610 ( -20.948 0.000 0.000) 20.948 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 22.110 0.000 9.242) 23.964 1.268 ( 21.394 0.000 12.501) 24.779 2.302 ( 37.138 0.000 18.207) 41.361 2.416 ( -0.693 -0.000 -2.891) 2.973 2.432 ( 0.512 -0.000 -1.785) 1.857 3.157 ( 12.696 -0.000 2.586) 12.956 3.798 ( -3.860 -0.000 -5.070) 6.372 4.393 ( -15.918 0.000 1.003) 15.950 5.182 ( 7.415 0.000 4.199) 8.521 5.357 ( 34.521 -0.000 -19.185) 39.494 5.558 ( 13.596 -0.000 -1.116) 13.642 5.877 ( -2.899 0.000 3.388) 4.459 6.356 ( 7.101 -0.000 -5.229) 8.819 6.797 ( 20.589 -0.000 1.135) 20.620 8.015 ( 19.458 -0.000 -1.914) 19.551 8.918 ( 43.918 -0.000 -43.472) 61.795 11.314 ( -6.734 0.000 9.905) 11.977 13.100 ( -18.393 0.000 48.950) 52.291 15.331 ( -18.897 0.000 -3.530) 19.224 15.501 ( -3.580 0.000 0.008) 3.580 19.945 ( 41.553 -0.000 -18.127) 45.335 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 4.149 -0.000 -4.021) 5.778 2.194 ( 5.797 -0.000 1.287) 5.938 2.330 ( -0.561 0.000 0.088) 0.567 2.712 ( 12.869 -0.000 0.983) 12.906 3.233 ( -8.959 0.000 2.781) 9.380 3.465 ( -4.906 0.000 0.963) 4.999 3.726 ( 3.364 -0.000 -0.267) 3.375 4.308 ( 11.315 -0.000 1.359) 11.397 5.258 ( -6.160 -0.000 -2.942) 6.826 5.608 ( 2.839 0.000 2.587) 3.841 6.516 ( 7.724 -0.000 1.951) 7.966 6.703 ( 4.434 -0.000 -2.162) 4.933 6.922 ( 11.957 -0.000 -4.967) 12.947 8.111 ( 12.524 -0.000 0.180) 12.525 8.694 ( 4.380 -0.000 1.224) 4.548 10.870 ( 19.035 0.000 14.145) 23.715 11.211 ( 0.458 -0.000 -13.889) 13.896 13.303 ( -1.315 0.000 11.744) 11.817 14.402 ( -5.208 -0.000 -4.197) 6.688 15.269 ( -2.408 0.000 0.004) 2.408 21.774 ( 15.322 -0.000 0.749) 15.341 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -13.263 0.000 -3.053) 13.610 2.103 ( -12.773 0.000 4.792) 13.642 2.366 ( 1.755 0.000 1.078) 2.060 2.461 ( -8.279 0.000 -0.552) 8.298 3.230 ( -3.231 -0.000 -7.695) 8.346 3.615 ( -7.968 0.000 -0.424) 7.979 3.637 ( 2.896 0.000 6.345) 6.974 3.989 ( -3.155 -0.000 -6.950) 7.633 5.450 ( 8.117 -0.000 1.236) 8.210 5.452 ( -6.157 -0.000 -3.147) 6.914 6.285 ( -14.836 0.000 1.091) 14.876 6.652 ( -6.223 0.000 3.260) 7.025 6.746 ( -22.298 0.000 10.233) 24.535 7.751 ( -22.045 0.000 -0.575) 22.052 8.518 ( -7.477 -0.000 -3.076) 8.085 10.242 ( -24.436 0.000 -2.948) 24.614 11.374 ( -7.166 0.000 9.553) 11.942 12.894 ( -2.437 -0.000 -23.818) 23.942 14.698 ( 11.277 0.000 6.145) 12.843 15.335 ( 3.979 -0.000 -0.006) 3.979 21.339 ( -26.805 0.000 0.915) 26.820 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 15.506 5.688 4.226) 17.048 1.741 ( 19.483 3.648 0.769) 19.836 2.365 ( 1.292 -0.455 0.623) 1.505 2.475 ( -1.680 3.292 -1.945) 4.176 2.907 ( 17.879 -3.041 12.813) 22.206 3.509 ( 8.980 8.420 2.336) 12.530 3.710 ( 0.123 1.924 -2.915) 3.495 4.142 ( -8.855 3.883 2.381) 9.958 5.248 ( 1.800 -13.478 -8.735) 16.162 5.590 ( 6.628 3.183 7.161) 10.264 5.961 ( 15.032 -9.690 1.060) 17.916 6.205 ( 21.194 20.325 -13.957) 32.513 6.584 ( 4.023 5.099 -4.168) 7.717 7.415 ( 31.245 11.659 1.222) 33.372 8.470 ( 11.425 13.515 0.121) 17.698 9.690 ( 28.847 1.848 -9.939) 30.567 11.249 ( 2.186 -1.885 -0.186) 2.892 12.865 ( -3.094 -3.437 28.858) 29.226 14.879 ( -15.491 -8.385 -5.518) 18.458 15.606 ( -2.807 16.296 0.487) 16.543 20.804 ( 34.538 9.521 -5.226) 36.205 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 0.000 -0.816 0.000) 0.816 2.261 ( 0.000 0.025 0.000) 0.025 2.329 ( 0.000 0.953 -0.000) 0.953 2.869 ( 0.000 -4.958 -0.000) 4.958 3.093 ( 0.000 2.654 0.000) 2.654 3.373 ( 0.000 -1.673 0.000) 1.673 4.025 ( 0.000 13.375 0.000) 13.375 4.283 ( 0.000 -1.816 0.000) 1.816 5.075 ( 0.000 -10.932 0.000) 10.932 6.050 ( 0.000 35.817 0.000) 35.817 6.352 ( 0.000 -24.388 0.000) 24.388 6.686 ( 0.000 -5.864 0.000) 5.864 6.836 ( 0.000 -14.135 0.000) 14.135 8.510 ( 0.000 21.839 0.000) 21.839 8.854 ( 0.000 10.805 0.000) 10.805 10.985 ( 0.000 -7.447 0.000) 7.447 11.201 ( 0.000 -1.483 -0.000) 1.483 13.241 ( 0.000 -5.044 0.000) 5.044 14.263 ( 0.000 -7.560 0.000) 7.560 15.483 ( 0.000 21.867 0.000) 21.867 22.007 ( 0.000 8.008 0.000) 8.008 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 10.022 25.061 0.000) 26.991 1.334 ( 13.169 18.934 0.000) 23.063 2.242 ( 12.217 32.636 0.000) 34.848 2.378 ( -2.896 -1.623 0.000) 3.320 2.517 ( 2.999 -0.031 -0.000) 2.999 3.269 ( 12.538 12.321 -0.000) 17.579 3.743 ( -9.004 -3.263 0.000) 9.578 4.359 ( -1.243 -12.124 -0.000) 12.187 5.210 ( 7.405 9.092 0.000) 11.726 5.518 ( -2.025 27.159 0.000) 27.234 5.578 ( -18.847 -9.580 0.000) 21.142 5.977 ( 34.166 14.997 -0.000) 37.313 6.549 ( 8.538 4.291 -0.000) 9.556 6.799 ( 2.172 26.474 0.000) 26.563 8.189 ( 14.559 18.197 0.000) 23.305 9.571 ( -1.188 7.363 0.000) 7.458 11.066 ( 3.610 6.776 0.000) 7.678 12.556 ( -0.664 -0.173 0.000) 0.686 15.257 ( -9.845 -16.883 -0.000) 19.544 15.644 ( 11.154 -1.207 -0.000) 11.219 20.235 ( 10.405 29.751 0.000) 31.518 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 8.297 -0.168 -1.839) 8.500 2.066 ( 9.104 1.015 0.800) 9.196 2.440 ( -4.317 -0.230 -0.758) 4.389 2.536 ( 9.248 3.030 0.240) 9.735 2.929 ( 3.142 -7.070 9.628) 12.351 3.672 ( -3.699 1.022 -6.590) 7.625 3.824 ( 0.766 4.734 -2.587) 5.449 4.314 ( 8.791 7.633 11.605) 16.438 4.925 ( 0.357 -12.714 -9.675) 15.980 5.555 ( 4.502 -25.061 7.425) 26.523 6.246 ( 12.323 7.548 -4.693) 15.193 6.623 ( -1.718 -2.721 -2.620) 4.150 7.009 ( 4.684 37.067 -8.171) 38.245 8.353 ( 30.134 16.765 0.696) 34.491 8.963 ( 5.056 18.321 2.877) 19.223 10.119 ( 18.700 -5.898 8.940) 21.549 11.284 ( 5.265 -3.235 -11.991) 13.490 12.770 ( 0.926 -5.244 20.906) 21.573 14.434 ( -10.145 -10.144 -7.298) 16.096 16.011 ( 0.963 25.042 0.531) 25.066 21.686 ( 25.728 17.822 -0.708) 31.306 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -5.356 -0.725 2.248) 5.854 2.212 ( -3.087 -1.021 0.066) 3.252 2.370 ( 1.788 -0.265 -0.869) 2.006 2.698 ( -4.560 -3.157 -2.054) 5.914 3.155 ( -0.799 -0.213 -7.622) 7.666 3.405 ( 3.977 0.911 4.977) 6.435 3.875 ( -1.636 -8.240 0.675) 8.428 4.651 ( -6.284 16.177 -6.269) 18.452 4.760 ( -1.220 -10.661 8.668) 13.794 5.700 ( -0.438 -33.932 -2.499) 34.027 6.446 ( -11.322 -8.398 0.086) 14.097 6.554 ( 0.521 -5.813 1.706) 6.080 6.922 ( -0.323 46.322 3.980) 46.494 8.816 ( -14.948 20.916 -0.259) 25.710 9.096 ( -2.835 16.002 -1.436) 16.314 10.681 ( -10.979 -9.711 -13.738) 20.089 11.109 ( -3.680 -3.193 11.691) 12.666 13.113 ( 1.316 -8.293 -9.240) 12.485 14.133 ( 4.771 -9.932 4.490) 11.898 16.025 ( 0.212 28.733 -0.339) 28.736 22.099 ( -14.798 16.431 -0.274) 22.114 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -12.806 12.806 -4.068) 18.562 1.638 ( -10.775 10.775 -6.085) 16.408 2.346 ( -0.356 0.356 -0.840) 0.979 2.532 ( -0.832 0.832 2.435) 2.704 2.671 ( -11.978 11.978 -13.912) 21.920 3.618 ( -13.771 13.771 -5.610) 20.267 3.621 ( 0.027 -0.027 -0.554) 0.556 4.314 ( 6.307 -6.307 -1.647) 9.070 5.026 ( 8.571 -8.571 13.261) 17.966 5.483 ( 3.716 -3.716 -10.370) 11.626 5.555 ( -17.902 17.902 13.456) 28.670 6.572 ( -14.889 14.889 7.811) 22.459 6.676 ( -16.306 16.306 1.851) 23.134 6.950 ( -18.860 18.860 -1.929) 26.741 8.521 ( -17.903 17.903 1.647) 25.372 9.372 ( -16.266 16.266 15.923) 27.977 11.215 ( 2.239 -2.239 -3.313) 4.583 12.867 ( 5.818 -5.818 -31.391) 32.451 14.959 ( 14.518 -14.518 5.225) 21.187 15.857 ( -8.186 8.186 -1.046) 11.623 20.504 ( -27.395 27.395 8.116) 39.583 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 4.764 11.435 0.000) 12.388 1.848 ( 5.987 15.502 0.000) 16.618 2.367 ( 2.581 4.266 0.000) 4.985 2.534 ( 0.347 -2.647 -0.000) 2.670 2.734 ( -1.727 6.761 0.000) 6.978 3.635 ( 5.915 3.698 -0.000) 6.976 3.880 ( 10.374 14.711 0.000) 18.001 4.119 ( -0.652 -10.444 -0.000) 10.464 5.078 ( -16.194 -4.063 0.000) 16.696 5.348 ( -12.028 4.606 0.000) 12.880 6.041 ( 12.480 15.863 0.000) 20.184 6.682 ( 0.490 -0.702 -0.000) 0.856 6.955 ( 39.542 8.763 -0.000) 40.501 7.636 ( 11.003 39.493 0.000) 40.997 8.815 ( 19.885 8.947 -0.000) 21.805 9.715 ( -4.974 12.653 0.000) 13.595 11.266 ( 1.543 7.097 0.000) 7.263 12.527 ( -2.238 -0.246 0.000) 2.252 14.736 ( -11.224 -12.998 -0.000) 17.174 15.962 ( 18.164 3.636 -0.000) 18.524 21.141 ( 19.654 29.264 0.000) 35.251 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 2.983 -1.659 -1.708) 3.817 2.185 ( 3.389 -3.372 -0.805) 4.848 2.303 ( -2.491 -3.067 1.653) 4.283 2.624 ( 1.126 -5.067 -3.569) 6.300 3.002 ( 8.126 1.833 9.973) 12.995 3.556 ( -6.692 -1.265 -6.844) 9.656 3.799 ( -5.310 -2.467 2.000) 6.187 4.402 ( 5.881 -13.103 -11.168) 18.194 4.877 ( 5.239 -23.100 -0.255) 23.688 5.055 ( -1.713 -1.937 14.770) 14.995 6.374 ( -0.208 -7.568 -7.915) 10.953 6.466 ( -3.615 -5.776 -1.081) 6.900 7.961 ( 1.306 50.523 -1.606) 50.565 9.178 ( 18.141 16.007 0.225) 24.195 9.378 ( 1.645 16.522 3.149) 16.899 10.245 ( 11.773 -10.561 8.720) 18.061 11.290 ( 1.715 -3.941 -14.159) 14.797 12.663 ( 1.548 -8.117 18.373) 20.146 14.074 ( -5.877 -9.822 -8.335) 14.159 16.572 ( 2.842 25.130 0.079) 25.290 22.493 ( 13.668 22.293 -0.066) 26.150 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -5.337 2.848 1.427) 6.216 2.108 ( -3.050 -1.878 -2.288) 4.250 2.364 ( 3.277 -4.556 1.083) 5.715 2.595 ( -1.267 -1.235 -3.519) 3.939 3.088 ( -4.322 1.429 -12.066) 12.896 3.552 ( 7.779 0.246 7.366) 10.716 3.770 ( 2.019 -4.763 10.869) 12.038 4.282 ( -3.960 -11.736 -6.800) 14.130 4.766 ( -3.588 -6.791 2.225) 7.997 5.344 ( 3.700 -3.270 -10.386) 11.500 6.080 ( -9.373 -3.055 12.788) 16.147 6.496 ( 2.935 -3.999 3.278) 5.946 7.876 ( -4.587 49.669 0.780) 49.886 8.659 ( -34.472 12.073 -1.395) 36.551 9.342 ( -6.905 16.026 0.705) 17.465 10.285 ( -11.689 -2.634 -16.990) 20.790 10.991 ( -0.971 -2.638 11.394) 11.736 13.002 ( 4.817 -8.104 -13.983) 16.865 14.063 ( 8.688 -10.445 7.118) 15.338 16.486 ( -6.497 20.160 -0.506) 21.187 22.099 ( -24.632 23.950 0.645) 34.362 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -0.246 7.281 0.000) 7.286 2.082 ( 0.901 4.449 0.000) 4.539 2.408 ( -3.709 -5.663 -0.000) 6.770 2.659 ( 6.287 10.871 0.000) 12.558 2.692 ( -4.232 -0.465 0.000) 4.257 3.764 ( 1.336 0.516 -0.000) 1.432 3.862 ( -5.962 -10.570 -0.000) 12.136 4.367 ( 8.673 13.007 0.000) 15.633 4.795 ( -7.943 -0.319 0.000) 7.950 4.952 ( -24.873 -5.219 0.000) 25.415 6.444 ( 3.121 4.046 0.000) 5.110 6.565 ( -5.173 -4.895 0.000) 7.122 7.936 ( 46.524 3.982 -0.000) 46.694 8.639 ( 12.272 35.102 0.000) 37.186 9.310 ( 19.129 1.503 -0.000) 19.188 9.864 ( -7.892 15.090 0.000) 17.029 11.388 ( -1.265 4.546 0.000) 4.719 12.441 ( -5.133 -1.206 0.000) 5.273 14.307 ( -9.979 -8.845 0.000) 13.334 16.474 ( 20.682 7.113 -0.000) 21.871 22.117 ( 23.671 23.355 -0.000) 33.253 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -7.622 -14.911 4.280) 17.284 2.104 ( -0.056 -3.979 -4.053) 5.680 2.310 ( 5.285 -2.291 1.889) 6.062 2.500 ( -1.860 -5.440 -3.777) 6.879 3.166 ( 5.292 -0.095 8.834) 10.298 3.399 ( -3.996 -2.077 8.020) 9.198 3.604 ( -6.019 -1.595 -3.758) 7.272 4.115 ( 0.462 -27.156 -3.976) 27.449 4.384 ( 4.080 -11.846 -19.795) 23.427 5.286 ( 7.726 4.508 18.249) 20.324 6.066 ( -8.149 -10.859 -6.631) 15.109 6.301 ( -1.059 -5.022 0.371) 5.145 8.951 ( -0.124 44.361 -0.131) 44.361 9.658 ( 0.625 12.387 -0.349) 12.408 9.700 ( 1.077 12.459 1.236) 12.567 10.208 ( 6.517 -10.821 1.818) 12.762 11.190 ( -4.120 -2.810 -10.610) 11.724 12.524 ( 2.807 -9.248 17.380) 19.886 13.819 ( -1.729 -7.692 -8.419) 11.534 17.042 ( -0.147 17.566 -0.005) 17.567 23.067 ( -0.154 20.558 -0.014) 20.559 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -8.897 -5.653 0.000) 10.541 2.135 ( -2.056 6.585 0.000) 6.898 2.212 ( -4.133 -4.427 -0.000) 6.056 2.595 ( -3.112 -2.363 0.000) 3.907 2.939 ( 3.222 7.122 0.000) 7.817 