----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.038611340000000 2.038611340000000 6.561772970000000 b 2.038611340000000 -2.038611340000000 6.561772970000000 c 2.038611340000000 2.038611340000000 -6.561772970000000 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 *3 F 0.15411132803420 0.15411132803420 0.00000000000000 18.998 4 F 0.84588867196580 0.84588867196580 0.00000000000000 18.998 *5 K 0.64492482965669 0.64492482965669 0.00000000000000 39.098 6 K 0.35507517034331 0.35507517034331 0.00000000000000 39.098 *7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.077222680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.077222680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.123545940000000 Atomic positions (fractional): *1 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 F 0.00000000000000 0.00000000000000 0.15411132803420 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.34588867196580 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 7 F 0.50000000000000 0.50000000000000 0.65411132803420 18.998 > 3 8 F 0.00000000000000 0.00000000000000 0.84588867196580 18.998 > 4 *9 K 0.50000000000000 0.50000000000000 0.14492482965669 39.098 > 5 10 K 0.00000000000000 0.00000000000000 0.35507517034331 39.098 > 6 11 K 0.00000000000000 0.00000000000000 0.64492482965669 39.098 > 5 12 K 0.50000000000000 0.50000000000000 0.85507517034331 39.098 > 6 *13 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 7 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.231668040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.231668040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.123545940000000 Atomic positions (fractional): *1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 2 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 2 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 2 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 2 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 2 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 2 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 2 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 2 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 2 *19 F 0.00000000000000 0.00000000000000 0.15411132803420 18.998 > 3 20 F 0.33333333333333 0.00000000000000 0.15411132803420 18.998 > 3 21 F 0.66666666666667 0.00000000000000 0.15411132803420 18.998 > 3 22 F 0.00000000000000 0.33333333333333 0.15411132803420 18.998 > 3 23 F 0.33333333333333 0.33333333333333 0.15411132803420 18.998 > 3 24 F 0.66666666666667 0.33333333333333 0.15411132803420 18.998 > 3 25 F 0.00000000000000 0.66666666666667 0.15411132803420 18.998 > 3 26 F 0.33333333333333 0.66666666666667 0.15411132803420 18.998 > 3 27 F 0.66666666666667 0.66666666666667 0.15411132803420 18.998 > 3 28 F 0.16666666666667 0.16666666666667 0.34588867196580 18.998 > 4 29 F 0.50000000000000 0.16666666666667 0.34588867196580 18.998 > 4 30 F 0.83333333333333 0.16666666666667 0.34588867196580 18.998 > 4 31 F 0.16666666666667 0.50000000000000 0.34588867196580 18.998 > 4 32 F 0.50000000000000 0.50000000000000 0.34588867196580 18.998 > 4 33 F 0.83333333333333 0.50000000000000 0.34588867196580 18.998 > 4 34 F 0.16666666666667 0.83333333333333 0.34588867196580 18.998 > 4 35 F 0.50000000000000 0.83333333333333 0.34588867196580 18.998 > 4 36 F 0.83333333333333 0.83333333333333 0.34588867196580 18.998 > 4 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 2 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 2 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 2 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 2 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 2 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 2 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 2 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 2 55 F 0.16666666666667 0.16666666666667 0.65411132803420 18.998 > 3 56 F 0.50000000000000 0.16666666666667 0.65411132803420 18.998 > 3 57 F 0.83333333333333 0.16666666666667 0.65411132803420 18.998 > 3 58 F 0.16666666666667 0.50000000000000 0.65411132803420 18.998 > 3 59 F 0.50000000000000 0.50000000000000 0.65411132803420 18.998 > 3 60 F 0.83333333333333 0.50000000000000 0.65411132803420 18.998 > 3 61 F 0.16666666666667 0.83333333333333 0.65411132803420 18.998 > 3 62 F 0.50000000000000 0.83333333333333 0.65411132803420 18.998 > 3 63 F 0.83333333333333 0.83333333333333 0.65411132803420 18.998 > 3 64 F 0.00000000000000 0.00000000000000 0.84588867196580 18.998 > 4 65 F 0.33333333333333 0.00000000000000 0.84588867196580 18.998 > 4 66 F 0.66666666666667 0.00000000000000 0.84588867196580 18.998 > 4 67 F 0.00000000000000 0.33333333333333 0.84588867196580 18.998 > 4 68 F 0.33333333333333 