3.459 ( -9.775 -10.126 -0.000) 14.075 3.733 ( -0.478 -2.778 -0.000) 2.819 4.241 ( -28.244 -9.554 0.000) 29.816 4.715 ( -1.415 0.438 0.000) 1.481 4.724 ( 2.377 11.456 0.000) 11.700 6.317 ( -8.423 -7.938 0.000) 11.574 6.351 ( -5.565 -4.199 0.000) 6.971 8.922 ( 42.535 3.400 -0.000) 42.671 9.448 ( 10.960 21.102 0.000) 23.778 9.653 ( 14.246 0.126 -0.000) 14.246 9.990 ( -7.172 11.913 0.000) 13.906 11.387 ( -2.947 -0.438 0.000) 2.980 12.284 ( -7.350 -1.212 0.000) 7.449 13.983 ( -8.047 -5.425 0.000) 9.705 16.990 ( 16.450 5.614 -0.000) 17.382 22.939 ( 20.940 12.722 -0.000) 24.502 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 6.550 -6.550 13.348) 16.247 2.060 ( 2.320 -2.320 -4.045) 5.209 2.369 ( 6.118 -6.118 1.349) 8.757 2.389 ( -0.741 0.741 -4.806) 4.919 3.212 ( 2.649 -2.649 7.762) 8.619 3.342 ( -0.358 0.358 13.397) 13.406 3.542 ( -3.500 3.500 -8.645) 9.962 3.782 ( 15.870 -15.870 0.606) 22.451 4.340 ( 3.954 -3.954 -26.826) 27.402 5.446 ( 7.251 -7.251 21.214) 23.563 5.812 ( -3.082 3.082 -8.013) 9.122 6.239 ( 2.485 -2.485 0.865) 3.619 9.559 ( -16.376 16.376 0.171) 23.159 9.664 ( -12.894 12.894 -0.745) 18.251 9.868 ( -4.889 4.889 0.574) 6.938 10.130 ( 7.527 -7.527 -2.292) 10.888 11.097 ( -2.431 2.431 -7.908) 8.623 12.451 ( 6.620 -6.620 16.802) 19.234 13.721 ( 3.295 -3.295 -8.186) 9.419 17.221 ( -7.710 7.710 0.107) 10.904 23.275 ( -12.565 12.565 0.088) 17.770 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( -1.279 2.637 0.498) 2.973 2.196 ( 1.231 6.215 -0.615) 6.366 2.342 ( 0.905 -3.522 -0.625) 3.689 2.755 ( -0.219 14.812 4.197) 15.397 3.090 ( -5.443 -3.387 -4.615) 7.899 3.551 ( 0.087 -4.306 11.496) 12.276 3.915 ( 5.507 8.140 -2.888) 10.244 4.127 ( 8.332 2.133 -11.148) 14.081 5.163 ( -10.932 -4.188 3.582) 12.243 5.892 ( 24.398 6.627 -6.844) 26.192 6.314 ( -18.036 5.536 1.009) 18.893 6.695 ( -4.564 1.093 1.727) 5.001 6.903 ( -7.809 6.842 11.148) 15.234 8.375 ( 21.337 13.312 -0.211) 25.150 8.758 ( 11.220 4.482 -4.054) 12.744 10.589 ( -5.002 15.104 -9.758) 18.665 11.463 ( -3.385 3.566 15.683) 16.435 12.939 ( -4.370 5.678 -18.959) 20.268 14.440 ( -7.120 -6.560 6.921) 11.901 15.500 ( 21.124 -1.730 -0.104) 21.195 21.844 ( 8.302 15.101 -0.391) 17.237 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -18.533 -12.133 0.000) 22.151 2.096 ( -2.330 -0.652 0.000) 2.420 2.213 ( -3.439 6.202 0.000) 7.092 2.477 ( -2.040 -2.741 -0.000) 3.417 3.076 ( 0.259 3.281 0.000) 3.292 3.236 ( -1.487 -1.956 -0.000) 2.457 3.618 ( -19.148 -0.276 0.000) 19.150 3.690 ( 1.597 -2.339 -0.000) 2.832 4.714 ( 0.464 -0.185 -0.000) 0.500 4.917 ( -4.291 9.513 0.000) 10.436 5.989 ( -4.668 -6.716 -0.000) 8.179 6.212 ( -3.002 -0.700 0.000) 3.082 9.661 ( 25.227 -0.111 -0.000) 25.227 9.856 ( 6.625 0.671 -0.000) 6.659 9.888 ( 7.431 1.002 -0.000) 7.498 10.029 ( -5.778 4.872 0.000) 7.558 11.283 ( -1.599 -3.348 -0.000) 3.710 12.143 ( -6.189 1.858 0.000) 6.461 13.789 ( -4.269 -1.019 0.000) 4.389 17.299 ( 8.346 -0.235 -0.000) 8.350 23.405 ( 12.322 -0.194 -0.000) 12.324 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 0.203 -2.542 -0.162) 2.556 2.242 ( -2.655 -1.572 0.192) 3.092 2.328 ( 0.908 2.768 -1.851) 3.452 2.799 ( -7.371 0.702 4.559) 8.695 3.122 ( 2.098 6.267 -3.230) 7.356 3.471 ( -1.284 -3.148 9.563) 10.149 3.848 ( -10.262 -1.534 -4.909) 11.478 4.568 ( 18.041 2.134 -8.465) 20.042 4.871 ( -7.247 -3.816 4.265) 9.234 5.695 ( -37.045 2.255 -0.734) 37.121 6.547 ( -2.564 1.367 -1.346) 3.202 6.549 ( -7.260 -1.436 0.245) 7.405 6.992 ( 37.694 -4.814 5.856) 38.448 8.963 ( 22.117 0.103 -0.178) 22.118 9.098 ( 15.551 1.850 -2.129) 15.805 10.670 ( -9.938 8.892 -7.004) 15.063 11.345 ( -4.603 -7.316 13.882) 16.353 12.930 ( -9.366 7.189 -14.355) 18.587 14.178 ( -9.179 -2.993 6.947) 11.895 16.023 ( 29.901 0.260 0.040) 29.902 22.249 ( 16.122 0.434 0.019) 16.128 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -3.105 -3.455 -2.500) 5.275 2.129 ( -6.328 -1.414 0.793) 6.533 2.371 ( -0.065 0.334 1.150) 1.199 2.664 ( -7.132 1.416 4.341) 8.468 3.257 ( 1.584 3.339 -3.192) 4.883 3.384 ( -1.853 -1.242 1.945) 2.960 3.586 ( -9.890 -2.776 -5.845) 11.819 4.487 ( -8.945 -1.206 10.445) 13.805 4.809 ( -17.344 -5.572 -4.283) 18.714 5.291 ( 2.592 9.038 -2.378) 9.698 6.171 ( -15.113 -10.191 0.120) 18.228 6.413 ( -5.455 0.911 -1.145) 5.648 7.936 ( 52.400 -2.173 0.229) 52.446 9.194 ( 16.257 -17.079 0.378) 23.583 9.420 ( 15.480 -1.764 -0.564) 15.591 10.585 ( -12.522 5.963 1.472) 13.947 11.046 ( -0.154 -14.821 6.245) 16.084 12.870 ( -12.764 9.726 -9.889) 18.850 13.973 ( -8.472 0.712 5.795) 10.289 16.576 ( 24.662 -2.455 0.104) 24.784 22.491 ( 21.874 -14.088 -0.007) 26.019 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -1.830 -9.487 -3.414) 10.247 2.072 ( 2.963 -8.770 4.403) 10.251 2.382 ( 3.125 1.116 -2.050) 3.900 2.531 ( 2.472 -7.537 4.846) 9.295 3.281 ( -7.783 1.319 9.170) 12.100 3.519 ( -0.607 7.194 -4.279) 8.392 3.791 ( 6.146 -11.048 5.043) 13.611 4.144 ( 13.169 -3.876 -2.377) 13.931 5.117 ( -19.625 0.466 -5.434) 20.369 5.910 ( 25.142 -7.546 7.521) 27.307 6.189 ( -13.244 -7.091 2.051) 15.162 6.370 ( -5.515 -21.697 -12.125) 25.459 6.589 ( -0.241 -4.991 -4.280) 6.580 8.000 ( 18.872 -24.286 0.584) 30.762 8.689 ( 12.223 -8.655 1.088) 15.016 10.316 ( 0.178 -33.427 5.912) 33.946 11.170 ( -3.707 0.807 -7.923) 8.784 13.307 ( -5.455 4.907 22.458) 23.626 14.471 ( -8.115 10.872 -7.588) 15.544 15.555 ( 19.800 3.090 0.496) 20.045 21.405 ( 8.672 -29.513 -0.893) 30.774 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -10.427 10.427 -5.877) 15.874 2.059 ( 2.600 -2.600 0.039) 3.678 2.362 ( 0.501 -0.501 4.450) 4.506 2.606 ( -4.653 4.653 3.568) 7.486 3.314 ( 0.434 -0.434 0.362) 0.712 3.372 ( -3.003 3.003 -12.759) 13.447 3.426 ( -1.362 1.362 1.569) 2.485 4.424 ( 0.655 -0.655 14.401) 14.430 4.457 ( -14.675 14.675 -1.106) 20.782 5.630 ( 5.211 -5.211 7.970) 10.856 5.724 ( -4.194 4.194 -14.225) 15.412 6.368 ( -3.460 3.460 -1.841) 5.228 8.709 ( 24.983 -24.983 -0.132) 35.332 8.954 ( 21.847 -21.847 1.457) 30.931 9.575 ( 9.811 -9.811 -1.268) 13.933 10.488 ( -7.942 7.942 8.708) 14.212 10.881 ( 7.892 -7.892 -0.132) 11.162 12.836 ( -12.570 12.570 -7.788) 19.408 13.892 ( -5.144 5.144 4.932) 8.789 16.811 ( 12.089 -12.089 0.048) 17.097 22.567 ( 22.355 -22.355 -0.255) 31.616 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 3.162 -7.949 1.212) 8.640 1.965 ( 4.152 -8.450 7.292) 11.909 2.454 ( 3.286 -1.591 0.404) 3.673 2.477 ( 1.716 -2.331 1.295) 3.171 3.089 ( -4.100 -3.031 14.328) 15.208 3.685 ( 0.679 1.657 1.005) 2.053 3.808 ( 9.393 4.325 1.055) 10.395 4.308 ( 2.311 -7.286 3.986) 8.620 4.692 ( -12.393 0.043 -12.788) 17.807 5.643 ( -13.935 -2.580 4.025) 14.732 5.699 ( 5.447 -23.148 -10.026) 25.807 6.538 ( 2.864 -2.388 -6.402) 7.409 6.824 ( 44.413 -4.272 -1.390) 44.640 7.678 ( 10.528 -38.699 2.438) 40.179 8.795 ( 18.147 -13.124 -1.601) 22.453 9.741 ( 12.734 -31.234 0.155) 33.730 11.125 ( -5.086 3.891 -4.081) 7.593 13.295 ( -9.027 8.622 27.632) 30.321 14.522 ( -12.608 14.376 -9.057) 21.159 15.992 ( 18.306 -3.114 1.310) 18.615 21.034 ( 22.583 -35.063 -3.891) 41.887 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 13.597 -13.597 18.838) 26.919 1.060 ( 17.815 -17.815 11.631) 27.749 1.791 ( 28.580 -28.580 25.733) 47.915 2.391 ( -1.640 1.640 -2.561) 3.456 2.468 ( 1.776 -1.776 -3.316) 4.159 3.086 ( 10.958 -10.958 5.253) 16.364 3.726 ( -0.117 0.117 -11.008) 11.010 4.585 ( -3.517 3.517 0.611) 5.011 4.885 ( 10.919 -10.919 -12.246) 19.708 5.102 ( 4.420 -4.420 1.077) 6.343 5.601 ( 20.175 -20.175 -0.409) 28.535 5.824 ( -13.551 13.551 -1.065) 19.194 6.397 ( 7.190 -7.190 -4.642) 11.177 6.462 ( 6.112 -6.112 0.087) 8.644 7.787 ( 17.856 -17.856 -1.421) 25.293 8.330 ( 40.648 -40.648 -61.334) 84.061 11.416 ( -7.669 7.669 8.126) 13.552 13.410 ( -28.686 28.686 65.597) 77.128 15.539 ( -13.136 13.136 -2.514) 18.746 15.636 ( 3.172 -3.172 0.463) 4.509 19.376 ( 31.637 -31.637 -29.900) 53.813 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -29.175 0.000 0.000) 29.175 1.155 ( -24.573 0.000 0.000) 24.573 2.120 ( -41.278 0.000 0.000) 41.278 2.443 ( 1.021 -0.000 -0.000) 1.021 2.450 ( 1.083 -0.000 -0.000) 1.083 3.130 ( -13.365 0.000 0.000) 13.365 3.870 ( 8.122 -0.000 -0.000) 8.122 4.368 ( 14.137 -0.000 -0.000) 14.137 5.143 ( -7.461 0.000 0.000) 7.461 5.560 ( -25.396 0.000 0.000) 25.396 5.571 ( -30.064 0.000 0.000) 30.064 5.831 ( 10.978 -0.000 -0.000) 10.978 6.409 ( -6.653 0.000 0.000) 6.653 6.782 ( -20.864 0.000 0.000) 20.864 8.033 ( -19.361 0.000 0.000) 19.361 9.586 ( -8.770 0.000 0.000) 8.770 11.023 ( -7.953 0.000 0.000) 7.953 12.563 ( -0.029 0.000 0.000) 0.029 15.367 ( 18.060 -0.000 -0.000) 18.060 15.501 ( 3.580 -0.000 -0.000) 3.580 20.146 ( -30.843 0.000 0.000) 30.843 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 22.534 0.000 16.105) 27.698 0.870 ( 19.735 0.000 22.212) 29.713 1.482 ( 40.097 0.000 32.888) 51.859 2.425 ( -0.252 -0.000 -3.407) 3.416 2.432 ( 0.183 -0.000 -3.144) 3.150 2.940 ( 8.246 0.000 3.717) 9.045 3.710 ( 23.017 -0.000 -22.135) 31.934 4.553 ( 8.397 -0.000 -8.408) 11.883 4.893 ( -1.618 -0.000 -1.092) 1.952 5.041 ( 5.980 0.000 4.321) 7.378 5.303 ( 6.995 0.000 4.301) 8.211 6.054 ( -11.577 0.000 -2.972) 11.953 6.239 ( 4.264 -0.000 -5.603) 7.041 6.482 ( 10.478 -0.000 1.233) 10.550 7.584 ( 21.600 -0.000 -1.342) 21.642 7.764 ( 77.000 -0.000 -66.985) 102.059 11.507 ( -10.589 0.000 3.439) 11.134 13.866 ( -68.658 0.000 77.543) 103.571 15.557 ( -2.001 0.000 0.008) 2.001 15.681 ( -14.558 0.000 -1.743) 14.662 18.992 ( 59.300 -0.000 -40.888) 72.030 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 10.302 -0.000 -3.891) 11.012 2.033 ( 10.322 0.000 4.840) 11.400 2.338 ( -0.262 -0.000 -1.934) 1.951 2.505 ( 7.053 0.000 4.529) 8.382 3.373 ( -4.188 0.000 4.574) 6.201 3.581 ( -5.262 0.000 2.627) 5.881 3.620 ( 7.356 -0.000 -0.042) 7.356 4.057 ( 10.781 -0.000 -0.482) 10.792 5.388 ( -6.176 -0.000 -5.471) 8.251 5.531 ( 4.704 0.000 4.905) 6.796 6.263 ( 18.765 -0.000 -0.729) 18.779 6.578 ( 7.755 -0.000 -4.245) 8.841 6.590 ( 19.850 -0.000 -5.133) 20.503 7.760 ( 21.859 -0.000 0.329) 21.861 8.559 ( 9.245 -0.000 1.002) 9.300 10.313 ( 36.306 -0.000 4.441) 36.576 11.209 ( -0.601 -0.000 -7.659) 7.682 13.365 ( -5.490 0.000 23.853) 24.477 14.565 ( -11.258 -0.000 -7.120) 13.320 15.335 ( -3.981 0.000 0.008) 3.981 21.320 ( 30.062 -0.000 -0.955) 30.077 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -8.361 0.000 -0.827) 8.402 2.193 ( 0.452 -0.000 -0.151) 0.476 2.328 ( 1.950 -0.000 -0.065) 1.951 2.754 ( -17.049 0.000 4.162) 17.549 3.162 ( 7.366 -0.000 -3.006) 7.955 3.565 ( 3.361 0.000 10.212) 10.751 3.727 ( -3.361 0.000 -0.091) 3.362 4.155 ( -9.664 -0.000 -13.625) 16.705 5.290 ( 7.346 -0.000 0.483) 7.362 5.564 ( -4.761 0.000 -1.906) 5.128 6.521 ( -8.679 0.000 1.409) 8.792 6.744 ( -2.737 0.000 1.975) 3.375 7.056 ( -8.599 0.000 8.474) 12.072 8.105 ( -12.705 0.000 -0.359) 12.710 8.638 ( -4.730 -0.000 -4.132) 6.281 10.640 ( -15.575 -0.000 -9.538) 18.264 11.499 ( -3.830 0.000 15.730) 16.189 12.984 ( -6.263 -0.000 -19.196) 20.192 14.522 ( 6.541 0.000 6.621) 9.307 15.269 ( 2.404 -0.000 -0.003) 2.404 21.762 ( -15.200 0.000 -0.487) 15.208 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 12.655 5.227 -1.548) 13.779 1.854 ( 11.144 4.640 4.082) 12.743 2.390 ( 4.390 2.984 2.547) 5.887 2.517 ( -2.339 0.461 -1.823) 3.001 2.847 ( 5.820 -2.516 10.881) 12.594 3.651 ( 3.410 4.387 1.717) 5.815 3.833 ( 3.741 10.082 -3.163) 11.209 4.201 ( -0.843 -0.071 6.643) 6.697 4.929 ( -1.563 -13.764 -12.034) 18.350 5.477 ( 2.642 -13.767 9.843) 17.128 5.942 ( 18.266 9.516 -10.530) 23.132 6.642 ( 0.144 1.184 -4.229) 4.394 6.888 ( 6.909 42.247 -5.220) 43.125 7.643 ( 39.447 10.526 1.062) 40.841 8.814 ( 10.725 19.305 -0.356) 22.087 9.729 ( 19.443 2.008 1.072) 19.576 11.208 ( 1.844 -1.809 -4.720) 5.381 12.785 ( -2.400 -4.233 24.411) 24.891 14.672 ( -13.564 -11.716 -6.413) 19.036 15.970 ( 3.477 18.215 0.905) 18.566 21.106 ( 31.173 20.634 -3.364) 37.535 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -0.000 -1.191 0.000) 1.191 2.240 ( 0.000 -2.478 -0.000) 2.478 2.351 ( 0.000 0.924 -0.000) 0.924 2.747 ( 0.000 -7.047 -0.000) 7.047 3.163 ( 0.000 4.204 0.000) 4.204 3.366 ( 0.000 0.634 0.000) 0.634 3.891 ( 0.000 -11.295 0.000) 11.295 4.724 ( 0.000 28.439 0.000) 28.439 4.766 ( -0.000 -19.301 -0.000) 19.301 5.703 ( 0.000 -37.600 0.000) 37.600 6.546 ( 0.000 -7.362 0.000) 7.362 6.567 ( 0.000 -13.652 -0.000) 13.652 6.919 ( 0.000 49.421 0.000) 49.421 8.965 ( 0.000 22.126 0.000) 22.126 9.123 ( 0.000 15.175 0.000) 15.175 10.779 ( 0.000 -12.684 0.000) 12.684 11.162 ( 0.000 -2.289 -0.000) 2.289 13.102 ( 0.000 -8.493 -0.000) 8.493 14.086 ( 0.000 -9.772 0.000) 9.772 16.022 ( 0.000 29.924 0.000) 29.924 22.248 ( 0.000 16.126 0.000) 16.126 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 7.207 16.287 0.000) 17.810 1.752 ( 3.417 24.127 0.000) 24.368 2.360 ( -1.602 0.371 0.000) 1.644 2.494 ( 3.318 -2.218 -0.000) 3.991 2.773 ( -2.127 19.939 0.000) 20.052 3.487 ( 7.772 9.072 0.000) 11.946 3.750 ( 2.356 4.124 0.000) 4.750 4.105 ( 1.252 -12.396 -0.000) 12.459 5.415 ( 7.404 10.972 0.000) 13.236 5.433 ( -17.078 -5.816 0.000) 18.042 5.949 ( -3.260 14.391 0.000) 14.756 6.360 ( 16.349 23.944 0.000) 28.993 6.625 ( 4.864 3.403 -0.000) 5.936 7.402 ( 11.610 31.495 0.000) 33.566 8.467 ( 13.447 9.645 -0.000) 16.548 9.809 ( -3.785 16.055 0.000) 16.496 11.240 ( 1.080 10.648 0.000) 10.703 12.563 ( -1.316 1.095 0.000) 1.712 14.934 ( -8.011 -14.858 -0.000) 16.880 15.601 ( 15.964 -2.716 -0.000) 16.193 20.858 ( 8.643 31.138 0.000) 32.316 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 4.979 1.100 -0.042) 5.099 2.074 ( 6.496 0.194 0.293) 6.505 2.393 ( -5.255 -4.281 -1.503) 6.942 2.577 ( 3.946 0.630 -2.008) 4.472 2.865 ( 4.818 0.866 11.510) 12.507 3.676 ( -4.282 -0.938 -6.257) 7.640 3.910 ( -6.684 3.225 -0.687) 7.453 4.249 ( 8.969 -10.338 -5.824) 14.873 4.797 ( 2.386 -6.946 -0.882) 7.397 5.108 ( -3.776 -13.645 13.390) 19.487 6.325 ( 5.289 1.313 -11.564) 12.783 6.548 ( -4.256 -4.623 -1.963) 6.583 7.907 ( 4.294 48.053 -2.356) 48.302 8.641 ( 35.139 12.137 0.424) 37.178 9.335 ( 3.725 17.970 1.503) 18.413 9.990 ( 12.802 -6.487 12.863) 19.272 11.232 ( 3.116 -1.755 -13.290) 13.763 12.661 ( -1.239 -5.445 19.366) 20.155 14.225 ( -9.197 -10.385 -8.077) 16.052 16.477 ( 6.931 20.533 0.351) 21.674 22.111 ( 23.755 23.767 -0.549) 33.607 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -3.186 -0.631 0.453) 3.279 2.146 ( -0.792 -6.056 2.774) 6.708 2.341 ( -0.665 -2.238 -2.070) 3.121 2.602 ( 0.271 -5.705 -1.458) 5.895 3.192 ( -5.262 3.474 -9.346) 11.275 3.427 ( 4.501 0.752 6.496) 7.939 3.739 ( 1.367 -5.034 8.091) 9.627 4.336 ( -1.439 -18.414 -4.144) 18.930 4.859 ( -5.376 -23.863 1.555) 24.511 5.266 ( 4.151 6.912 -6.559) 10.393 6.224 ( -4.869 -12.195 6.438) 14.624 6.439 ( 2.403 -5.558 1.564) 6.254 7.938 ( -1.972 52.181 0.615) 52.222 9.186 ( -17.728 15.987 -0.500) 23.877 9.420 ( -1.617 15.796 -1.026) 15.911 10.454 ( -5.168 -12.470 -11.773) 17.912 11.059 ( -4.622 -1.759 8.408) 9.754 12.935 ( 1.939 -9.137 -6.629) 11.454 13.931 ( 4.468 -9.948 3.859) 11.568 16.574 ( -2.648 24.907 -0.128) 25.047 22.492 ( -13.898 22.088 0.052) 26.097 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 1.040 9.984 0.000) 10.038 2.079 ( -0.919 7.197 0.000) 7.255 2.447 ( 0.030 -4.676 -0.000) 4.676 2.550 ( 4.470 12.657 0.000) 13.423 2.821 ( -8.774 2.642 0.000) 9.163 3.720 ( 2.820 3.872 0.000) 4.790 3.914 ( 0.111 -9.518 -0.000) 9.519 4.151 ( 13.361 12.289 -0.000) 18.154 5.031 ( -14.717 -1.622 0.000) 14.806 5.468 ( -24.476 6.789 0.000) 25.400 6.289 ( 12.952 9.559 -0.000) 16.097 6.649 ( -3.053 -2.363 0.000) 3.861 7.107 ( 31.491 5.539 -0.000) 31.975 8.347 ( 16.938 30.264 0.000) 34.681 8.926 ( 18.569 3.675 -0.000) 18.930 10.030 ( -8.033 17.177 0.000) 18.963 11.427 ( -2.391 8.408 0.000) 8.741 12.538 ( -4.380 1.591 0.000) 4.660 14.507 ( -9.712 -9.738 -0.000) 13.753 16.006 ( 25.035 1.150 -0.000) 25.061 21.693 ( 17.745 24.884 0.000) 30.563 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -4.222 -6.988 0.674) 8.192 2.097 ( 1.152 -4.146 -4.277) 6.067 2.233 ( 0.658 -3.384 2.414) 4.209 2.544 ( -1.987 -3.084 -3.774) 5.263 3.052 ( 6.007 2.792 10.307) 12.252 3.508 ( -6.420 -3.571 1.450) 7.488 3.731 ( -6.853 -4.316 2.844) 8.583 4.159 ( -2.222 -14.566 -15.411) 21.322 4.317 ( -0.692 -19.072 -9.946) 21.520 5.159 ( 5.244 4.416 21.303) 22.379 6.211 ( -6.250 -8.370 -9.974) 14.443 6.354 ( -4.031 -5.311 -0.559) 6.691 8.916 ( 3.726 42.823 -0.450) 42.987 9.448 ( 20.930 10.997 0.119) 23.643 9.681 ( 0.047 13.510 2.089) 13.671 10.050 ( 9.292 -8.433 6.597) 14.176 11.226 ( -0.024 -2.524 -12.792) 13.039 12.510 ( -1.170 -6.917 18.559) 19.841 13.891 ( -5.472 -8.274 -8.845) 13.291 16.989 ( 5.612 16.395 -0.084) 17.329 22.938 ( 12.805 20.932 -0.159) 24.538 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 4.453 -4.453 4.145) 7.539 2.065 ( -1.668 1.668 0.741) 2.473 2.287 ( 1.847 -1.847 -2.407) 3.552 2.553 ( 2.584 -2.584 -1.350) 3.895 3.162 ( -5.155 5.155 -12.028) 14.065 3.510 ( 4.419 -4.419 6.792) 9.229 3.695 ( 1.571 -1.571 21.263) 21.379 4.131 ( 5.127 -5.127 -15.732) 17.323 4.483 ( 15.201 -15.201 1.526) 21.551 5.412 ( -4.786 4.786 -15.346) 16.772 6.026 ( 2.355 -2.355 16.906) 17.231 6.410 ( 4.360 -4.360 2.416) 6.622 8.718 ( -24.782 24.782 0.954) 35.061 8.922 ( -22.491 22.491 -1.787) 31.857 9.603 ( -9.389 9.389 1.551) 13.368 10.224 ( 2.536 -2.536 -17.668) 18.029 10.984 ( -1.703 1.703 10.181) 10.461 12.857 ( 6.163 -6.163 -8.699) 12.314 13.875 ( 8.114 -8.114 5.257) 12.621 16.810 ( -12.383 12.383 -0.066) 17.512 22.574 ( -22.174 22.174 0.426) 31.362 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -2.421 1.982 0.000) 3.129 2.181 ( -1.842 7.725 0.000) 7.941 2.288 ( -3.298 -6.212 -0.000) 7.033 2.686 ( -6.550 -0.176 0.000) 6.552 2.881 ( 2.611 10.865 0.000) 11.174 3.648 ( -7.842 -10.511 -0.000) 13.114 3.743 ( -0.580 -2.661 -0.000) 2.724 4.617 ( 6.825 10.828 0.000) 12.800 4.794 ( -7.025 -0.453 0.000) 7.040 4.898 ( -33.845 0.443 0.000) 33.848 6.461 ( -5.410 -2.048 0.000) 5.784 6.471 ( -6.304 -4.076 0.000) 7.507 7.980 ( 49.103 0.668 -0.000) 49.108 9.177 ( 16.158 18.221 0.000) 24.353 9.339 ( 16.884 2.194 -0.000) 17.026 10.163 ( -9.648 13.725 0.000) 16.776 11.461 ( -4.430 1.684 0.000) 4.740 12.444 ( -8.306 1.962 0.000) 8.534 14.161 ( -9.466 -5.806 0.000) 11.105 16.571 ( 25.216 2.923 -0.000) 25.385 22.494 ( 22.375 13.562 -0.000) 26.164 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -9.318 -14.500 11.783) 20.879 2.020 ( 1.123 -3.699 -7.244) 8.211 2.254 ( 4.714 -2.734 3.485) 6.469 2.428 ( -2.716 -2.033 -4.507) 5.641 3.159 ( 2.678 -0.437 8.162) 8.602 3.366 ( -2.077 -1.094 13.340) 13.545 3.605 ( -2.605 0.398 -7.917) 8.344 3.619 ( -0.062 -18.389 -0.035) 18.389 4.263 ( 3.610 -2.989 -28.825) 29.204 5.307 ( 5.560 -1.203 22.506) 23.214 5.913 ( -6.145 -4.502 -8.098) 11.118 6.219 ( -0.602 -3.011 0.535) 3.116 9.661 ( -0.074 25.250 -0.054) 25.250 9.850 ( 0.525 6.710 -0.402) 6.742 9.897 ( 0.542 7.034 0.686) 7.088 10.034 ( 3.740 -6.254 0.404) 7.298 11.146 ( -2.258 -1.539 -9.823) 10.196 12.373 ( 1.160 -5.518 18.531) 19.369 13.696 ( -0.858 -4.404 -8.829) 9.903 17.299 ( -0.166 8.346 -0.005) 8.348 23.405 ( -0.137 12.322 -0.014) 12.323 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -18.345 -9.974 0.000) 20.881 2.148 ( -2.494 -2.168 0.000) 3.305 2.288 ( -3.070 7.950 0.000) 8.522 2.545 ( -5.239 -2.153 0.000) 5.664 3.073 ( -0.089 6.143 0.000) 6.144 3.301 ( -5.615 -5.535 0.000) 7.885 3.661 ( 0.989 -4.408 -0.000) 4.518 4.138 ( -31.574 -0.725 0.000) 31.582 4.712 ( -0.619 -1.014 -0.000) 1.188 4.986 ( -1.269 14.592 0.000) 14.647 6.135 ( -9.958 -9.948 0.000) 14.075 6.296 ( -5.166 -1.260 0.000) 5.317 8.952 ( 44.253 -0.199 -0.000) 44.253 9.665 ( 12.484 0.569 -0.000) 12.497 9.682 ( 12.769 2.055 -0.000) 12.934 10.189 ( -9.773 8.367 0.000) 12.866 11.330 ( -3.148 -5.873 -0.000) 6.663 12.312 ( -10.239 4.284 0.000) 11.099 13.908 ( -7.417 -2.037 0.000) 7.692 17.042 ( 17.565 -0.209 -0.000) 17.566 23.067 ( 20.558 -0.218 -0.000) 20.559 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 0.443 -3.102 -2.459) 3.983 2.267 ( -0.144 -1.119 0.434) 1.209 2.314 ( 0.289 2.288 -1.109) 2.559 2.918 ( -4.321 -2.848 3.982) 6.530 3.085 ( 1.354 6.876 -0.539) 7.029 3.496 ( -1.599 -0.940 12.020) 12.162 4.017 ( 11.711 2.105 -0.706) 11.920 4.143 ( -0.309 -0.967 -13.488) 13.526 5.090 ( -9.382 -2.777 1.113) 9.847 5.995 ( 29.442 3.525 -3.885) 29.906 6.384 ( -22.301 1.281 1.931) 22.421 6.690 ( -6.039 -1.699 0.234) 6.278 6.917 ( -11.063 -5.431 6.960) 14.154 8.509 ( 21.840 0.011 -0.124) 21.840 8.822 ( 11.072 1.658 -2.763) 11.532 10.824 ( -5.341 8.894 -8.795) 13.601 11.429 ( -3.371 -8.299 15.036) 17.502 13.082 ( -5.560 8.869 -13.247) 16.884 14.346 ( -7.202 -3.024 6.273) 10.018 15.484 ( 21.880 0.192 0.064) 21.881 22.007 ( 8.004 0.829 0.026) 8.047 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -8.081 8.081 0.000) 11.428 2.099 ( -0.679 0.679 0.000) 0.960 2.358 ( -7.582 7.582 0.000) 10.723 2.439 ( 0.643 -0.643 -0.000) 0.909 3.134 ( -2.519 2.519 0.000) 3.563 3.213 ( 0.328 -0.328 -0.000) 0.464 3.629 ( 3.554 -3.554 -0.000) 5.027 3.777 ( -15.775 15.775 0.000) 22.309 4.700 ( 1.302 -1.302 -0.000) 1.842 5.142 ( -11.755 11.755 0.000) 16.625 5.887 ( 3.034 -3.034 -0.000) 4.290 6.230 ( -2.369 2.369 0.000) 3.350 9.558 ( 16.331 -16.331 -0.000) 23.096 9.672 ( 12.828 -12.828 -0.000) 18.142 9.862 ( 5.010 -5.010 -0.000) 7.086 10.148 ( -8.284 8.284 0.000) 11.716 11.210 ( 3.616 -3.616 -0.000) 5.114 12.246 ( -8.277 8.277 0.000) 11.706 13.809 ( -2.927 2.927 0.000) 4.140 17.220 ( 7.738 -7.738 -0.000) 10.943 23.274 ( 12.603 -12.603 -0.000) 17.823 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 0.647 -6.033 -1.906) 6.360 2.225 ( -1.887 -0.942 1.239) 2.446 2.368 ( 0.733 0.998 -0.912) 1.538 2.773 ( -3.214 -2.952 4.770) 6.465 3.224 ( 1.043 4.257 -0.214) 4.388 3.442 ( -3.715 0.043 8.700) 9.460 3.814 ( -11.754 -1.402 -6.462) 13.486 4.561 ( 20.954 -2.562 -7.357) 22.355 4.769 ( -10.417 -6.329 2.615) 12.466 5.727 ( -33.335 0.883 0.621) 33.352 6.449 ( -11.860 -11.889 0.445) 16.799 6.525 ( -5.689 -1.310 -1.281) 5.977 6.908 ( 48.306 -2.794 1.368) 48.406 8.819 ( 21.193 -14.464 0.022) 25.658 9.099 ( 16.094 -2.223 -0.628) 16.259 10.812 ( -9.832 5.083 -1.949) 11.238 11.062 ( -1.387 -20.527 7.576) 21.924 13.117 ( -11.401 11.826 -6.083) 17.517 14.149 ( -8.927 0.159 4.444) 9.973 16.031 ( 28.633 0.547 0.288) 28.639 22.104 ( 16.118 -14.942 0.230) 21.980 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 3.132 -4.533 -0.621) 5.545 2.136 ( -6.981 2.094 0.565) 7.310 2.367 ( -0.979 -0.161 1.150) 1.519 2.682 ( -2.473 -0.087 4.871) 5.464 3.286 ( 0.415 -0.782 7.819) 7.869 3.419 ( -2.140 7.000 -5.079) 8.909 3.589 ( -12.472 2.374 -8.258) 15.145 4.422 ( -2.760 -5.403 7.232) 9.440 4.718 ( -4.738 -3.368 -2.859) 6.478 5.455 ( 2.094 7.374 1.481) 7.808 5.917 ( -10.049 -14.883 -4.001) 18.398 6.438 ( -3.261 1.240 -2.657) 4.385 7.874 ( 49.913 -4.537 0.313) 50.120 8.685 ( 12.244 -33.307 1.260) 35.508 9.321 ( 15.181 -8.456 -1.195) 17.418 10.562 ( 2.358 -15.394 11.834) 19.560 10.827 ( -4.014 1.080 -6.318) 7.563 13.114 ( -14.772 14.432 -0.700) 20.664 14.022 ( -7.752 4.293 2.005) 9.085 16.494 ( 19.765 -6.073 0.367) 20.680 22.090 ( 24.073 -25.390 -0.367) 34.990 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.329 -10.737 3.837) 11.407 1.863 ( 5.827 -12.090 8.133) 15.692 2.378 ( 3.321 -1.859 -0.770) 3.883 2.441 ( 1.860 -1.600 0.196) 2.462 3.186 ( -4.886 -12.162 16.019) 20.698 3.566 ( 11.386 -8.521 3.301) 14.599 3.681 ( 0.630 5.346 0.245) 5.389 4.134 ( 8.599 5.118 -4.164) 10.838 5.110 ( -22.146 -1.085 -5.979) 22.965 5.627 ( 2.133 -24.827 -4.961) 25.408 5.942 ( 3.146 -15.795 -2.941) 16.372 6.048 ( 10.717 -6.864 1.016) 12.768 6.483 ( 5.318 -5.473 -6.302) 9.897 7.441 ( 12.528 -30.643 1.448) 33.137 8.464 ( 13.417 -14.043 -0.824) 19.440 9.528 ( 7.950 -44.580 -6.523) 45.751 11.212 ( -3.222 3.347 -3.708) 5.944 13.467 ( -7.475 11.794 32.420) 35.299 14.748 ( -9.286 16.683 -8.144) 20.758 15.618 ( 17.107 3.018 0.769) 17.388 20.694 ( 11.156 -41.079 -5.803) 42.961 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 6.095 -6.095 7.650) 11.525 1.790 ( 8.978 -8.978 9.803) 16.041 2.377 ( 3.362 -3.362 2.566) 5.403 2.464 ( 1.535 -1.535 -4.893) 5.353 2.992 ( 7.087 -7.087 19.562) 21.981 3.662 ( 1.277 -1.277 3.833) 4.237 3.755 ( 12.508 -12.508 8.626) 19.681 4.324 ( -6.205 6.205 -1.222) 8.860 4.781 ( -11.069 11.069 -12.879) 20.270 5.231 ( 19.695 -19.695 -19.049) 33.744 5.653 ( -2.777 2.777 7.882) 8.806 6.429 ( 12.183 -12.183 -7.094) 18.632 6.643 ( 18.401 -18.401 -1.303) 26.055 6.997 ( 19.932 -19.932 2.895) 28.337 8.481 ( 17.887 -17.887 -2.577) 25.426 9.114 ( 30.582 -30.582 -10.897) 44.601 11.215 ( -4.694 4.694 -2.810) 7.208 13.514 ( -13.321 13.321 34.360) 39.186 14.833 ( -16.003 16.003 -7.992) 24.001 15.882 ( 8.307 -8.307 1.480) 11.840 20.337 ( 32.850 -32.850 -8.665) 47.259 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -19.295 0.000 0.000) 19.295 1.717 ( -27.438 0.000 0.000) 27.438 2.416 ( 1.696 -0.000 -0.000) 1.696 2.420 ( 1.517 -0.000 -0.000) 1.517 2.801 ( -26.808 0.000 0.000) 26.808 3.398 ( -12.640 0.000 0.000) 12.640 3.741 ( 4.459 -0.000 -0.000) 4.459 4.090 ( 12.895 -0.000 -0.000) 12.895 5.287 ( -6.947 0.000 0.000) 6.947 5.635 ( 9.119 -0.000 -0.000) 9.119 5.951 ( -19.023 0.000 0.000) 19.023 6.294 ( -34.182 0.000 0.000) 34.182 6.552 ( -7.287 0.000 0.000) 7.287 7.257 ( -25.455 0.000 0.000) 25.455 8.326 ( -10.272 0.000 0.000) 10.272 9.849 ( -16.930 0.000 0.000) 16.930 11.228 ( -12.355 0.000 0.000) 12.355 12.577 ( -1.553 0.000 0.000) 1.553 15.024 ( 15.576 -0.000 -0.000) 15.576 15.420 ( 4.343 -0.000 -0.000) 4.343 20.777 ( -31.150 0.000 0.000) 31.150 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.000 0.000 26.041) 26.041 0.499 ( -0.000 0.000 26.041) 26.041 1.045 ( -0.000 0.000 55.742) 55.742 2.427 ( 0.000 -0.000 -3.585) 3.585 2.427 ( 0.000 -0.000 -3.585) 3.585 2.854 ( -0.000 0.000 4.189) 4.189 2.854 ( -0.000 0.000 4.189) 4.189 4.469 ( 0.000 -0.000 -6.808) 6.808 4.976 ( -0.000 0.000 4.358) 4.358 4.976 ( -0.000 0.000 4.358) 4.358 5.449 ( 0.000 -0.000 -6.615) 6.615 6.195 ( 0.000 -0.000 -5.587) 5.587 6.195 ( 0.000 -0.000 -5.587) 5.587 6.379 ( -0.000 0.000 1.142) 1.142 6.379 ( -0.000 0.000 1.142) 1.142 7.318 ( 0.000 -0.000 -0.861) 0.861 11.631 ( 0.000 -0.000 -6.625) 6.625 15.578 ( -0.000 0.000 0.008) 0.008 15.578 ( -0.000 0.000 0.008) 0.008 15.840 ( 0.000 -0.000 -0.821) 0.821 17.622 ( 0.000 -0.000 -0.984) 0.984 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 12.086 0.000 5.452) 13.259 1.786 ( 14.405 0.000 8.834) 16.898 2.341 ( -0.019 -0.000 -3.896) 3.896 2.420 ( 2.342 0.000 1.915) 3.026 3.244 ( 18.923 0.000 17.022) 25.452 3.435 ( 10.875 -0.000 0.856) 10.909 3.678 ( -5.733 0.000 0.563) 5.761 4.047 ( -10.343 -0.000 -5.600) 11.762 5.425 ( 5.808 0.000 6.779) 8.927 5.491 ( -3.803 -0.000 -7.477) 8.389 5.722 ( 34.817 -0.000 -12.838) 37.109 6.208 ( 17.445 -0.000 3.916) 17.879 6.407 ( 9.009 -0.000 -6.053) 10.853 7.279 ( 25.146 -0.000 0.339) 25.148 8.320 ( 14.785 -0.000 -0.820) 14.807 9.446 ( 50.104 -0.000 -8.443) 50.810 11.245 ( -3.128 -0.000 -3.889) 4.991 13.551 ( -14.137 0.000 34.570) 37.349 14.853 ( -17.555 -0.000 -7.480) 19.082 15.420 ( -4.345 0.000 0.010) 4.345 20.585 ( 43.248 -0.000 -6.702) 43.765 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 3.112 -0.000 -3.488) 4.675 2.265 ( 0.734 0.000 0.743) 1.044 2.313 ( -1.873 0.000 -0.671) 1.989 2.963 ( 6.679 0.000 3.022) 7.331 3.072 ( -8.685 0.000 0.507) 8.699 3.533 ( -0.687 0.000 11.695) 11.715 3.756 ( 0.303 -0.000 -0.222) 0.376 4.280 ( -1.637 -0.000 -14.387) 14.479 5.187 ( 2.259 -0.000 0.096) 2.261 5.634 ( -2.188 0.000 -0.244) 2.202 6.627 ( -1.904 0.000 2.554) 3.185 6.754 ( 1.805 -0.000 0.552) 1.887 7.092 ( 4.862 0.000 4.538) 6.651 8.236 ( -0.155 -0.000 -0.200) 0.253 8.703 ( -1.499 -0.000 -3.017) 3.369 10.878 ( -8.783 -0.000 -9.294) 12.788 11.465 ( 8.607 0.000 15.328) 17.579 13.140 ( -9.480 -0.000 -12.846) 15.965 14.430 ( 2.845 0.000 6.077) 6.710 15.245 ( -0.004 0.000 0.000) 0.004 21.928 ( -0.994 0.000 0.030) 0.994 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 6.368 6.368 -2.868) 9.452 1.940 ( 4.829 4.829 3.955) 7.892 2.477 ( 5.301 5.301 1.802) 7.710 2.486 ( -3.454 -3.454 -1.752) 5.189 2.819 ( 0.052 0.052 10.378) 10.378 3.705 ( 1.073 1.073 -1.583) 2.193 4.031 ( 5.649 5.649 -8.044) 11.337 4.105 ( -4.609 -4.609 5.494) 8.524 4.783 ( -1.731 -1.731 -4.891) 5.469 5.232 ( -9.313 -9.313 10.650) 16.938 6.163 ( 10.598 10.598 -13.132) 19.927 6.621 ( -2.745 -2.745 -3.091) 4.962 7.727 ( 26.642 26.642 -4.467) 37.941 7.884 ( 26.090 26.090 2.240) 36.965 9.166 ( 14.059 14.059 -1.474) 19.937 9.795 ( 5.830 5.830 11.887) 14.467 11.192 ( 0.544 0.544 -9.790) 9.821 12.707 ( -3.285 -3.285 21.048) 21.555 14.435 ( -11.578 -11.578 -7.353) 17.949 16.284 ( 12.715 12.715 0.743) 17.997 21.593 ( 26.747 26.747 -1.673) 37.863 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -0.000 -2.819 -0.000) 2.819 2.152 ( 0.000 -6.431 0.000) 6.431 2.355 ( 0.000 -0.639 0.000) 0.639 2.597 ( 0.000 -7.676 -0.000) 7.676 3.257 ( 0.000 5.072 0.000) 5.072 3.377 ( 0.000 -0.167 0.000) 0.167 3.722 ( 0.000 -5.158 -0.000) 5.158 4.349 ( 0.000 -21.265 0.000) 21.265 4.930 ( 0.000 -38.542 0.000) 38.542 5.210 ( 0.000 19.281 0.000) 19.281 6.272 ( 0.000 -15.530 -0.000) 15.530 6.414 ( 0.000 -6.036 0.000) 6.036 7.958 ( 0.000 52.928 0.000) 52.928 9.361 ( 0.000 17.269 0.000) 17.269 9.432 ( 0.000 15.396 0.000) 15.396 10.503 ( 0.000 -14.360 0.000) 14.360 11.115 ( 0.000 -2.312 0.000) 2.312 12.918 ( 0.000 -9.626 -0.000) 9.626 13.887 ( 0.000 -9.879 0.000) 9.879 16.599 ( 0.000 26.459 0.000) 26.459 22.633 ( 0.000 21.631 0.000) 21.631 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 3.563 12.474 0.000) 12.973 2.118 ( -2.666 9.301 0.000) 9.676 2.413 ( 2.711 -1.524 -0.000) 3.110 2.485 ( 2.167 10.658 0.000) 10.876 3.023 ( -10.278 5.491 0.000) 11.652 3.663 ( 2.940 9.396 0.000) 9.845 3.867 ( 12.746 6.071 -0.000) 14.118 3.892 ( 1.414 -8.651 -0.000) 8.766 5.320 ( -12.420 -5.812 0.000) 13.713 5.631 ( 13.638 10.408 -0.000) 17.156 6.171 ( -9.181 9.169 0.000) 12.975 6.683 ( -0.540 2.334 0.000) 2.396 6.800 ( 1.190 17.740 0.000) 17.780 7.982 ( 18.438 25.239 0.000) 31.257 8.608 ( 12.204 5.506 -0.000) 13.389 10.163 ( -4.899 18.096 0.000) 18.747 11.471 ( -1.792 11.535 0.000) 11.673 12.608 ( -2.506 3.619 0.000) 4.402 14.679 ( -7.075 -10.548 -0.000) 12.701 15.545 ( 19.083 -2.760 -0.000) 19.281 21.431 ( 8.490 25.396 0.000) 26.777 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 1.389 1.389 1.082) 2.243 2.084 ( 0.296 0.296 -0.999) 1.083 2.292 ( -5.096 -5.096 -1.875) 7.447 2.571 ( -0.846 -0.846 -3.316) 3.525 2.936 ( 5.294 5.294 11.427) 13.661 3.624 ( -4.472 -4.472 -5.051) 8.094 3.880 ( -6.998 -6.998 10.495) 14.426 4.133 ( 0.973 0.973 -25.099) 25.136 4.508 ( -15.707 -15.707 -1.053) 22.238 5.070 ( 3.543 3.543 21.100) 21.686 6.307 ( -3.104 -3.104 -12.116) 12.887 6.448 ( -5.095 -5.095 -1.435) 7.347 8.746 ( 23.970 23.970 -1.860) 33.949 8.894 ( 23.104 23.104 1.112) 32.692 9.627 ( 9.003 9.003 -0.967) 12.769 9.911 ( 1.043 1.043 14.147) 14.224 11.218 ( 0.217 0.217 -13.552) 13.555 12.564 ( -4.031 -4.031 18.731) 19.579 14.033 ( -8.617 -8.617 -8.655) 14.947 16.809 ( 12.678 12.678 0.045) 17.929 22.581 ( 21.951 21.951 -0.349) 31.046 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.801 -9.453 8.285) 12.596 2.067 ( 1.489 -3.496 -1.477) 4.077 2.298 ( -2.253 -1.662 -4.232) 5.075 2.496 ( 3.051 -4.662 0.868) 5.639 3.269 ( -5.086 3.455 -11.896) 13.390 3.421 ( 3.811 -0.908 8.380) 9.251 3.684 ( 0.155 -0.702 17.742) 17.756 4.026 ( 5.515 -12.424 -13.713) 19.309 4.268 ( 5.802 -28.212 -0.336) 28.804 5.477 ( -1.774 8.587 -11.304) 14.306 5.986 ( 1.557 -11.067 12.258) 16.588 6.335 ( 2.881 -4.793 1.299) 5.741 8.910 ( -4.063 43.162 0.123) 43.353 9.454 ( -20.483 10.995 -0.563) 23.254 9.703 ( -1.401 12.155 -0.191) 12.237 10.213 ( -1.168 -10.938 -9.358) 14.442 11.038 ( -2.996 -0.438 5.437) 6.223 12.764 ( 3.073 -7.713 -3.937) 9.188 13.749 ( 4.412 -8.056 2.719) 9.579 16.987 ( -5.607 16.258 0.114) 17.199 22.934 ( -12.993 20.905 0.195) 24.615 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -0.442 2.597 0.000) 2.634 2.197 ( 0.132 7.107 0.000) 7.109 2.334 ( -1.110 -6.048 -0.000) 6.149 2.837 ( 1.767 14.280 0.000) 14.389 2.855 ( -9.778 0.869 0.000) 9.817 3.746 ( -2.239 -7.265 -0.000) 7.603 3.766 ( -2.159 0.439 0.000) 2.203 4.362 ( 18.109 8.559 -0.000) 20.030 4.988 ( -11.512 -2.941 0.000) 11.882 5.596 ( -33.354 5.654 0.000) 33.830 6.445 ( 12.142 6.358 -0.000) 13.706 6.598 ( -6.261 -2.527 0.000) 6.752 7.150 ( 25.875 -1.466 -0.000) 25.916 8.807 ( 20.765 15.427 -0.000) 25.868 8.999 ( 16.597 3.885 -0.000) 17.046 10.352 ( -8.792 14.513 0.000) 16.968 11.558 ( -5.011 3.355 0.000) 6.031 12.602 ( -7.158 5.169 0.000) 8.829 14.349 ( -9.091 -6.225 0.000) 11.019 16.018 ( 28.793 0.251 -0.000) 28.794 22.094 ( 16.863 14.505 -0.000) 22.243 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -12.734 -12.734 5.557) 18.846 2.030 ( -2.226 -2.226 -7.847) 8.455 2.199 ( 0.482 0.482 4.037) 4.094 2.487 ( -2.907 -2.907 -4.293) 5.944 3.106 ( 2.652 2.652 9.432) 10.150 3.427 ( -3.952 -3.952 11.261) 12.571 3.657 ( -2.801 -2.801 -4.735) 6.173 3.781 ( -15.786 -15.786 -0.834) 22.340 4.212 ( 0.864 0.864 -28.322) 28.348 5.226 ( 3.037 3.037 23.003) 23.400 6.050 ( -7.579 -7.579 -9.492) 14.318 6.263 ( -3.595 -3.595 0.092) 5.085 9.574 ( 16.344 16.344 -0.530) 23.120 9.637 ( 13.292 13.292 0.456) 18.803 9.889 ( 4.227 4.227 -0.338) 5.987 9.943 ( 0.848 0.848 5.004) 5.145 11.185 ( -1.769 -1.769 -11.453) 11.723 12.401 ( -3.701 -3.701 18.860) 19.573 13.755 ( -5.063 -5.063 -9.034) 11.527 17.226 ( 7.579 7.579 -0.115) 10.719 23.280 ( 12.374 12.374 -0.121) 17.499 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -8.429 -4.254 0.000) 9.442 2.180 ( -0.636 -2.709 -0.000) 2.782 2.316 ( -0.001 5.283 0.000) 5.283 2.690 ( -8.668 0.765 0.000) 8.702 3.078 ( -0.315 8.669 0.000) 8.675 3.462 ( -9.663 -7.425 0.000) 12.186 3.663 ( -1.530 -5.135 -0.000) 5.358 4.721 ( -10.772 0.172 0.000) 10.773 4.760 ( -4.745 -3.187 0.000) 5.716 5.024 ( -16.649 11.098 0.000) 20.009 6.370 ( -12.553 -7.035 0.000) 14.390 6.413 ( -6.518 -1.656 0.000) 6.725 7.973 ( 51.503 -1.142 -0.000) 51.516 9.362 ( 17.810 0.412 -0.000) 17.814 9.394 ( 15.722 2.731 -0.000) 15.958 10.399 ( -10.793 10.146 0.000) 14.813 11.408 ( -4.591 -7.854 -0.000) 9.097 12.534 ( -11.632 7.394 0.000) 13.783 14.074 ( -8.915 -2.932 0.000) 9.385 16.600 ( 26.440 0.087 -0.000) 26.440 22.633 ( 21.629 0.060 -0.000) 21.629 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.000 -0.000 16.083) 16.083 1.980 ( -0.000 -0.000 -8.780) 8.780 2.224 ( -0.000 -0.000 4.040) 4.040 2.409 ( -0.000 -0.000 -4.571) 4.571 3.154 ( -0.000 -0.000 7.563) 7.563 3.357 ( -0.000 -0.000 13.884) 13.884 3.420 ( -0.000 -0.000 0.026) 0.026 3.620 ( -0.000 -0.000 -8.701) 8.701 4.234 ( -0.000 -0.000 -29.683) 29.683 5.287 ( -0.000 -0.000 23.098) 23.098 5.871 ( -0.000 -0.000 -7.877) 7.877 6.188 ( -0.000 -0.000 0.548) 0.548 9.907 ( -0.000 -0.000 0.205) 0.205 9.927 ( -0.000 -0.000 -0.759) 0.759 9.968 ( -0.000 -0.000 0.421) 0.421 9.973 ( -0.000 -0.000 0.079) 0.079 11.130 ( 0.000 0.000 -9.593) 9.593 12.316 ( -0.000 -0.000 18.978) 18.978 13.651 ( -0.000 -0.000 -8.962) 8.962 17.381 ( -0.000 -0.000 -0.005) 0.005 23.531 ( -0.000 -0.000 -0.014) 0.014 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -20.058 -0.933 0.000) 20.080 2.110 ( -0.247 -2.000 -0.000) 2.016 2.407 ( 0.820 2.562 0.000) 2.691 2.545 ( -8.874 3.315 0.000) 9.473 3.182 ( -2.427 4.827 0.000) 5.403 3.233 ( -3.148 -1.322 0.000) 3.415 3.563 ( 2.522 -5.063 -0.000) 5.656 4.212 ( -26.538 8.078 0.000) 27.740 4.668 ( 1.537 -3.434 -0.000) 3.762 5.292 ( -0.874 15.661 0.000) 15.685 5.924 ( -8.269 -11.323 -0.000) 14.021 6.301 ( -4.511 1.613 0.000) 4.791 8.913 ( 43.130 -4.044 -0.000) 43.319 9.472 ( 11.077 -19.699 -0.000) 22.600 9.689 ( 11.767 -2.513 -0.000) 12.032 10.353 ( -11.557 8.891 0.000) 14.581 11.153 ( 1.906 -11.344 -0.000) 11.503 12.462 ( -13.045 10.808 0.000) 16.941 13.900 ( -6.014 1.172 0.000) 6.127 16.985 ( 16.061 -5.606 -0.000) 17.011 22.930 ( 20.853 -13.227 -0.000) 24.694 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.395 -5.734 -3.228) 6.592 2.230 ( 0.775 -2.424 1.067) 2.760 2.345 ( 1.200 0.338 -0.674) 1.417 2.794 ( 0.470 -7.399 5.150) 9.027 3.221 ( -0.374 5.659 -1.163) 5.789 3.520 ( -4.050 2.880 11.926) 12.920 4.005 ( 10.990 -3.337 1.410) 11.572 4.084 ( 1.992 -4.430 -13.382) 14.236 5.056 ( -13.053 -0.871 -1.093) 13.128 6.031 ( 32.625 0.137 -1.004) 32.640 6.362 ( -23.253 -3.424 2.628) 23.650 6.623 ( -4.557 -5.674 -0.740) 7.315 6.691 ( -10.760 -16.529 1.563) 19.784 8.378 ( 21.382 -12.933 -0.119) 24.989 8.812 ( 11.571 -3.008 -1.070) 12.003 10.962 ( -4.919 5.244 -6.026) 9.381 11.096 ( -1.762 -25.433 10.105) 27.423 13.303 ( -6.775 13.488 -3.327) 15.457 14.318 ( -7.497 0.342 3.600) 8.323 15.508 ( 21.604 2.145 0.239) 21.711 21.865 ( 7.861 -15.329 0.471) 17.234 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 1.334 -5.859 -0.658) 6.045 2.192 ( 0.263 -2.613 4.102) 4.870 2.376 ( 0.803 0.187 -2.543) 2.674 2.691 ( 1.378 -5.051 5.676) 7.722 3.315 ( -2.591 4.236 5.535) 7.437 3.474 ( -3.797 4.701 2.549) 6.558 3.806 ( -7.026 0.631 -3.792) 8.009 4.475 ( 23.420 -5.933 -6.242) 24.953 4.626 ( -17.691 -7.632 0.396) 19.271 5.720 ( -24.111 -2.211 0.132) 24.212 6.096 ( -7.587 -21.928 0.398) 23.207 6.491 ( -1.846 -2.332 -3.204) 4.372 6.868 ( 48.502 -1.801 0.078) 48.535 8.391 ( 17.482 -28.125 0.816) 33.126 8.994 ( 16.776 -8.473 -0.649) 18.806 10.477 ( 4.278 -33.384 6.308) 34.243 10.951 ( -6.431 5.207 -4.278) 9.315 13.400 ( -13.261 16.193 5.973) 21.765 14.194 ( -9.215 4.719 -0.915) 10.393 16.038 ( 24.949 -0.080 0.620) 24.956 21.660 ( 18.012 -29.162 -0.414) 34.279 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 4.238 -4.238 0.594) 6.023 2.158 ( 0.789 -0.789 5.964) 6.067 2.382 ( -1.192 1.192 -3.285) 3.693 2.652 ( 2.916 -2.916 5.246) 6.673 3.283 ( -1.581 1.581 12.054) 12.260 3.617 ( -5.505 5.505 -4.631) 9.058 3.699 ( -13.698 13.698 -6.465) 20.422 4.303 ( 4.290 -4.290 3.320) 6.916 4.634 ( 7.372 -7.372 -2.534) 10.730 5.594 ( -4.645 4.645 6.093) 8.959 5.621 ( 10.309 -10.309 -9.493) 17.397 6.452 ( 0.081 -0.081 -4.210) 4.212 7.652 ( 27.042 -27.042 0.060) 38.243 7.998 ( 25.072 -25.072 2.617) 35.554 9.088 ( 14.511 -14.511 -1.879) 20.608 10.151 ( 21.977 -21.977 4.509) 31.406 10.937 ( -6.634 6.634 -3.053) 9.866 13.427 ( -16.285 16.285 10.078) 25.139 14.149 ( -8.558 8.558 -3.513) 12.603 16.319 ( 11.882 -11.882 0.744) 16.821 21.526 ( 29.591 -29.591 -1.174) 41.865 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 4.778 -10.691 13.322) 17.737 1.606 ( 8.272 -12.906 12.257) 19.627 2.335 ( 0.658 -2.130 -2.094) 3.058 2.417 ( 2.786 -1.563 -4.939) 5.882 2.828 ( 7.698 -21.569 25.735) 34.449 3.400 ( 16.827 -8.737 4.630) 19.517 3.714 ( -3.413 -2.108 2.995) 5.006 4.374 ( 0.540 16.115 -3.393) 16.477 4.960 ( 3.217 -27.110 -17.620) 32.492 5.138 ( -16.318 -4.768 -5.873) 17.986 5.751 ( -0.298 -4.612 3.083) 5.556 5.900 ( 22.796 -9.137 2.174) 24.654 6.379 ( 9.683 -4.782 -7.424) 13.105 6.840 ( 2.949 -27.470 1.276) 27.657 8.132 ( 15.019 -18.860 -2.477) 24.236 8.572 ( 21.884 -50.217 -18.555) 57.835 11.297 ( -3.153 4.860 -3.916) 6.992 13.805 ( -14.366 22.670 38.670) 47.071 15.119 ( -11.580 19.764 -6.092) 23.703 15.664 ( 12.413 1.241 0.912) 12.508 19.803 ( 19.119 -47.020 -13.499) 52.523 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -14.388 0.000 0.000) 14.388 2.155 ( -11.099 0.000 0.000) 11.099 2.376 ( 2.267 -0.000 -0.000) 2.267 2.462 ( -10.668 0.000 0.000) 10.668 3.150 ( -7.003 0.000 0.000) 7.003 3.610 ( -8.301 0.000 0.000) 8.301 3.741 ( -5.899 0.000 0.000) 5.899 3.875 ( 8.339 -0.000 -0.000) 8.339 5.422 ( -6.597 0.000 0.000) 6.597 5.456 ( 8.868 -0.000 -0.000) 8.868 6.295 ( -15.002 0.000 0.000) 15.002 6.685 ( -5.635 0.000 0.000) 5.635 6.865 ( -22.061 0.000 0.000) 22.061 7.744 ( -22.188 0.000 0.000) 22.188 8.479 ( -6.046 0.000 0.000) 6.046 10.213 ( -18.363 0.000 0.000) 18.363 11.490 ( -12.841 0.000 0.000) 12.841 12.633 ( -4.369 0.000 0.000) 4.369 14.760 ( 10.806 -0.000 -0.000) 10.806 15.335 ( 3.978 -0.000 -0.000) 3.978 21.348 ( -25.287 0.000 0.000) 25.287 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 17.363 0.000 13.373) 21.915 1.551 ( 11.456 0.000 16.036) 19.707 2.339 ( 0.172 -0.000 -5.349) 5.352 2.378 ( 2.640 -0.000 -3.464) 4.356 2.747 ( 27.785 0.000 27.882) 39.363 3.206 ( 11.386 -0.000 2.158) 11.589 3.761 ( -0.461 0.000 1.632) 1.696 4.362 ( -17.663 0.000 -4.658) 18.267 4.961 ( 36.593 -0.000 -21.101) 42.241 5.299 ( 6.822 0.000 8.225) 10.686 5.517 ( 3.056 -0.000 -3.403) 4.574 5.938 ( 7.093 0.000 3.093) 7.738 6.236 ( 7.663 -0.000 -7.210) 10.522 6.809 ( 20.758 -0.000 0.005) 20.758 7.967 ( 20.612 -0.000 -2.893) 20.814 8.333 ( 60.668 -0.000 -20.110) 63.915 11.330 ( -5.053 -0.000 -4.709) 6.907 13.979 ( -30.282 0.000 40.563) 50.619 15.248 ( -21.265 0.000 -5.140) 21.877 15.501 ( -3.581 0.000 0.011) 3.581 19.610 ( 54.184 -0.000 -15.743) 56.424 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 4.906 -0.000 -4.175) 6.442 2.217 ( 3.324 -0.000 1.003) 3.472 2.331 ( 0.712 -0.000 0.059) 0.715 2.784 ( 8.932 0.000 5.529) 10.505 3.226 ( -5.865 0.000 -2.133) 6.241 3.603 ( -5.761 0.000 11.078) 12.486 3.718 ( 3.505 -0.000 -0.471) 3.537 4.209 ( 8.229 -0.000 -10.151) 13.068 5.202 ( -3.061 -0.000 -2.490) 3.946 5.649 ( 0.589 0.000 1.685) 1.785 6.589 ( 6.414 0.000 4.458) 7.811 6.672 ( 6.324 -0.000 -1.031) 6.408 6.872 ( 16.403 -0.000 -0.712) 16.418 8.111 ( 12.410 -0.000 -0.095) 12.411 8.687 ( 3.365 -0.000 -1.364) 3.630 11.009 ( -4.621 -0.000 -7.283) 8.625 11.117 ( 26.537 -0.000 10.812) 28.655 13.373 ( -14.140 0.000 -2.348) 14.333 14.407 ( -0.658 0.000 3.513) 3.574 15.269 ( -2.411 0.000 0.003) 2.411 21.787 ( 15.390 -0.000 0.570) 15.401 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 0.000 -8.978 -0.000) 8.978 2.030 ( -0.000 -7.847 0.000) 7.847 2.335 ( 0.000 -1.009 0.000) 1.009 2.453 ( -0.000 -6.436 -0.000) 6.436 3.348 ( 0.000 -2.438 0.000) 2.438 3.360 ( -0.000 5.030 0.000) 5.030 3.682 ( 0.000 0.425 -0.000) 0.425 3.958 ( 0.000 -17.500 0.000) 17.500 4.219 ( 0.000 -30.999 0.000) 30.999 5.493 ( 0.000 9.607 0.000) 9.607 5.969 ( 0.000 -14.130 -0.000) 14.130 6.305 ( 0.000 -4.836 0.000) 4.836 8.949 ( 0.000 44.466 0.000) 44.466 9.654 ( 0.000 12.258 0.000) 12.258 9.713 ( 0.000 12.192 0.000) 12.192 10.232 ( 0.000 -12.146 0.000) 12.146 11.073 ( 0.000 -1.880 0.000) 1.880 12.734 ( 0.000 -8.437 -0.000) 8.437 13.704 ( 0.000 -8.109 0.000) 8.109 17.042 ( 0.000 17.567 0.000) 17.567 23.067 ( 0.000 20.558 0.000) 20.558 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -0.526 -0.469 0.000) 0.705 2.182 ( 1.177 8.180 0.000) 8.264 2.336 ( 0.537 -4.142 -0.000) 4.177 2.811 ( 0.844 16.709 0.000) 16.730 3.042 ( -8.095 -2.310 0.000) 8.418 3.761 ( 0.153 -4.565 -0.000) 4.567 3.841 ( -4.571 7.241 0.000) 8.563 3.960 ( 18.649 3.221 -0.000) 18.925 5.201 ( -8.528 -5.817 0.000) 10.323 5.821 ( 20.732 8.334 -0.000) 22.344 6.324 ( -17.510 5.973 0.000) 18.500 6.712 ( -4.746 0.365 0.000) 4.760 7.029 ( -5.988 4.987 0.000) 7.793 8.373 ( 21.318 13.438 -0.000) 25.200 8.709 ( 11.383 4.748 -0.000) 12.334 10.495 ( -5.138 14.644 0.000) 15.520 11.646 ( -3.466 4.515 0.000) 5.692 12.717 ( -4.171 7.645 0.000) 8.709 14.511 ( -6.828 -6.430 0.000) 9.379 15.499 ( 21.040 -1.643 -0.000) 21.104 21.840 ( 8.392 15.025 0.000) 17.210 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 4.082 -4.082 13.633) 14.805 1.960 ( 6.648 -6.648 -6.338) 11.338 2.288 ( -0.831 0.831 -5.456) 5.581 2.412 ( 3.958 -3.958 3.294) 6.494 3.303 ( -0.148 0.148 -8.378) 8.381 3.426 ( -1.401 1.401 6.171) 6.482 3.672 ( 2.032 -2.032 18.513) 18.734 3.814 ( 13.375 -13.375 5.782) 19.780 3.855 ( 6.635 -6.635 -23.401) 25.212 5.590 ( -3.143 3.143 -15.916) 16.525 5.805 ( 6.591 -6.591 16.659) 19.089 6.256 ( 2.936 -2.936 0.756) 4.221 9.564 ( -16.429 16.429 0.412) 23.238 9.649 ( -13.085 13.085 -0.818) 18.524 9.880 ( -4.565 4.565 0.614) 6.485 10.052 ( 3.984 -3.984 -5.835) 8.112 11.038 ( -0.288 0.288 2.757) 2.787 12.640 ( 4.393 -4.393 -1.696) 6.440 13.621 ( 4.532 -4.532 1.358) 6.551 17.224 ( -7.644 7.644 0.157) 10.811 23.277 ( -12.472 12.472 0.148) 17.638 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 1.546 -4.458 -0.000) 4.718 2.245 ( -2.553 -1.142 0.000) 2.796 2.307 ( 0.508 3.877 0.000) 3.910 2.857 ( -7.320 -0.633 0.000) 7.348 3.081 ( 0.017 9.659 0.000) 9.659 3.632 ( -6.284 -3.687 0.000) 7.286 3.738 ( -6.429 -3.057 0.000) 7.119 4.481 ( 22.255 3.264 -0.000) 22.493 4.909 ( -9.745 -4.976 0.000) 10.942 5.686 ( -36.462 3.384 0.000) 36.619 6.534 ( 4.353 1.699 -0.000) 4.673 6.552 ( -7.318 -2.051 0.000) 7.600 7.058 ( 30.197 -6.935 -0.000) 30.983 8.961 ( 22.092 0.138 -0.000) 22.092 9.072 ( 15.992 2.959 -0.000) 16.264 10.599 ( -8.857 10.365 0.000) 13.634 11.507 ( -5.079 -9.432 -0.000) 10.713 12.757 ( -10.221 10.681 0.000) 14.783 14.253 ( -8.775 -3.507 0.000) 9.450 16.023 ( 29.877 0.371 -0.000) 29.880 22.249 ( 16.118 0.614 -0.000) 16.130 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -5.216 -3.595 0.000) 6.334 2.140 ( -5.964 -2.110 0.000) 6.327 2.382 ( 1.480 1.476 -0.000) 2.090 2.716 ( -7.629 1.567 0.000) 7.788 3.213 ( -0.679 4.558 0.000) 4.608 3.387 ( -11.933 0.723 0.000) 11.954 3.550 ( -1.813 -5.723 -0.000) 6.003 4.663 ( -2.021 -6.514 -0.000) 6.820 4.700 ( -12.787 -1.330 0.000) 12.856 5.255 ( -5.178 11.095 0.000) 12.244 6.181 ( -15.171 -11.983 0.000) 19.333 6.402 ( -5.426 0.251 0.000) 5.432 7.940 ( 52.226 -2.225 -0.000) 52.274 9.198 ( 16.451 -16.765 -0.000) 23.489 9.413 ( 15.475 -1.686 -0.000) 15.567 10.583 ( -10.971 8.711 0.000) 14.009 11.137 ( -0.379 -18.876 -0.000) 18.880 12.747 ( -14.968 13.988 0.000) 20.487 14.041 ( -7.830 -0.464 0.000) 7.844 16.577 ( 24.553 -2.375 -0.000) 24.668 22.491 ( 21.783 -14.157 -0.000) 25.979 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -12.741 12.741 0.000) 18.018 2.061 ( 2.859 -2.859 -0.000) 4.044 2.411 ( 0.949 -0.949 -0.000) 1.341 2.648 ( -5.526 5.526 0.000) 7.815 3.248 ( -3.439 3.439 0.000) 4.863 3.279 ( -4.966 4.966 0.000) 7.023 3.475 ( 3.321 -3.321 -0.000) 4.697 4.446 ( -14.455 14.455 0.000) 20.443 4.581 ( 4.905 -4.905 -0.000) 6.937 5.571 ( -6.885 6.885 0.000) 9.737 5.705 ( 5.298 -5.298 -0.000) 7.493 6.350 ( -3.042 3.042 0.000) 4.302 8.709 ( 