0.33333333333333 0.84588867196580 18.998 > 4 69 F 0.66666666666667 0.33333333333333 0.84588867196580 18.998 > 4 70 F 0.00000000000000 0.66666666666667 0.84588867196580 18.998 > 4 71 F 0.33333333333333 0.66666666666667 0.84588867196580 18.998 > 4 72 F 0.66666666666667 0.66666666666667 0.84588867196580 18.998 > 4 *73 K 0.16666666666667 0.16666666666667 0.14492482965669 39.098 > 5 74 K 0.50000000000000 0.16666666666667 0.14492482965669 39.098 > 5 75 K 0.83333333333333 0.16666666666667 0.14492482965669 39.098 > 5 76 K 0.16666666666667 0.50000000000000 0.14492482965669 39.098 > 5 77 K 0.50000000000000 0.50000000000000 0.14492482965669 39.098 > 5 78 K 0.83333333333333 0.50000000000000 0.14492482965669 39.098 > 5 79 K 0.16666666666667 0.83333333333333 0.14492482965669 39.098 > 5 80 K 0.50000000000000 0.83333333333333 0.14492482965669 39.098 > 5 81 K 0.83333333333333 0.83333333333333 0.14492482965669 39.098 > 5 82 K 0.00000000000000 0.00000000000000 0.35507517034331 39.098 > 6 83 K 0.33333333333333 0.00000000000000 0.35507517034331 39.098 > 6 84 K 0.66666666666667 0.00000000000000 0.35507517034331 39.098 > 6 85 K 0.00000000000000 0.33333333333333 0.35507517034331 39.098 > 6 86 K 0.33333333333333 0.33333333333333 0.35507517034331 39.098 > 6 87 K 0.66666666666667 0.33333333333333 0.35507517034331 39.098 > 6 88 K 0.00000000000000 0.66666666666667 0.35507517034331 39.098 > 6 89 K 0.33333333333333 0.66666666666667 0.35507517034331 39.098 > 6 90 K 0.66666666666667 0.66666666666667 0.35507517034331 39.098 > 6 91 K 0.00000000000000 0.00000000000000 0.64492482965669 39.098 > 5 92 K 0.33333333333333 0.00000000000000 0.64492482965669 39.098 > 5 93 K 0.66666666666667 0.00000000000000 0.64492482965669 39.098 > 5 94 K 0.00000000000000 0.33333333333333 0.64492482965669 39.098 > 5 95 K 0.33333333333333 0.33333333333333 0.64492482965669 39.098 > 5 96 K 0.66666666666667 0.33333333333333 0.64492482965669 39.098 > 5 97 K 0.00000000000000 0.66666666666667 0.64492482965669 39.098 > 5 98 K 0.33333333333333 0.66666666666667 0.64492482965669 39.098 > 5 99 K 0.66666666666667 0.66666666666667 0.64492482965669 39.098 > 5 100 K 0.16666666666667 0.16666666666667 0.85507517034331 39.098 > 6 101 K 0.50000000000000 0.16666666666667 0.85507517034331 39.098 > 6 102 K 0.83333333333333 0.16666666666667 0.85507517034331 39.098 > 6 103 K 0.16666666666667 0.50000000000000 0.85507517034331 39.098 > 6 104 K 0.50000000000000 0.50000000000000 0.85507517034331 39.098 > 6 105 K 0.83333333333333 0.50000000000000 0.85507517034331 39.098 > 6 106 K 0.16666666666667 0.83333333333333 0.85507517034331 39.098 > 6 107 K 0.50000000000000 0.83333333333333 0.85507517034331 39.098 > 6 108 K 0.83333333333333 0.83333333333333 0.85507517034331 39.098 > 6 *109 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 7 110 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 7 111 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 7 112 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 7 113 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 7 114 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 7 115 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 7 116 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 7 117 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 7 118 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 7 119 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 7 120 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 7 121 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 7 122 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 7 123 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 7 124 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 7 125 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 7 126 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2049935 0.0000000 0.0000000 0.0000000 2.2049935 0.0000000 0.0000000 0.0000000 2.1691829 -------------------------- Born effective charges -------------------------- 1 F -0.9311339 0.0000000 0.0000000 0.0000000 -1.6900058 0.0000000 0.0000000 0.0000000 -0.8215743 2 F -1.6900058 0.0000000 0.0000000 0.0000000 -0.9311339 0.0000000 0.0000000 0.0000000 -0.8215743 3 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 4 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 5 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 6 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 7 Zn 2.2697545 0.0000000 0.0000000 0.0000000 2.2697545 0.0000000 0.0000000 0.0000000 2.0010851 ---------------------------------------------------------------------------- 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: 0.263 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.269 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 