24.969 -24.969 -0.000) 35.311 8.968 ( 21.570 -21.570 -0.000) 30.505 9.562 ( 9.999 -9.999 -0.000) 14.141 10.551 ( -10.599 10.599 0.000) 14.990 10.911 ( 12.082 -12.082 -0.000) 17.086 12.735 ( -16.151 16.151 0.000) 22.841 13.953 ( -3.997 3.997 0.000) 5.653 16.812 ( 11.968 -11.968 -0.000) 16.926 22.565 ( 22.419 -22.419 -0.000) 31.705 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -1.132 -5.782 -1.093) 5.992 2.159 ( 2.486 -5.014 4.562) 7.220 2.334 ( 2.905 -1.168 -2.988) 4.328 2.649 ( 2.134 -6.958 6.943) 10.059 3.351 ( -0.918 8.359 -1.433) 8.531 3.570 ( -4.686 1.393 8.942) 10.191 3.877 ( 2.426 -8.925 3.339) 9.833 4.004 ( 14.979 -2.988 -10.595) 18.590 5.042 ( -19.762 -0.735 -2.712) 19.961 5.998 ( 31.695 -4.687 2.263) 32.119 6.221 ( -7.065 -27.018 -3.739) 28.176 6.253 ( -19.397 -7.492 3.530) 21.091 6.514 ( -0.349 -6.910 -3.392) 7.706 8.008 ( 19.407 -23.649 0.191) 30.593 8.692 ( 12.278 -9.214 -0.476) 15.358 10.415 ( 1.924 -42.061 4.453) 42.340 11.053 ( -3.581 4.065 -4.710) 7.179 13.619 ( -8.113 17.801 10.316) 22.116 14.374 ( -8.210 5.934 -2.387) 10.408 15.564 ( 20.353 3.327 0.433) 20.627 21.392 ( 8.736 -31.920 -0.444) 33.097 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 1.424 -4.238 1.612) 4.753 2.111 ( 3.519 -5.459 8.164) 10.433 2.377 ( 2.078 -0.363 -5.533) 5.922 2.576 ( 4.179 -6.526 5.430) 9.462 3.354 ( -5.120 0.555 13.324) 14.284 3.672 ( -1.572 10.556 -2.351) 10.928 3.856 ( 4.070 7.086 2.964) 8.693 4.320 ( 16.228 -9.472 -3.076) 19.040 4.498 ( -19.668 -4.046 -6.474) 21.097 5.471 ( 1.554 -26.393 -7.659) 27.526 5.783 ( -11.769 -4.291 4.847) 13.432 6.427 ( 2.826 -4.180 -4.984) 7.092 6.821 ( 45.522 -3.367 0.524) 45.650 7.722 ( 11.239 -37.658 1.964) 39.349 8.763 ( 17.255 -14.434 -1.550) 22.549 9.741 ( 18.329 -39.057 -0.002) 43.144 11.055 ( -4.972 4.966 -3.232) 7.735 13.739 ( -14.507 17.036 18.999) 29.354 14.358 ( -11.809 12.114 -8.240) 18.818 16.014 ( 18.335 -2.787 0.954) 18.570 20.975 ( 24.068 -38.137 -2.240) 45.152 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 13.540 -13.540 15.807) 24.830 1.370 ( 10.522 -10.522 19.007) 24.138 2.275 ( 4.781 -4.781 1.280) 6.882 2.379 ( 2.088 -2.088 -6.178) 6.848 2.446 ( 12.292 -12.292 31.017) 35.557 3.195 ( 12.204 -12.204 5.574) 18.137 3.597 ( 9.006 -9.006 -2.139) 12.916 4.432 ( 12.094 -12.094 -16.341) 23.655 4.725 ( -9.816 9.816 -4.574) 14.617 5.147 ( -1.924 1.924 4.108) 4.927 5.621 ( 17.748 -17.748 2.567) 25.231 5.790 ( -8.167 8.167 -2.704) 11.862 6.279 ( 7.517 -7.517 -7.838) 13.208 6.463 ( 6.641 -6.641 0.053) 9.393 7.602 ( 43.317 -43.317 -22.569) 65.285 7.752 ( 17.553 -17.553 -2.188) 24.920 11.387 ( -3.647 3.647 -6.676) 8.437 14.366 ( -31.645 31.645 36.306) 57.628 15.484 ( -15.000 15.000 -3.089) 21.437 15.647 ( 3.617 -3.617 0.655) 5.156 18.903 ( 39.620 -39.620 -19.221) 59.236 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -9.461 0.000 0.000) 9.461 2.185 ( 2.723 -0.000 -0.000) 2.723 2.328 ( 2.568 -0.000 -0.000) 2.568 2.802 ( -17.595 0.000 0.000) 17.595 3.136 ( 5.543 -0.000 -0.000) 5.543 3.725 ( -3.400 0.000 0.000) 3.400 3.757 ( 3.659 -0.000 -0.000) 3.659 3.924 ( -9.614 0.000 0.000) 9.614 5.291 ( 7.224 -0.000 -0.000) 7.224 5.545 ( -5.458 0.000 0.000) 5.458 6.537 ( -9.040 0.000 0.000) 9.040 6.764 ( -2.087 0.000 0.000) 2.087 7.155 ( -7.002 0.000 0.000) 7.002 8.101 ( -12.804 0.000 0.000) 12.804 8.588 ( -4.878 0.000 0.000) 4.878 10.547 ( -14.615 0.000 0.000) 14.615 11.683 ( -4.960 0.000 0.000) 4.960 12.760 ( -8.585 0.000 0.000) 8.585 14.590 ( 6.365 -0.000 -0.000) 6.365 15.269 ( 2.403 -0.000 -0.000) 2.403 21.757 ( -15.132 0.000 0.000) 15.132 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 15.070 0.000 18.936) 24.200 1.258 ( 19.571 0.000 19.632) 27.721 2.201 ( 15.480 0.000 31.998) 35.546 2.335 ( 0.187 -0.000 -6.224) 6.227 2.374 ( 4.855 0.000 5.657) 7.455 3.012 ( 7.346 0.000 3.338) 8.069 3.483 ( 33.355 -0.000 -3.853) 33.577 4.331 ( 7.748 -0.000 -13.885) 15.900 4.857 ( -17.737 0.000 -3.940) 18.169 5.167 ( 5.659 0.000 9.232) 10.829 5.367 ( 9.115 -0.000 3.187) 9.656 5.971 ( -7.809 -0.000 -5.958) 9.822 6.116 ( 4.199 -0.000 -7.516) 8.609 6.488 ( 10.879 -0.000 -0.649) 10.898 7.076 ( 58.915 -0.000 -18.477) 61.744 7.551 ( 20.804 -0.000 -2.010) 20.901 11.426 ( -3.948 -0.000 -8.236) 9.133 14.800 ( -50.937 0.000 29.684) 58.956 15.557 ( -2.001 0.000 0.011) 2.001 15.647 ( -16.774 0.000 -1.665) 16.857 18.448 ( 60.458 -0.000 -18.874) 63.336 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 5.389 -0.000 -1.538) 5.604 2.125 ( 6.280 0.000 4.747) 7.872 2.295 ( 2.360 -0.000 -2.586) 3.501 2.626 ( 6.925 0.000 7.685) 10.345 3.361 ( -8.787 0.000 -3.501) 9.459 3.614 ( 7.009 -0.000 -0.481) 7.026 3.724 ( -5.335 0.000 8.548) 10.076 3.988 ( 12.518 -0.000 -4.930) 13.454 5.278 ( -4.001 -0.000 -5.270) 6.617 5.616 ( 2.541 0.000 3.798) 4.570 6.265 ( 28.411 -0.000 0.634) 28.418 6.510 ( 9.664 -0.000 -2.800) 10.062 6.549 ( 13.386 -0.000 -0.263) 13.389 7.762 ( 21.851 -0.000 -0.080) 21.851 8.559 ( 9.629 -0.000 -0.610) 9.648 10.397 ( 44.922 -0.000 4.142) 45.113 11.090 ( -3.456 -0.000 -5.125) 6.181 13.703 ( -18.727 0.000 11.628) 22.044 14.472 ( -6.587 0.000 -2.334) 6.988 15.335 ( -3.983 0.000 0.005) 3.983 21.306 ( 32.833 -0.000 -0.468) 32.836 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.000 -6.909 -0.001) 6.909 1.850 ( -0.000 -8.695 0.001) 8.695 2.319 ( 0.000 -0.620 0.000) 0.620 2.350 ( -0.000 -3.700 -0.000) 3.700 3.301 ( 0.000 -1.865 -0.000) 1.865 3.445 ( 0.000 3.227 0.000) 3.227 3.606 ( 0.000 -16.980 -0.000) 16.980 3.705 ( 0.000 1.288 -0.000) 1.288 3.807 ( 0.000 -9.902 0.000) 9.902 5.618 ( 0.000 3.534 0.000) 3.534 5.738 ( -0.000 -8.447 -0.000) 8.447 6.225 ( 0.000 -2.953 0.000) 2.953 9.660 ( 0.000 25.273 0.000) 25.273 9.846 ( 0.000 6.695 0.000) 6.695 9.904 ( 0.000 6.736 -0.000) 6.736 10.039 ( 0.000 -6.805 0.000) 6.805 11.042 ( 0.000 -1.139 0.000) 1.139 12.596 ( 0.000 -5.045 -0.000) 5.045 13.575 ( 0.000 -4.609 0.000) 4.609 17.299 ( 0.000 8.345 0.000) 8.345 23.405 ( 0.000 12.322 0.000) 12.322 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 1.504 -4.094 -0.000) 4.361 2.272 ( -0.527 -2.130 -0.000) 2.194 2.302 ( 0.008 3.832 0.000) 3.832 2.964 ( -3.368 -5.004 -0.000) 6.032 3.079 ( 0.146 9.633 0.000) 9.634 3.708 ( -1.793 -0.679 0.000) 1.917 3.909 ( -7.046 -0.512 0.000) 7.065 4.014 ( 18.366 2.143 -0.000) 18.490 5.102 ( -8.074 -3.901 0.000) 8.967 5.955 ( 26.160 4.984 -0.000) 26.631 6.401 ( -22.204 1.602 0.000) 22.262 6.692 ( -6.095 -2.418 0.000) 6.557 7.000 ( -9.210 -7.778 0.000) 12.055 8.507 ( 21.845 -0.011 -0.000) 21.845 8.788 ( 11.393 2.740 -0.000) 11.718 10.739 ( -4.895 9.905 0.000) 11.049 11.597 ( -3.517 -10.488 -0.000) 11.062 12.923 ( -6.028 13.212 0.000) 14.522 14.414 ( -6.969 -3.536 0.000) 7.815 15.485 ( 21.893 0.276 -0.000) 21.895 22.007 ( 8.000 1.173 -0.000) 8.086 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 1.061 -5.926 -0.000) 6.020 2.241 ( -1.918 -0.099 0.000) 1.921 2.354 ( 1.216 0.888 -0.000) 1.506 2.826 ( -3.192 -2.564 0.000) 4.094 3.216 ( 0.274 4.650 0.000) 4.658 3.625 ( -9.450 3.136 0.000) 9.957 3.655 ( -8.766 -4.865 0.000) 10.025 4.492 ( 23.889 -2.003 -0.000) 23.973 4.790 ( -11.036 -7.000 0.000) 13.069 5.732 ( -33.012 1.147 0.000) 33.032 6.455 ( -9.866 -11.050 -0.000) 14.813 6.512 ( -5.498 -2.208 0.000) 5.924 6.928 ( 45.406 -4.698 -0.000) 45.649 8.819 ( 21.339 -14.241 -0.000) 25.655 9.090 ( 16.278 -1.765 -0.000) 16.374 10.775 ( -8.064 7.589 0.000) 11.073 11.164 ( -2.034 -24.909 -0.000) 24.992 13.035 ( -13.242 17.242 0.000) 21.740 14.204 ( -8.355 -1.440 0.000) 8.478 16.034 ( 28.573 0.690 -0.000) 28.581 22.107 ( 15.986 -14.987 -0.000) 21.913 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 2.901 -3.376 -0.000) 4.451 2.139 ( -9.997 3.317 0.000) 10.533 2.383 ( 1.791 -1.242 -0.000) 2.180 2.735 ( -2.789 -0.017 0.000) 2.789 3.316 ( -2.351 8.154 0.000) 8.486 3.456 ( -2.004 -3.194 -0.000) 3.771 3.464 ( -14.153 5.521 0.000) 15.191 4.506 ( 1.063 -8.930 -0.000) 8.993 4.679 ( -2.674 -1.067 0.000) 2.879 5.453 ( 1.426 8.704 0.000) 8.821 5.893 ( -12.171 -16.418 -0.000) 20.437 6.411 ( -2.848 0.402 0.000) 2.876 7.878 ( 49.821 -4.462 -0.000) 50.020 8.698 ( 12.382 -32.726 -0.000) 34.990 9.308 ( 14.997 -8.888 -0.000) 17.433 10.691 ( 9.610 -24.693 -0.000) 26.497 10.754 ( -9.307 8.392 0.000) 12.532 13.086 ( -18.443 19.683 0.000) 26.973 14.056 ( -6.282 2.073 0.000) 6.615 16.498 ( 19.594 -5.901 -0.000) 20.463 22.086 ( 24.107 -25.672 -0.000) 35.216 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.520 -3.931 2.786) 5.053 2.023 ( 5.004 -8.552 8.772) 13.233 2.306 ( 4.323 -1.547 -5.702) 7.321 2.509 ( 2.057 -7.546 5.104) 9.339 3.463 ( -4.788 -2.519 12.605) 13.717 3.618 ( 12.734 0.365 2.205) 12.929 3.716 ( 0.808 -0.136 3.119) 3.225 3.992 ( 10.018 3.584 -10.028) 14.621 5.026 ( -25.437 -0.738 -3.055) 25.630 5.493 ( -2.472 -38.734 -6.268) 39.316 5.951 ( 25.285 -6.638 2.306) 26.244 6.100 ( -7.085 -7.055 2.889) 10.408 6.368 ( 4.891 -7.395 -5.521) 10.445 7.463 ( 14.043 -30.086 0.763) 33.211 8.445 ( 13.138 -15.335 -0.956) 20.216 9.452 ( 10.072 -53.449 -2.123) 54.431 11.131 ( -2.550 3.744 -4.173) 6.159 13.991 ( -10.204 18.954 23.053) 31.540 14.586 ( -10.036 15.964 -9.283) 21.017 15.632 ( 17.934 3.214 0.622) 18.230 20.608 ( 12.312 -45.915 -3.241) 47.647 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 1.135 -1.135 4.443) 4.724 1.984 ( 7.143 -7.143 10.579) 14.628 2.351 ( 2.460 -2.460 -7.233) 8.025 2.434 ( 7.216 -7.216 3.097) 10.664 3.358 ( 0.465 -0.465 18.294) 18.305 3.739 ( 0.239 -0.239 3.521) 3.537 3.915 ( 14.341 -14.341 7.822) 21.737 4.256 ( -4.473 4.473 -5.744) 8.545 4.564 ( -16.539 16.539 -9.802) 25.361 4.933 ( 22.585 -22.585 -11.633) 33.992 5.769 ( -1.823 1.823 4.402) 5.102 6.315 ( 7.779 -7.779 -4.818) 12.009 6.631 ( 22.342 -22.342 -0.199) 31.597 7.047 ( 21.047 -21.047 2.198) 29.846 8.435 ( 17.849 -17.849 -2.034) 25.324 8.970 ( 36.870 -36.870 -4.869) 52.369 11.143 ( -3.731 3.731 -3.912) 6.569 14.066 ( -15.976 15.976 24.491) 33.320 14.667 ( -17.669 17.669 -10.110) 26.956 15.907 ( 8.428 -8.428 1.048) 11.965 20.210 ( 36.387 -36.387 -4.706) 51.674 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 4.024 -0.000 -0.000) 4.024 2.276 ( 2.559 -0.000 -0.000) 2.559 2.303 ( -4.172 0.000 0.000) 4.172 2.998 ( 7.560 -0.000 -0.000) 7.560 3.077 ( -9.489 0.000 0.000) 9.489 3.723 ( -0.058 0.000 0.000) 0.058 3.753 ( 0.429 -0.000 -0.000) 0.429 4.061 ( -3.582 0.000 0.000) 3.582 5.188 ( 2.803 -0.000 -0.000) 2.803 5.631 ( -3.070 0.000 0.000) 3.070 6.653 ( -2.554 0.000 0.000) 2.554 6.761 ( 2.531 -0.000 -0.000) 2.531 7.150 ( 7.340 -0.000 -0.000) 7.340 8.234 ( -0.221 0.000 0.000) 0.221 8.665 ( -2.517 0.000 0.000) 2.517 10.789 ( -9.640 0.000 0.000) 9.640 11.634 ( 10.863 -0.000 -0.000) 10.863 12.985 ( -14.160 0.000 0.000) 14.160 14.496 ( 3.300 -0.000 -0.000) 3.300 15.245 ( -0.005 0.000 0.000) 0.005 21.928 ( -1.406 0.000 0.000) 1.406 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.000 0.000 22.746) 22.746 0.954 ( -0.000 0.000 22.746) 22.746 2.055 ( -0.000 0.000 52.490) 52.490 2.333 ( 0.000 -0.000 -6.516) 6.516 2.333 ( 0.000 -0.000 -6.516) 6.516 2.935 ( -0.000 0.000 3.831) 3.831 2.935 ( -0.000 0.000 3.831) 3.831 4.308 ( 0.000 -0.000 -9.887) 9.887 5.105 ( -0.000 0.000 9.609) 9.609 5.105 ( -0.000 0.000 9.609) 9.609 5.253 ( 0.000 -0.000 -14.638) 14.638 6.073 ( 0.000 -0.000 -7.489) 7.489 6.073 ( 0.000 -0.000 -7.489) 7.489 6.380 ( 0.000 -0.000 -0.992) 0.992 6.380 ( 0.000 -0.000 -0.992) 0.992 7.298 ( 0.000 -0.000 -1.221) 1.221 11.468 ( 0.000 -0.000 -10.138) 10.138 15.578 ( -0.000 0.000 0.011) 0.011 15.578 ( -0.000 0.000 0.011) 0.011 15.831 ( -0.000 0.000 0.047) 0.047 17.593 ( 0.000 -0.000 -2.066) 2.066 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 3.677 0.000 3.488) 5.069 1.957 ( 10.565 0.000 9.200) 14.010 2.252 ( 1.891 -0.000 -5.690) 5.996 2.492 ( 7.373 0.000 5.087) 8.957 3.441 ( 10.062 -0.000 -0.105) 10.063 3.520 ( 2.039 0.000 10.988) 11.176 3.721 ( -1.178 0.000 3.922) 4.095 3.910 ( -7.887 -0.000 -7.889) 11.155 5.349 ( -1.916 -0.000 -6.327) 6.611 5.542 ( 41.070 -0.000 -6.674) 41.609 5.553 ( 3.736 0.000 6.158) 7.203 6.279 ( 14.421 -0.000 3.047) 14.739 6.302 ( 10.730 -0.000 -4.757) 11.738 7.279 ( 25.407 -0.000 -0.266) 25.408 8.302 ( 15.986 -0.000 -0.898) 16.011 9.350 ( 59.122 -0.000 -2.458) 59.173 11.156 ( -3.327 -0.000 -4.621) 5.694 14.104 ( -21.173 0.000 24.082) 32.066 14.703 ( -17.187 -0.000 -8.787) 19.303 15.420 ( -4.346 0.000 0.007) 4.346 20.486 ( 48.886 -0.000 -3.693) 49.025 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 0.000 -15.699) 15.699 1.751 ( 0.000 0.000 15.699) 15.699 2.312 ( 0.000 0.000 -5.294) 5.294 2.312 ( -0.000 -0.000 5.294) 5.294 3.282 ( 0.000 0.000 -0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.479 ( -0.000 -0.000 0.000) 0.000 3.720 ( -0.000 -0.000 -24.578) 24.578 3.720 ( -0.000 -0.000 24.578) 24.578 5.651 ( -0.000 -0.000 -15.823) 15.823 5.651 ( 0.000 0.000 15.823) 15.823 6.195 ( -0.000 -0.000 0.000) 0.000 9.914 ( -0.000 -0.000 -0.556) 0.556 9.914 ( -0.000 -0.000 0.556) 0.556 9.973 ( 0.000 0.000 -0.117) 0.117 9.973 ( -0.000 -0.000 0.117) 0.117 11.030 ( 0.000 0.000 0.000) 0.000 12.544 ( 0.000 0.000 -0.000) 0.000 13.528 ( 0.000 0.000 0.000) 0.000 17.381 ( -0.000 -0.000 0.000) 0.000 23.531 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.376 -5.160 -0.000) 5.173 2.241 ( 1.020 -1.251 -0.000) 1.614 2.337 ( 0.518 -0.291 -0.000) 0.594 2.854 ( -0.118 -5.908 -0.000) 5.909 3.206 ( 0.611 4.316 0.000) 4.359 3.735 ( -2.298 2.994 0.000) 3.775 3.849 ( -3.934 -4.945 -0.000) 6.319 4.019 ( 14.191 -1.897 -0.000) 14.317 5.046 ( -11.960 -1.899 0.000) 12.110 6.019 ( 30.124 1.509 -0.000) 30.161 6.384 ( -23.985 -3.354 0.000) 24.218 6.614 ( -4.384 -5.439 -0.000) 6.986 6.722 ( -8.806 -19.938 -0.000) 21.796 8.376 ( 21.392 -12.889 -0.000) 24.975 8.798 ( 11.863 -2.259 -0.000) 12.076 10.898 ( -4.178 6.381 0.000) 7.628 11.206 ( -1.900 -28.756 -0.000) 28.819 13.250 ( -7.805 19.649 0.000) 21.142 14.364 ( -7.291 -1.449 0.000) 7.434 15.510 ( 21.720 2.237 -0.000) 21.835 21.869 ( 7.768 -15.351 -0.000) 17.204 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 1.392 -4.820 -0.000) 5.017 2.243 ( -0.942 0.389 0.000) 1.019 2.341 ( 2.350 -2.238 -0.000) 3.245 2.753 ( 0.727 -4.813 -0.000) 4.868 3.340 ( -0.123 9.682 0.000) 9.683 3.563 ( -8.390 -3.855 0.000) 9.233 3.728 ( -8.576 6.363 0.000) 10.679 4.412 ( 24.541 -5.745 -0.000) 25.205 4.631 ( -15.148 -8.872 0.000) 17.555 5.718 ( -23.430 -3.808 0.000) 23.737 6.108 ( -9.191 -21.371 -0.000) 23.264 6.458 ( -1.730 -3.342 -0.000) 3.763 6.872 ( 48.686 -1.817 -0.000) 48.720 8.399 ( 17.823 -27.561 -0.000) 32.822 8.986 ( 16.561 -8.753 -0.000) 18.732 10.538 ( 5.697 -36.846 -0.000) 37.284 10.912 ( -6.328 6.177 0.000) 8.844 13.441 ( -16.290 23.177 0.000) 28.329 14.199 ( -7.882 1.070 0.000) 7.954 16.045 ( 24.894 0.098 -0.000) 24.895 21.656 ( 18.021 -29.757 -0.000) 34.788 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 3.805 -3.805 -0.000) 5.380 2.228 ( -3.653 3.653 0.000) 5.166 2.338 ( 3.079 -3.079 -0.000) 4.354 2.707 ( 2.820 -2.820 -0.000) 3.988 3.440 ( -1.819 1.819 0.000) 2.573 3.531 ( -7.375 7.375 0.000) 10.429 3.636 ( -16.716 16.716 0.000) 23.641 4.334 ( 6.639 -6.639 -0.000) 9.388 4.609 ( 8.357 -8.357 -0.000) 11.819 5.533 ( 9.699 -9.699 -0.000) 13.717 5.652 ( -4.010 4.010 0.000) 5.671 6.409 ( 0.785 -0.785 -0.000) 1.110 7.654 ( 26.873 -26.873 -0.000) 38.005 8.024 ( 24.872 -24.872 -0.000) 35.174 9.069 ( 14.613 -14.613 -0.000) 20.665 10.192 ( 24.574 -24.574 -0.000) 34.752 10.909 ( -6.841 6.841 0.000) 9.675 13.512 ( -22.292 22.292 0.000) 31.525 14.126 ( -4.970 4.970 0.000) 7.029 16.326 ( 11.710 -11.710 -0.000) 16.560 21.515 ( 30.056 -30.056 -0.000) 42.505 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 0.279 -3.236 9.049) 9.614 1.831 ( 7.065 -9.730 11.360) 16.542 2.269 ( 4.667 -2.767 -5.986) 8.079 2.332 ( 2.787 -9.461 -2.873) 10.273 3.323 ( 2.670 -9.507 25.595) 27.434 3.471 ( 21.291 -8.420 3.299) 23.131 3.786 ( -2.453 -1.133 3.064) 4.085 4.255 ( 2.194 19.633 -8.910) 21.671 4.653 ( 5.023 -38.956 -12.872) 41.333 5.074 ( -26.051 3.766 -2.391) 26.430 5.799 ( 9.465 -7.334 2.412) 12.215 5.966 ( 14.501 -8.051 4.246) 17.120 6.235 ( 9.982 -5.662 -7.686) 13.812 6.858 ( 4.827 -28.527 0.627) 28.939 8.092 ( 14.905 -19.632 -1.537) 24.697 8.342 ( 23.890 -55.635 -7.460) 61.005 11.201 ( -2.001 3.188 -5.001) 6.259 14.380 ( -14.859 20.799 23.296) 34.585 14.995 ( -13.458 23.386 -7.373) 27.971 15.680 ( 13.243 1.204 0.689) 13.315 19.613 ( 21.611 -51.864 -6.743) 56.589 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 4.211 -0.000 -0.000) 4.211 2.227 ( 2.314 -0.000 -0.000) 2.314 2.332 ( 1.214 -0.000 -0.000) 1.214 2.852 ( 6.895 -0.000 -0.000) 6.895 3.198 ( -4.000 0.000 0.000) 4.000 3.713 ( 3.605 -0.000 -0.000) 3.605 3.752 ( -2.527 0.000 0.000) 2.527 4.062 ( 3.361 -0.000 -0.000) 3.361 5.178 ( -1.386 0.000 0.000) 1.386 5.666 ( -0.428 0.000 0.000) 0.428 6.634 ( 5.022 -0.000 -0.000) 5.022 6.663 ( 7.158 -0.000 -0.000) 7.158 6.874 ( 19.663 -0.000 -0.000) 19.663 8.110 ( 12.380 -0.000 -0.000) 12.380 8.669 ( 2.559 -0.000 -0.000) 2.559 10.940 ( -5.884 0.000 0.000) 5.884 11.227 ( 30.078 -0.000 -0.000) 30.078 13.330 ( -20.530 0.000 0.000) 20.530 14.453 ( 1.098 -0.000 -0.000) 1.098 15.269 ( -2.413 0.000 0.000) 2.413 21.793 ( 15.404 -0.000 -0.000) 15.404 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 13.486 0.000 12.451) 18.355 1.812 ( 3.877 0.000 11.150) 11.804 2.220 ( 1.291 -0.000 -7.179) 7.294 2.304 ( 10.920 -0.000 -4.195) 11.698 3.230 ( 10.430 -0.000 0.531) 10.443 3.288 ( 13.688 0.000 28.750) 31.842 3.823 ( -2.064 0.000 2.986) 3.630 4.228 ( -19.165 -0.000 -9.090) 21.211 4.627 ( 42.566 -0.000 -14.024) 44.817 5.438 ( -4.239 -0.000 -4.427) 6.129 5.467 ( 4.907 0.000 8.890) 10.154 5.986 ( 13.852 -0.000 1.945) 13.988 6.102 ( 8.832 -0.000 -6.796) 11.144 6.799 ( 21.384 -0.000 -0.778) 21.398 7.925 ( 23.179 -0.000 -1.217) 23.211 8.093 ( 63.228 -0.000 -7.686) 63.693 11.221 ( -3.064 -0.000 -5.504) 6.300 14.564 ( -25.923 0.000 22.928) 34.607 15.143 ( -25.380 0.000 -6.268) 26.142 15.501 ( -3.581 0.000 0.007) 3.581 19.393 ( 59.252 -0.000 -7.546) 59.731 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -0.818 -4.236 -0.000) 4.315 2.217 ( 2.452 -1.148 -0.000) 2.708 2.290 ( 2.604 -4.393 -0.000) 5.107 2.729 ( 1.097 -6.752 -0.000) 6.841 3.327 ( 1.115 9.688 0.000) 9.752 3.728 ( -2.146 -6.725 -0.000) 7.059 3.799 ( -0.548 2.720 0.000) 2.775 3.940 ( 13.927 -5.832 -0.000) 15.099 5.015 ( -18.674 -1.328 0.000) 18.721 6.016 ( 31.575 -2.777 -0.000) 31.697 6.190 ( -12.096 -27.479 -0.000) 30.023 6.293 ( -15.071 -10.161 0.000) 18.177 6.479 ( -0.501 -7.881 -0.000) 7.897 8.009 ( 19.666 -23.401 -0.000) 30.568 8.685 ( 12.352 -9.168 -0.000) 15.383 10.462 ( 2.160 -45.299 -0.000) 45.351 11.006 ( -3.106 4.601 0.000) 5.551 13.706 ( -9.595 25.848 0.000) 27.571 14.361 ( -7.880 1.416 0.000) 8.007 15.569 ( 20.594 3.426 -0.000) 20.877 21.388 ( 8.751 -32.814 -0.000) 33.961 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.959 -3.205 -0.000) 3.345 2.250 ( 1.323 -0.054 -0.000) 1.324 2.264 ( 4.355 -5.336 -0.000) 6.887 2.633 ( 4.098 -7.243 -0.000) 8.322 3.521 ( -5.793 -0.006 0.000) 5.793 3.616 ( -2.439 15.091 0.000) 15.287 3.888 ( -0.555 12.031 0.000) 12.044 4.266 ( 25.013 -9.244 -0.000) 26.666 4.448 ( -22.978 -8.714 0.000) 24.575 5.402 ( 0.896 -28.491 -0.000) 28.505 5.829 ( -11.589 -4.250 0.000) 12.343 6.376 ( 2.526 -4.804 -0.000) 5.428 6.828 ( 45.956 -3.253 -0.000) 46.071 7.741 ( 11.688 -37.170 -0.000) 38.964 8.747 ( 16.905 -14.845 -0.000) 22.498 9.741 ( 19.795 -41.724 -0.000) 46.182 11.022 ( -4.460 4.821 0.000) 6.568 13.943 ( -19.970 26.531 0.000) 33.207 14.256 ( -8.016 4.883 0.000) 9.386 16.024 ( 18.325 -2.664 -0.000) 18.518 20.954 ( 24.577 -39.219 -0.000) 46.283 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 10.751 -10.751 13.977) 20.653 1.695 ( 8.223 -8.223 15.879) 19.682 2.159 ( 2.765 -2.765 -9.000) 9.813 2.243 ( 2.348 -2.348 -8.039) 8.698 3.135 ( 8.172 -8.172 36.161) 37.963 3.272 ( 13.666 -13.666 2.620) 19.503 3.619 ( 14.006 -14.006 3.275) 20.077 4.108 ( 8.613 -8.613 -17.395) 21.236 4.601 ( -10.691 10.691 -9.339) 17.771 5.249 ( -11.429 11.429 6.072) 17.266 5.706 ( 16.150 -16.150 6.743) 23.814 5.725 ( 0.072 -0.072 -3.984) 3.985 6.114 ( 7.988 -7.988 -9.597) 14.822 6.464 ( 7.397 -7.397 0.006) 10.460 7.338 ( 40.685 -40.685 -7.968) 58.086 7.714 ( 17.192 -17.192 -1.689) 24.371 11.253 ( -1.897 1.897 -6.327) 6.872 14.830 ( -23.311 23.311 15.514) 36.435 15.431 ( -17.918 17.918 -2.470) 25.460 15.658 ( 4.062 -4.062 0.464) 5.763 18.657 ( 39.830 -39.830 -8.015) 56.896 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 3.464 -0.000 -0.000) 3.464 2.184 ( 1.955 -0.000 -0.000) 1.955 2.258 ( 6.099 -0.000 -0.000) 6.099 2.719 ( 6.794 -0.000 -0.000) 6.794 3.312 ( -9.319 0.000 0.000) 9.319 3.608 ( 6.942 -0.000 -0.000) 6.942 3.800 ( -1.624 0.000 0.000) 1.624 3.946 ( 7.455 -0.000 -0.000) 7.455 5.224 ( -2.874 0.000 0.000) 2.874 5.654 ( 1.361 -0.000 -0.000) 1.361 6.273 ( 32.855 -0.000 -0.000) 32.855 6.483 ( 10.652 -0.000 -0.000) 10.652 6.551 ( 10.756 -0.000 -0.000) 10.756 7.760 ( 21.893 -0.000 -0.000) 21.893 8.551 ( 9.469 -0.000 -0.000) 9.469 10.442 ( 48.208 -0.000 -0.000) 48.208 11.036 ( -4.034 0.000 0.000) 4.034 13.804 ( -26.868 0.000 0.000) 26.868 14.459 ( -2.109 0.000 0.000) 2.109 15.335 ( -3.984 0.000 0.000) 3.984 21.302 ( 33.860 -0.000 -0.000) 33.860 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 11.296 0.000 15.164) 18.908 1.596 ( 18.457 0.000 16.423) 24.706 2.171 ( 0.446 -0.000 -9.290) 9.301 2.200 ( 0.705 -0.000 -7.791) 7.822 3.048 ( 9.757 0.000 39.113) 40.312 3.053 ( 6.664 -0.000 1.154) 6.764 3.480 ( 37.738 -0.000 1.842) 37.783 4.073 ( -0.281 -0.000 -13.789) 13.791 4.708 ( -18.088 -0.000 -11.690) 21.537 5.368 ( 4.467 0.000 11.368) 12.214 5.463 ( 5.693 0.000 7.658) 9.542 5.833 ( -2.150 -0.000 -8.747) 9.008 5.964 ( 4.725 -0.000 -8.486) 9.712 6.466 ( 11.378 -0.000 -1.336) 11.456 6.871 ( 49.490 -0.000 -5.885) 49.838 7.517 ( 19.894 -0.000 -1.509) 19.951 11.273 ( -1.917 -0.000 -6.959) 7.218 15.151 ( -31.529 0.000 10.795) 33.326 15.558 ( -2.001 0.000 0.008) 2.001 15.624 ( -20.097 0.000 -0.836) 20.114 18.219 ( 54.355 -0.000 -7.165) 54.825 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -1.984 -1.960 0.000) 2.789 2.163 ( 5.458 -8.185 -0.000) 9.838 2.195 ( 3.493 -1.110 -0.000) 3.665 2.568 ( 1.981 -10.055 -0.000) 10.248 3.601 ( 4.846 -5.685 -0.000) 7.470 3.632 ( 0.775 20.319 0.000) 20.333 3.804 ( 10.857 -7.104 -0.000) 12.974 3.824 ( 3.015 -0.002 -0.000) 3.015 4.997 ( -25.586 -0.085 0.000) 25.586 5.433 ( -2.504 -42.393 -0.000) 42.467 5.980 ( 27.033 -5.241 -0.000) 27.536 6.130 ( -8.534 -6.751 0.000) 10.881 6.309 ( 4.030 -8.959 -0.000) 9.824 7.469 ( 14.802 -29.867 -0.000) 33.334 8.435 ( 12.987 -15.621 -0.000) 20.315 9.434 ( 10.420 -56.495 -0.000) 57.448 11.087 ( -2.122 3.614 0.000) 4.191 14.271 ( -12.019 30.335 0.000) 32.629 14.436 ( -9.382 6.532 0.000) 11.431 15.638 ( 18.279 3.289 -0.000) 18.572 20.578 ( 12.692 -47.554 -0.000) 49.219 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -0.436 0.436 0.000) 0.616 2.138 ( 7.193 -7.193 -0.000) 10.172 2.229 ( 2.074 -2.074 -0.000) 2.934 2.467 ( 9.007 -9.007 -0.000) 12.738 3.563 ( -3.786 3.786 0.000) 5.354 3.773 ( -1.578 1.578 0.000) 2.232 4.001 ( 18.887 -18.887 -0.000) 26.710 4.175 ( -1.857 1.857 0.000) 2.626 4.459 ( -22.546 22.546 0.000) 31.885 4.823 ( 24.445 -24.445 -0.000) 34.570 5.811 ( -1.443 1.443 0.000) 2.040 6.267 ( 6.064 -6.064 -0.000) 8.575 6.630 ( 23.856 -23.856 -0.000) 33.737 7.068 ( 21.527 -21.527 -0.000) 30.444 8.415 ( 17.823 -17.823 -0.000) 25.206 8.925 ( 38.614 -38.614 -0.000) 54.609 11.102 ( -3.199 3.199 0.000) 4.524 14.401 ( -9.793 9.793 0.000) 13.849 14.466 ( -24.872 24.872 0.000) 35.174 15.917 ( 8.478 -8.478 -0.000) 11.990 20.166 ( 37.487 -37.487 -0.000) 53.015 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 1.027 -0.000 -0.000) 1.027 2.094 ( 10.143 -0.000 -0.000) 10.143 2.149 ( 1.577 -0.000 -0.000) 1.577 2.552 ( 10.891 -0.000 -0.000) 10.891 3.438 ( 9.822 -0.000 -0.000) 9.822 3.615 ( -21.090 0.000 0.000) 21.090 3.798 ( 2.134 -0.000 -0.000) 2.134 3.804 ( 5.649 -0.000 -0.000) 5.649 5.288 ( -3.685 0.000 0.000) 3.685 5.477 ( 45.840 -0.000 -0.000) 45.840 5.618 ( 2.203 -0.000 -0.000) 2.203 6.253 ( 11.971 -0.000 -0.000) 11.971 6.309 ( 13.923 -0.000 -0.000) 13.923 7.275 ( 25.597 -0.000 -0.000) 25.597 8.293 ( 16.166 -0.000 -0.000) 16.166 9.331 ( 62.171 -0.000 -0.000) 62.171 11.108 ( -3.220 0.000 0.000) 3.220 14.394 ( -31.947 0.000 0.000) 31.947 14.557 ( -8.269 0.000 0.000) 8.269 15.420 ( -4.346 0.000 0.000) 4.346 20.452 ( 50.763 -0.000 -0.000) 50.763 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 0.000 16.548) 16.548 1.327 ( -0.000 0.000 16.548) 16.548 2.193 ( 0.000 -0.000 -7.957) 7.957 2.193 ( 0.000 -0.000 -7.957) 7.957 2.960 ( -0.000 0.000 43.476) 43.476 2.984 ( -0.000 0.000 1.426) 1.426 2.984 ( -0.000 0.000 1.426) 1.426 4.118 ( 0.000 -0.000 -10.669) 10.669 4.926 ( 0.000 -0.000 -18.909) 18.909 5.318 ( -0.000 0.000 12.338) 12.338 5.318 ( -0.000 0.000 12.338) 12.338 5.917 ( 0.000 -0.000 -9.174) 9.174 5.917 ( 0.000 -0.000 -9.174) 9.174 6.353 ( 0.000 -0.000 -1.493) 1.493 6.353 ( 0.000 -0.000 -1.493) 1.493 7.277 ( 0.000 -0.000 -0.866) 0.866 11.292 ( 0.000 -0.000 -7.659) 7.659 15.578 ( -0.000 0.000 0.008) 0.008 15.578 ( -0.000 0.000 0.008) 0.008 15.841 ( -0.000 0.000 0.847) 0.847 17.553 ( 0.000 -0.000 -1.946) 1.946 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -3.642 2.299 0.000) 4.307 1.976 ( 8.763 -10.162 -0.000) 13.418 2.171 ( 3.506 -1.364 -0.000) 3.762 2.308 ( 5.811 -16.055 -0.000) 17.074 3.487 ( 20.718 -6.705 -0.000) 21.776 3.704 ( -2.443 -1.598 0.000) 2.919 3.747 ( 2.818 -4.862 -0.000) 5.619 4.128 ( 2.037 23.897 0.000) 23.984 4.529 ( 6.311 -46.189 -0.000) 46.618 5.048 ( -28.460 6.736 0.000) 29.246 5.827 ( 8.612 -8.598 -0.000) 12.169 6.031 ( 17.847 -5.128 -0.000) 18.570 6.133 ( 7.375 -8.388 -0.000) 11.170 6.864 ( 5.845 -28.914 -0.000) 29.499 8.079 ( 14.316 -19.526 -0.000) 24.212 8.274 ( 24.564 -57.518 -0.000) 62.543 11.149 ( -1.560 2.601 0.000) 3.033 14.637 ( -12.926 13.759 0.000) 18.878 14.885 ( -15.751 30.038 0.000) 33.917 15.687 ( 13.567 1.168 -0.000) 13.618 19.551 ( 22.280 -53.129 -0.000) 57.612 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 12.685 -0.000 -0.000) 12.685 1.928 ( -3.575 0.000 0.000) 3.575 2.122 ( 1.173 -0.000 -0.000) 1.173 2.253 ( 19.391 -0.000 -0.000) 19.391 3.233 ( 10.118 -0.000 -0.000) 10.118 3.711 ( 6.369 -0.000 -0.000) 6.369 3.757 ( -1.239 0.000 0.000) 1.239 4.110 ( -26.326 0.000 0.000) 26.326 4.485 ( 52.191 -0.000 -0.000) 52.191 5.390 ( -7.325 0.000 0.000) 7.325 5.568 ( 2.845 -0.000 -0.000) 2.845 6.005 ( 16.053 -0.000 -0.000) 16.053 6.024 ( 10.438 -0.000 -0.000) 10.438 6.790 ( 21.715 -0.000 -0.000) 21.715 7.920 ( 20.758 -0.000 -0.000) 20.758 8.019 ( 67.046 -0.000 -0.000) 67.046 11.165 ( -2.439 0.000 0.000) 2.439 14.811 ( -17.613 0.000 0.000) 17.613 15.049 ( -32.418 0.000 0.000) 32.418 15.501 ( -3.582 0.000 0.000) 3.582 19.324 ( 60.432 -0.000 -0.000) 60.432 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 10.316 -10.316 -0.000) 14.589 1.955 ( -5.126 5.126 0.000) 7.249 1.963 ( 15.872 -15.872 -0.000) 22.446 2.138 ( 1.966 -1.966 -0.000) 2.780 3.295 ( 14.279 -14.279 -0.000) 20.193 3.632 ( 5.552 -5.552 -0.000) 7.851 3.662 ( 15.049 -15.049 -0.000) 21.282 3.821 ( 7.120 -7.120 -0.000) 10.069 4.474 ( -9.298 9.298 0.000) 13.149 5.321 ( -19.318 19.318 0.000) 27.320 5.676 ( 7.402 -7.402 -0.000) 10.468 5.818 ( 15.677 -15.677 -0.000) 22.171 5.977 ( 7.474 -7.474 -0.000) 10.569 6.464 ( 7.766 -7.766 -0.000) 10.983 7.268 ( 39.810 -39.810 -0.000) 56.299 7.697 ( 17.021 -17.021 -0.000) 24.071 11.189 ( -1.368 1.368 0.000) 1.934 14.974 ( -18.884 18.884 0.000) 26.706 15.404 ( -20.106 20.106 0.000) 28.435 15.662 ( 4.247 -4.247 -0.000) 6.006 18.585 ( 39.544 -39.544 -0.000) 55.924 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 10.450 -0.000 -0.000) 10.450 1.804 ( 23.586 -0.000 -0.000) 23.586 2.030 ( -5.587 0.000 0.000) 5.587 2.103 ( 0.655 -0.000 -0.000) 0.655 3.062 ( 6.428 -0.000 -0.000) 6.428 3.486 ( 43.145 -0.000 -0.000) 43.145 3.569 ( 6.807 -0.000 -0.000) 6.807 3.849 ( -6.354 0.000 0.000) 6.354 4.552 ( -15.511 0.000 0.000) 15.511 5.508 ( 2.804 -0.000 -0.000) 2.804 5.606 ( -13.713 0.000 0.000) 13.713 5.684 ( 15.735 -0.000 -0.000) 15.735 5.855 ( 6.105 -0.000 -0.000) 6.105 6.452 ( 11.539 -0.000 -0.000) 11.539 6.820 ( 47.173 -0.000 -0.000) 47.173 7.502 ( 19.471 -0.000 -0.000) 19.471 11.203 ( -1.337 0.000 0.000) 1.337 15.248 ( -24.467 0.000 0.000) 24.467 15.558 ( -2.002 0.000 0.000) 2.002 15.616 ( -22.222 0.000 0.000) 22.222 18.155 ( 52.395 -0.000 -0.000) 52.395 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -0.000 0.000 0.000) 0.000 1.504 ( -0.000 0.000 0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.995 ( -0.000 0.000 0.000) 0.000 2.995 ( -0.000 0.000 0.000) 0.000 3.491 ( -0.000 0.000 0.000) 0.000 3.940 ( 0.000 -0.000 -0.000) 0.000 4.702 ( -0.000 0.000 0.000) 0.000 5.476 ( -0.000 0.000 0.000) 0.000 5.476 ( -0.000 0.000 0.000) 0.000 5.793 ( -0.000 0.000 0.000) 0.000 5.793 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 7.269 ( -0.000 0.000 0.000) 0.000 11.217 ( -0.000 0.000 0.000) 0.000 15.578 ( -0.000 0.000 0.000) 0.000 15.578 ( -0.000 0.000 0.000) 0.000 15.851 ( -0.000 0.000 0.000) 0.000 17.533 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24192 10.0 1658.724 1658.724 2679.951 0.000 -0.000 -0.000 3/24192 20.0 169.399 169.399 165.874 0.000 -0.000 -0.000 3/24192 30.0 50.288 50.288 48.832 0.000 -0.000 -0.000 3/24192 40.0 25.929 25.929 25.931 0.000 -0.000 -0.000 3/24192 50.0 17.133 17.133 17.359 0.000 -0.000 -0.000 3/24192 60.0 12.993 12.993 13.010 0.000 -0.000 -0.000 3/24192 70.0 10.729 10.729 10.419 0.000 -0.000 -0.000 3/24192 80.0 9.347 9.347 8.714 0.000 -0.000 -0.000 3/24192 90.0 8.417 8.417 7.512 0.000 -0.000 -0.000 3/24192 100.0 7.735 7.735 6.621 0.000 -0.000 -0.000 3/24192 110.0 7.200 7.200 5.934 0.000 -0.000 -0.000 3/24192 120.0 6.757 6.757 5.388 0.000 -0.000 -0.000 3/24192 130.0 6.378 6.378 4.943 0.000 -0.000 -0.000 3/24192 140.0 6.044 6.044 4.572 0.000 -0.000 -0.000 3/24192 150.0 5.745 5.745 4.258 0.000 -0.000 -0.000 3/24192 160.0 5.475 5.475 3.987 0.000 -0.000 -0.000 3/24192 170.0 5.230 5.230 3.751 0.000 -0.000 -0.000 3/24192 180.0 5.005 5.005 3.544 0.000 -0.000 -0.000 3/24192 190.0 4.798 4.798 3.359 0.000 -0.000 -0.000 3/24192 200.0 4.607 4.607 3.194 0.000 -0.000 -0.000 3/24192 210.0 4.431 4.431 3.045 0.000 -0.000 -0.000 3/24192 220.0 4.266 4.266 2.910 0.000 -0.000 -0.000 3/24192 230.0 4.113 4.113 2.786 0.000 -0.000 -0.000 3/24192 240.0 3.971 3.971 2.673 0.000 -0.000 -0.000 3/24192 250.0 3.837 3.837 2.569 0.000 -0.000 -0.000 3/24192 260.0 3.712 3.712 2.473 0.000 -0.000 -0.000 3/24192 270.0 3.595 3.595 2.384 0.000 -0.000 -0.000 3/24192 280.0 3.484 3.484 2.301 0.000 -0.000 -0.000 3/24192 290.0 3.380 3.380 2.224 0.000 -0.000 -0.000 3/24192 300.0 3.281 3.281 2.151 0.000 -0.000 -0.000 3/24192 310.0 3.189 3.189 2.084 0.000 -0.000 -0.000 3/24192 320.0 3.101 3.101 2.020 0.000 -0.000 -0.000 3/24192 330.0 3.017 3.017 1.961 0.000 -0.000 -0.000 3/24192 340.0 2.938 2.938 1.904 0.000 -0.000 -0.000 3/24192 350.0 2.863 2.863 1.851 0.000 -0.000 -0.000 3/24192 360.0 2.791 2.791 1.801 0.000 -0.000 -0.000 3/24192 370.0 2.723 2.723 1.753 0.000 -0.000 -0.000 3/24192 380.0 2.658 2.658 1.708 0.000 -0.000 -0.000 3/24192 390.0 2.596 2.596 1.665 0.000 -0.000 -0.000 3/24192 400.0 2.536 2.536 1.625 0.000 -0.000 -0.000 3/24192 410.0 2.480 2.480 1.586 0.000 -0.000 -0.000 3/24192 420.0 2.425 2.425 1.549 0.000 -0.000 -0.000 3/24192 430.0 2.373 2.373 1.513 0.000 -0.000 -0.000 3/24192 440.0 2.323 2.323 1.480 0.000 -0.000 -0.000 3/24192 450.0 2.275 2.275 1.447 0.000 -0.000 -0.000 3/24192 460.0 2.229 2.229 1.416 0.000 -0.000 -0.000 3/24192 470.0 2.185 2.185 1.387 0.000 -0.000 -0.000 3/24192 480.0 2.142 2.142 1.358 0.000 -0.000 -0.000 3/24192 490.0 2.101 2.101 1.331 0.000 -0.000 -0.000 3/24192 500.0 2.062 2.062 1.305 0.000 -0.000 -0.000 3/24192 510.0 2.024 2.024 1.280 0.000 -0.000 -0.000 3/24192 520.0 1.987 1.987 1.255 0.000 -0.000 -0.000 3/24192 530.0 1.952 1.952 1.232 0.000 -0.000 -0.000 3/24192 540.0 1.918 1.918 1.209 0.000 -0.000 -0.000 3/24192 550.0 1.884 1.884 1.188 0.000 -0.000 -0.000 3/24192 560.0 1.853 1.853 1.167 0.000 -0.000 -0.000 3/24192 570.0 1.822 1.822 1.147 0.000 -0.000 -0.000 3/24192 580.0 1.792 1.792 1.127 0.000 -0.000 -0.000 3/24192 590.0 1.763 1.763 1.108 0.000 -0.000 -0.000 3/24192 600.0 1.735 1.735 1.090 0.000 -0.000 -0.000 3/24192 610.0 1.707 1.707 1.072 0.000 -0.000 -0.000 3/24192 620.0 1.681 1.681 1.055 0.000 -0.000 -0.000 3/24192 630.0 1.656 1.656 1.038 0.000 -0.000 -0.000 3/24192 640.0 1.631 1.631 1.022 0.000 -0.000 -0.000 3/24192 650.0 1.607 1.607 1.007 0.000 -0.000 -0.000 3/24192 660.0 1.583 1.583 0.992 0.000 -0.000 -0.000 3/24192 670.0 1.560 1.560 0.977 0.000 -0.000 -0.000 3/24192 680.0 1.538 1.538 0.963 0.000 -0.000 -0.000 3/24192 690.0 1.517 1.517 0.949 0.000 -0.000 -0.000 3/24192 700.0 1.496 1.496 0.936 0.000 -0.000 -0.000 3/24192 710.0 1.476 1.476 0.923 0.000 -0.000 -0.000 3/24192 720.0 1.456 1.456 0.910 0.000 -0.000 -0.000 3/24192 730.0 1.436 1.436 0.897 0.000 -0.000 -0.000 3/24192 740.0 1.418 1.418 0.885 0.000 -0.000 -0.000 3/24192 750.0 1.399 1.399 0.874 0.000 -0.000 -0.000 3/24192 760.0 1.381 1.381 0.862 0.000 -0.000 -0.000 3/24192 770.0 1.364 1.364 0.851 0.000 -0.000 -0.000 3/24192 780.0 1.347 1.347 0.840 0.000 -0.000 -0.000 3/24192 790.0 1.330 1.330 0.830 0.000 -0.000 -0.000 3/24192 800.0 1.314 1.314 0.819 0.000 -0.000 -0.000 3/24192 810.0 1.298 1.298 0.809 0.000 -0.000 -0.000 3/24192 820.0 1.283 1.283 0.800 0.000 -0.000 -0.000 3/24192 830.0 1.268 1.268 0.790 0.000 -0.000 -0.000 3/24192 840.0 1.253 1.253 0.781 0.000 -0.000 -0.000 3/24192 850.0 1.239 1.239 0.772 0.000 -0.000 -0.000 3/24192 860.0 1.225 1.225 0.763 0.000 -0.000 -0.000 3/24192 870.0 1.211 1.211 0.754 0.000 -0.000 -0.000 3/24192 880.0 1.198 1.198 0.745 0.000 -0.000 -0.000 3/24192 890.0 1.184 1.184 0.737 0.000 -0.000 -0.000 3/24192 900.0 1.172 1.172 0.729 0.000 -0.000 -0.000 3/24192 910.0 1.159 1.159 0.721 0.000 -0.000 -0.000 3/24192 920.0 1.147 1.147 0.713 0.000 -0.000 -0.000 3/24192 930.0 1.135 1.135 0.706 0.000 -0.000 -0.000 3/24192 940.0 1.123 1.123 0.698 0.000 -0.000 -0.000 3/24192 950.0 1.111 1.111 0.691 0.000 -0.000 -0.000 3/24192 960.0 1.100 1.100 0.684 0.000 -0.000 -0.000 3/24192 970.0 1.089 1.089 0.677 0.000 -0.000 -0.000 3/24192 980.0 1.078 1.078 0.670 0.000 -0.000 -0.000 3/24192 990.0 1.067 1.067 0.663 0.000 -0.000 -0.000 3/24192 1000.0 1.057 1.057 0.656 0.000 -0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:52:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|