23:24:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.038611340000000 2.038611340000000 6.561772970000000 b 2.038611340000000 -2.038611340000000 6.561772970000000 c 2.038611340000000 2.038611340000000 -6.561772970000000 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.15411132803420 0.15411132803420 0.00000000000000 18.998 4 F 0.84588867196580 0.84588867196580 0.00000000000000 18.998 5 K 0.64492482965669 0.64492482965669 0.00000000000000 39.098 6 K 0.35507517034331 0.35507517034331 0.00000000000000 39.098 7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.231668040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.231668040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.123545940000000 Atomic positions (fractional): 1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 10 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 10 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 10 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 10 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 10 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 10 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 10 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.15411132803420 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.15411132803420 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.15411132803420 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.15411132803420 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.15411132803420 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.15411132803420 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.15411132803420 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.15411132803420 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.15411132803420 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.34588867196580 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.34588867196580 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.34588867196580 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.34588867196580 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.34588867196580 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.34588867196580 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.34588867196580 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.34588867196580 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.34588867196580 18.998 > 28 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 10 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 10 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 10 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 10 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 10 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 10 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 10 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 10 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.65411132803420 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.65411132803420 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.65411132803420 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.65411132803420 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.65411132803420 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.65411132803420 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.65411132803420 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.65411132803420 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.65411132803420 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.84588867196580 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.84588867196580 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.84588867196580 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.84588867196580 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.84588867196580 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.84588867196580 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.84588867196580 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.84588867196580 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.84588867196580 18.998 > 28 73 K 0.16666666666667 0.16666666666667 0.14492482965669 39.098 > 73 74 K 0.50000000000000 0.16666666666667 0.14492482965669 39.098 > 73 75 K 0.83333333333333 0.16666666666667 0.14492482965669 39.098 > 73 76 K 0.16666666666667 0.50000000000000 0.14492482965669 39.098 > 73 77 K 0.50000000000000 0.50000000000000 0.14492482965669 39.098 > 73 78 K 0.83333333333333 0.50000000000000 0.14492482965669 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.14492482965669 39.098 > 73 80 K 0.50000000000000 0.83333333333333 0.14492482965669 39.098 > 73 81 K 0.83333333333333 0.83333333333333 0.14492482965669 39.098 > 73 82 K 0.00000000000000 0.00000000000000 0.35507517034331 39.098 > 82 83 K 0.33333333333333 0.00000000000000 0.35507517034331 39.098 > 82 84 K 0.66666666666667 0.00000000000000 0.35507517034331 39.098 > 82 85 K 0.00000000000000 0.33333333333333 0.35507517034331 39.098 > 82 86 K 0.33333333333333 0.33333333333333 0.35507517034331 39.098 > 82 87 K 0.66666666666667 0.33333333333333 0.35507517034331 39.098 > 82 88 K 0.00000000000000 0.66666666666667 0.35507517034331 39.098 > 82 89 K 0.33333333333333 0.66666666666667 0.35507517034331 39.098 > 82 90 K 0.66666666666667 0.66666666666667 0.35507517034331 39.098 > 82 91 K 0.00000000000000 0.00000000000000 0.64492482965669 39.098 > 73 92 K 0.33333333333333 0.00000000000000 0.64492482965669 39.098 > 73 93 K 0.66666666666667 0.00000000000000 0.64492482965669 39.098 > 73 94 K 0.00000000000000 0.33333333333333 0.64492482965669 39.098 > 73 95 K 0.33333333333333 0.33333333333333 0.64492482965669 39.098 > 73 96 K 0.66666666666667 0.33333333333333 0.64492482965669 39.098 > 73 97 K 0.00000000000000 0.66666666666667 0.64492482965669 39.098 > 73 98 K 0.33333333333333 0.66666666666667 0.64492482965669 39.098 > 73 99 K 0.66666666666667 0.66666666666667 0.64492482965669 39.098 > 73 100 K 0.16666666666667 0.16666666666667 0.85507517034331 39.098 > 82 101 K 0.50000000000000 0.16666666666667 0.85507517034331 39.098 > 82 102 K 0.83333333333333 0.16666666666667 0.85507517034331 39.098 > 82 103 K 0.16666666666667 0.50000000000000 0.85507517034331 39.098 > 82 104 K 0.50000000000000 0.50000000000000 0.85507517034331 39.098 > 82 105 K 0.83333333333333 0.50000000000000 0.85507517034331 39.098 > 82 106 K 0.16666666666667 0.83333333333333 0.85507517034331 39.098 > 82 107 K 0.50000000000000 0.83333333333333 0.85507517034331 39.098 > 82 108 K 0.83333333333333 0.83333333333333 0.85507517034331 39.098 > 82 109 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 109 110 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 109 111 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 109 112 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 109 113 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 109 114 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 109 115 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 109 116 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 109 117 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 109 118 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 109 119 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 109 120 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 109 121 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 109 122 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 109 123 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 109 124 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 109 125 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 109 126 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2049935 0.0000000 0.0000000 0.0000000 2.2049935 0.0000000 0.0000000 0.0000000 2.1691829 -------------------------- Born effective charges -------------------------- 1 F -0.9311339 0.0000000 0.0000000 0.0000000 -1.6900058 0.0000000 0.0000000 0.0000000 -0.8215743 2 F -1.6900058 0.0000000 0.0000000 0.0000000 -0.9311339 0.0000000 0.0000000 0.0000000 -0.8215743 3 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 4 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 5 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 6 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 7 Zn 2.2697545 0.0000000 0.0000000 0.0000000 2.2697545 0.0000000 0.0000000 0.0000000 2.0010851 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 23:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.038611340000000 2.038611340000000 6.561772970000000 b 2.038611340000000 -2.038611340000000 6.561772970000000 c 2.038611340000000 2.038611340000000 -6.561772970000000 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.15411132803420 0.15411132803420 0.00000000000000 18.998 4 F 0.84588867196580 0.84588867196580 0.00000000000000 18.998 5 K 0.64492482965669 0.64492482965669 0.00000000000000 39.098 6 K 0.35507517034331 0.35507517034331 0.00000000000000 39.098 7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.231668040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.231668040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.123545940000000 Atomic positions (fractional): 1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 10 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 10 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 10 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 10 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 10 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 10 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 10 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.15411132803420 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.15411132803420 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.15411132803420 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.15411132803420 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.15411132803420 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.15411132803420 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.15411132803420 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.15411132803420 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.15411132803420 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.34588867196580 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.34588867196580 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.34588867196580 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.34588867196580 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.34588867196580 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.34588867196580 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.34588867196580 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.34588867196580 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.34588867196580 18.998 > 28 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 10 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 10 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 10 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 10 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 10 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 10 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 10 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 10 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.65411132803420 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.65411132803420 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.65411132803420 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.65411132803420 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.65411132803420 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.65411132803420 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.65411132803420 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.65411132803420 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.65411132803420 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.84588867196580 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.84588867196580 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.84588867196580 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.84588867196580 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.84588867196580 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.84588867196580 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.84588867196580 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.84588867196580 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.84588867196580 18.998 > 28 73 K 0.16666666666667 0.16666666666667 0.14492482965669 39.098 > 73 74 K 0.50000000000000 0.16666666666667 0.14492482965669 39.098 > 73 75 K 0.83333333333333 0.16666666666667 0.14492482965669 39.098 > 73 76 K 0.16666666666667 0.50000000000000 0.14492482965669 39.098 > 73 77 K 0.50000000000000 0.50000000000000 0.14492482965669 39.098 > 73 78 K 0.83333333333333 0.50000000000000 0.14492482965669 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.14492482965669 39.098 > 73 80 K 0.50000000000000 0.83333333333333 0.14492482965669 39.098 > 73 81 K 0.83333333333333 0.83333333333333 0.14492482965669 39.098 > 73 82 K 0.00000000000000 0.00000000000000 0.35507517034331 39.098 > 82 83 K 0.33333333333333 0.00000000000000 0.35507517034331 39.098 > 82 84 K 0.66666666666667 0.00000000000000 0.35507517034331 39.098 > 82 85 K 0.00000000000000 0.33333333333333 0.35507517034331 39.098 > 82 86 K 0.33333333333333 0.33333333333333 0.35507517034331 39.098 > 82 87 K 0.66666666666667 0.33333333333333 0.35507517034331 39.098 > 82 88 K 0.00000000000000 0.66666666666667 0.35507517034331 39.098 > 82 89 K 0.33333333333333 0.66666666666667 0.35507517034331 39.098 > 82 90 K 0.66666666666667 0.66666666666667 0.35507517034331 39.098 > 82 91 K 0.00000000000000 0.00000000000000 0.64492482965669 39.098 > 73 92 K 0.33333333333333 0.00000000000000 0.64492482965669 39.098 > 73 93 K 0.66666666666667 0.00000000000000 0.64492482965669 39.098 > 73 94 K 0.00000000000000 0.33333333333333 0.64492482965669 39.098 > 73 95 K 0.33333333333333 0.33333333333333 0.64492482965669 39.098 > 73 96 K 0.66666666666667 0.33333333333333 0.64492482965669 39.098 > 73 97 K 0.00000000000000 0.66666666666667 0.64492482965669 39.098 > 73 98 K 0.33333333333333 0.66666666666667 0.64492482965669 39.098 > 73 99 K 0.66666666666667 0.66666666666667 0.64492482965669 39.098 > 73 100 K 0.16666666666667 0.16666666666667 0.85507517034331 39.098 > 82 101 K 0.50000000000000 0.16666666666667 0.85507517034331 39.098 > 82 102 K 0.83333333333333 0.16666666666667 0.85507517034331 39.098 > 82 103 K 0.16666666666667 0.50000000000000 0.85507517034331 39.098 > 82 104 K 0.50000000000000 0.50000000000000 0.85507517034331 39.098 > 82 105 K 0.83333333333333 0.50000000000000 0.85507517034331 39.098 > 82 106 K 0.16666666666667 0.83333333333333 0.85507517034331 39.098 > 82 107 K 0.50000000000000 0.83333333333333 0.85507517034331 39.098 > 82 108 K 0.83333333333333 0.83333333333333 0.85507517034331 39.098 > 82 109 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 109 110 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 109 111 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 109 112 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 109 113 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 109 114 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 109 115 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 109 116 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 109 117 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 109 118 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 109 119 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 109 120 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 109 121 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 109 122 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 109 123 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 109 124 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 109 125 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 109 126 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2049935 0.0000000 0.0000000 0.0000000 2.2049935 0.0000000 0.0000000 0.0000000 2.1691829 -------------------------- Born effective charges -------------------------- 1 F -0.9311339 0.0000000 0.0000000 0.0000000 -1.6900058 0.0000000 0.0000000 0.0000000 -0.8215743 2 F -1.6900058 0.0000000 0.0000000 0.0000000 -0.9311339 0.0000000 0.0000000 0.0000000 -0.8215743 3 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 4 F -0.9818717 0.0000000 0.0000000 0.0000000 -0.9818717 0.0000000 0.0000000 0.0000000 -1.3908308 5 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 6 K 1.1575642 0.0000000 0.0000000 0.0000000 1.1575642 0.0000000 0.0000000 0.0000000 1.2118626 7 Zn 2.2697545 0.0000000 0.0000000 0.0000000 2.2697545 0.0000000 0.0000000 0.0000000 2.0010851 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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: 0.87, Number of G-points: 287, Lambda: 0.13 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 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 3.135 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 7.345 ( 0.000 0.000 0.000) 0.000 10.667 ( 0.000 0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.492 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 21.769 0.000 8.226) 23.272 1.568 ( 21.047 0.000 5.201) 21.680 2.935 ( 35.210 0.000 8.256) 36.165 3.028 ( -1.582 -0.000 -3.459) 3.803 3.255 ( -5.272 -0.000 1.075) 5.381 3.290 ( -1.835 0.000 3.020) 3.533 3.714 ( -8.235 -0.000 -3.984) 9.148 4.355 ( 2.828 -0.000 -6.833) 7.395 4.459 ( 0.613 -0.000 -2.972) 3.035 4.723 ( 3.966 0.000 1.655) 4.297 4.728 ( 5.813 0.000 2.670) 6.397 4.985 ( 0.285 -0.000 -1.015) 1.054 5.591 ( -0.851 -0.000 -0.081) 0.855 5.696 ( 14.291 0.000 -14.116) 20.086 5.953 ( 14.466 0.000 -1.492) 14.542 7.319 ( 3.280 0.000 3.369) 4.702 8.135 ( -3.324 -0.000 -1.568) 3.675 9.611 ( -17.944 -0.000 -17.731) 25.227 11.045 ( -5.607 0.000 20.932) 21.670 12.441 ( -1.319 -0.000 0.007) 1.319 13.838 ( -2.920 -0.000 -0.538) 2.969 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 -0.000) 0.000 2.716 ( -0.000 -0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.781 ( -0.000 -0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.735 ( -0.000 -0.000 -0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.879 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 8.532 ( -0.000 -0.000 -0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 13.613 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 15.674 15.674 0.000) 22.167 0.862 ( 20.335 20.335 0.000) 28.758 1.391 ( 32.576 32.576 0.000) 46.069 3.130 ( -0.106 -0.106 0.000) 0.150 3.206 ( 3.136 3.136 0.000) 4.435 3.472 ( 3.523 3.523 0.000) 4.983 4.041 ( -1.314 -1.314 0.000) 1.858 4.234 ( -9.460 -9.460 0.000) 13.378 4.419 ( -3.351 -3.351 0.000) 4.738 4.500 ( 1.776 1.776 0.000) 2.512 4.667 ( 7.294 7.294 0.000) 10.315 4.991 ( 2.713 2.713 0.000) 3.837 5.474 ( 2.033 2.033 0.000) 2.875 5.480 ( 10.061 10.061 0.000) 14.229 5.626 ( 1.085 1.085 0.000) 1.534 7.323 ( -1.134 -1.134 0.000) 1.603 8.340 ( -2.731 -2.731 0.000) 3.862 10.449 ( -9.811 -9.811 0.000) 13.875 10.733 ( 0.064 0.064 0.000) 0.091 12.309 ( -8.893 -8.893 0.000) 12.577 14.050 ( 6.415 6.415 0.000) 9.072 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 20.495 -0.988 1.772) 20.596 2.117 ( 18.027 11.586 3.927) 21.785 3.020 ( -6.460 0.916 -1.527) 6.701 3.100 ( -6.258 1.964 1.305) 6.688 3.225 ( -6.763 8.500 1.468) 10.960 3.588 ( 18.978 0.419 2.122) 19.100 3.694 ( 4.811 1.255 0.749) 5.028 4.289 ( 1.385 -4.937 -2.696) 5.793 4.351 ( 0.161 -8.152 -1.305) 8.258 4.666 ( 1.732 -8.326 2.069) 8.753 5.000 ( 1.367 6.525 -4.368) 7.971 5.178 ( 4.079 17.690 2.206) 18.288 5.439 ( -0.173 -8.544 -4.596) 9.704 6.103 ( 8.503 11.186 -8.383) 16.361 6.264 ( 12.580 2.516 -1.366) 12.902 7.291 ( -2.538 -2.968 7.531) 8.483 8.089 ( 0.284 -1.575 5.288) 5.525 9.243 ( -13.849 -3.742 -19.305) 24.051 10.956 ( -1.334 -1.596 12.681) 12.851 12.021 ( -3.065 -31.880 0.243) 32.028 14.017 ( -4.233 19.946 0.523) 20.397 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -13.601 -2.934 3.285) 14.296 2.531 ( -14.429 10.274 -3.886) 18.134 2.862 ( 9.552 -3.962 -4.347) 11.217 2.999 ( 7.010 5.842 1.218) 9.206 3.136 ( 4.522 12.156 -2.431) 13.196 3.644 ( -7.504 0.646 3.709) 8.395 3.909 ( 2.959 -3.665 1.265) 4.877 4.300 ( -1.582 -9.061 0.723) 9.227 4.493 ( -9.932 -3.498 -7.088) 12.694 4.725 ( -1.764 -7.771 0.694) 7.999 4.929 ( 1.044 0.926 3.026) 3.332 5.266 ( -3.195 18.036 1.734) 18.399 5.358 ( -0.746 -7.854 1.823) 8.097 6.078 ( -3.301 15.980 4.292) 16.872 6.451 ( -9.739 1.626 3.525) 10.484 7.320 ( 7.480 -2.811 -6.546) 10.330 8.364 ( -10.040 -2.757 -7.447) 12.801 8.642 ( 10.004 -2.481 14.529) 17.814 11.083 ( 3.199 -2.080 -5.097) 6.367 11.974 ( 1.923 -34.156 -0.230) 34.211 13.948 ( 3.494 20.961 -0.667) 21.260 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -16.859 6.078 -15.441) 23.656 1.348 ( -18.634 17.500 -7.848) 26.741 2.277 ( -35.778 13.113 -11.489) 39.799 3.105 ( 0.650 3.778 1.561) 4.139 3.249 ( -4.237 0.832 2.448) 4.964 3.463 ( 4.255 9.876 -1.224) 10.823 3.938 ( 13.165 -3.160 3.947) 14.102 4.064 ( -9.981 -9.641 6.757) 15.435 4.351 ( 0.172 -7.251 3.332) 7.982 4.594 ( -2.827 -1.530 -3.462) 4.724 4.787 ( -7.308 9.776 1.941) 12.359 5.047 ( -1.182 3.971 1.063) 4.278 5.413 ( -2.617 0.711 9.914) 10.278 5.681 ( -6.596 4.928 1.330) 8.340 5.726 ( -12.214 6.702 0.450) 13.939 7.198 ( -8.316 2.460 10.297) 13.463 8.200 ( 3.740 -1.589 3.515) 5.373 9.932 ( 18.083 -7.042 10.083) 21.869 11.158 ( 8.868 -4.616 -27.336) 29.106 12.178 ( 4.834 -21.178 -0.130) 21.723 14.070 ( -3.747 15.441 4.547) 16.527 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 14.014 14.014 0.000) 19.819 1.642 ( 17.607 17.607 0.000) 24.900 2.596 ( 25.343 25.343 0.000) 35.841 3.143 ( 1.018 1.018 0.000) 1.439 3.314 ( 0.174 0.174 0.000) 0.247 3.625 ( 3.560 3.560 0.000) 5.035 3.894 ( -5.071 -5.071 0.000) 7.172 3.988 ( -0.749 -0.749 0.000) 1.059 4.233 ( -5.605 -5.605 0.000) 7.927 4.517 ( -2.241 -2.241 0.000) 3.170 5.055 ( 10.453 10.453 0.000) 14.783 5.117 ( 3.014 3.014 0.000) 4.263 5.580 ( 3.486 3.486 0.000) 4.930 5.799 ( 8.518 8.518 0.000) 12.046 5.908 ( 10.295 10.295 0.000) 14.560 7.244 ( -2.815 -2.815 0.000) 3.981 8.188 ( -4.482 -4.482 0.000) 6.339 9.955 ( -13.385 -13.385 0.000) 18.929 10.740 ( 0.305 0.305 0.000) 0.432 11.777 ( -16.851 -16.851 0.000) 23.831 14.343 ( 7.082 7.082 0.000) 10.015 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 14.499 -4.009 -1.441) 15.112 2.659 ( 12.229 8.086 2.710) 14.909 2.732 ( -11.968 -2.521 1.114) 12.281 3.190 ( -1.965 8.089 -2.311) 8.639 3.393 ( -1.465 16.855 3.819) 17.345 3.736 ( 2.264 -2.205 -0.922) 3.292 3.798 ( 1.534 0.294 1.672) 2.288 4.128 ( 1.419 -10.140 -2.798) 10.614 4.387 ( 4.668 -0.341 1.916) 5.058 4.418 ( -0.139 -15.780 1.492) 15.851 5.074 ( -1.881 1.433 -6.150) 6.589 5.289 ( -2.121 -3.426 -1.919) 4.463 5.752 ( 5.725 26.822 0.517) 27.431 6.442 ( 2.188 10.103 -2.907) 10.738 6.550 ( 6.051 6.964 -0.496) 9.239 7.148 ( -1.684 -5.255 2.989) 6.275 8.061 ( 1.847 -3.489 11.105) 11.786 8.903 ( -9.296 -6.507 -15.873) 19.512 10.920 ( 1.572 -2.392 5.713) 6.390 11.183 ( -3.821 -40.561 0.156) 40.740 14.342 ( -2.217 16.978 0.310) 17.125 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -11.005 0.644 -3.796) 11.659 2.484 ( -13.286 12.376 -7.162) 19.519 2.971 ( 9.184 -4.383 0.537) 10.191 3.196 ( -1.247 4.710 -0.812) 4.939 3.440 ( -0.321 9.282 3.150) 9.807 3.614 ( -0.907 9.464 4.552) 10.541 3.775 ( -6.506 -1.896 -5.282) 8.592 4.085 ( -2.217 -7.993 -1.316) 8.399 4.301 ( -5.504 -0.908 -2.819) 6.250 4.500 ( 1.975 -12.110 -2.798) 12.585 4.921 ( -0.959 -3.546 10.857) 11.462 5.121 ( -5.981 -0.440 9.485) 11.222 5.685 ( -4.994 23.841 -2.228) 24.461 6.287 ( -11.876 9.595 3.269) 15.614 6.302 ( -7.235 11.536 1.642) 13.716 7.362 ( 3.464 -5.616 -8.534) 10.788 8.083 ( -8.327 -3.343 3.300) 9.561 8.847 ( 16.503 -5.084 9.077) 19.509 11.108 ( 5.390 -4.419 -8.603) 11.071 11.306 ( 7.472 -36.473 -0.423) 37.233 14.401 ( 1.923 15.371 -0.314) 15.494 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 10.548 10.548 0.000) 14.917 2.285 ( 13.546 13.546 0.000) 19.157 3.117 ( -8.109 -8.109 0.000) 11.468 3.229 ( 3.190 3.190 0.000) 4.512 3.343 ( 9.843 9.843 0.000) 13.919 3.761 ( 3.338 3.338 0.000) 4.721 3.917 ( 4.403 4.403 0.000) 6.226 3.977 ( -6.613 -6.613 0.000) 9.352 4.064 ( 5.678 5.678 0.000) 8.030 4.284 ( -8.573 -8.573 0.000) 12.124 5.205 ( 0.984 0.984 0.000) 1.391 5.322 ( 0.959 0.959 0.000) 1.356 5.897 ( 13.226 13.226 0.000) 18.704 6.295 ( 8.440 8.440 0.000) 11.936 6.311 ( 15.266 15.266 0.000) 21.589 7.094 ( -4.416 -4.416 0.000) 6.244 7.995 ( -4.698 -4.698 0.000) 6.643 9.411 ( -12.827 -12.827 0.000) 18.139 10.757 ( 0.465 0.465 0.000) 0.657 10.963 ( -22.405 -22.405 0.000) 31.686 14.587 ( 4.591 4.591 0.000) 6.493 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( -1.605 -3.076 -0.394) 3.492 2.511 ( 0.707 -4.913 -0.414) 4.981 2.933 ( 4.174 3.142 0.487) 5.247 3.316 ( -0.750 5.627 -3.660) 6.754 3.641 ( -3.675 -3.649 4.572) 6.908 3.734 ( 3.146 8.107 0.519) 8.711 3.861 ( -0.063 2.237 5.941) 6.349 4.011 ( 4.706 -5.823 -1.765) 7.692 4.130 ( 0.428 -3.626 -2.250) 4.289 4.396 ( -2.108 -2.234 -3.157) 4.405 4.972 ( -5.136 -3.911 -4.407) 7.817 5.200 ( -3.615 -0.411 3.962) 5.379 6.440 ( 1.708 29.892 -0.995) 29.957 6.582 ( -1.570 4.579 1.543) 5.080 6.801 ( -2.400 13.862 0.371) 14.073 7.061 ( 5.631 -6.636 -2.180) 8.972 8.033 ( 2.724 -3.824 11.556) 12.474 8.581 ( -7.348 -8.145 -10.919) 15.478 10.298 ( 0.182 -40.184 -0.089) 40.185 10.912 ( 3.094 -3.297 1.260) 4.694 14.598 ( 0.293 9.703 -0.010) 9.707 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -6.103 6.103 -7.514) 11.443 2.477 ( -12.042 12.042 -9.165) 19.340 3.030 ( 8.709 -8.709 3.331) 12.758 3.182 ( -6.651 6.651 1.070) 9.467 3.560 ( -2.080 2.080 10.171) 10.588 3.633 ( -5.371 5.371 -10.045) 12.593 3.851 ( -0.151 0.151 2.203) 2.213 3.941 ( -6.286 6.286 -2.325) 9.189 4.191 ( -1.978 1.978 -5.152) 5.862 4.381 ( 8.388 -8.388 -2.996) 12.234 4.843 ( 2.231 -2.231 16.592) 16.889 5.071 ( -4.297 4.297 8.496) 10.445 5.921 ( -14.799 14.799 -0.203) 20.930 6.214 ( -8.937 8.937 1.784) 12.764 6.398 ( -14.525 14.525 -2.069) 20.645 7.293 ( 2.181 -2.181 -6.446) 7.146 7.965 ( 0.924 -0.924 6.572) 6.700 8.997 ( 12.714 -12.714 6.465) 19.108 10.964 ( 22.390 -22.390 -0.038) 31.664 11.122 ( 5.785 -5.785 -9.980) 12.905 14.587 ( -5.296 5.296 0.077) 7.491 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 5.202 5.202 0.000) 7.356 2.720 ( 7.498 7.498 0.000) 10.604 2.782 ( -7.548 -7.548 0.000) 10.674 3.384 ( 3.919 3.919 0.000) 5.543 3.512 ( 1.265 1.265 0.000) 1.789 3.733 ( -4.618 -4.618 0.000) 6.531 3.770 ( -8.666 -8.666 0.000) 12.255 4.038 ( 3.207 3.207 0.000) 4.536 4.118 ( 4.717 4.717 0.000) 6.670 4.352 ( 6.048 6.048 0.000) 8.553 5.186 ( -1.870 -1.870 0.000) 2.644 5.225 ( -4.487 -4.487 0.000) 6.346 6.540 ( 16.736 16.736 0.000) 23.669 6.587 ( 5.771 5.771 0.000) 8.161 6.903 ( -4.557 -4.557 0.000) 6.444 6.942 ( 14.549 14.549 0.000) 20.576 7.820 ( -3.695 -3.695 0.000) 5.226 8.922 ( -11.079 -11.079 0.000) 15.668 10.010 ( -23.202 -23.202 0.000) 32.812 10.773 ( 0.297 0.297 0.000) 0.420 14.718 ( 1.979 1.979 0.000) 2.798 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -4.570 2.020 -1.233) 5.147 2.446 ( 5.304 -8.080 2.437) 9.968 3.021 ( 0.308 1.551 -3.437) 3.783 3.329 ( -0.728 -2.741 -1.585) 3.249 3.492 ( -0.832 -2.132 3.851) 4.480 3.824 ( 6.652 -3.647 0.992) 7.651 3.870 ( 2.129 -1.560 5.009) 5.662 4.030 ( -2.036 0.919 -8.111) 8.413 4.289 ( -2.820 -0.850 -5.078) 5.870 4.375 ( 2.967 15.618 2.514) 16.094 4.725 ( -10.731 -4.098 0.578) 11.501 5.121 ( -2.587 -0.173 6.289) 6.803 6.577 ( -4.544 4.179 1.771) 6.423 6.855 ( -12.105 17.628 -0.132) 21.384 7.038 ( 7.389 -4.233 -4.974) 9.862 7.191 ( 1.096 18.139 0.013) 18.172 7.924 ( -5.502 -5.799 7.749) 11.133 8.375 ( 4.061 -6.179 -4.491) 8.651 9.658 ( 11.371 -30.399 -0.070) 32.456 10.909 ( 3.797 -3.883 -0.826) 5.493 14.740 ( 0.513 3.110 -0.158) 3.156 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -0.055 -0.055 0.000) 0.078 2.534 ( -4.289 -4.289 0.000) 6.066 2.904 ( 1.792 1.792 0.000) 2.534 3.358 ( -8.421 -8.421 0.000) 11.908 3.507 ( 1.903 1.903 0.000) 2.691 3.560 ( 1.346 1.346 0.000) 1.904 3.647 ( 0.148 0.148 0.000) 0.209 4.273 ( 2.670 2.670 0.000) 3.775 4.286 ( 6.210 6.210 0.000) 8.782 4.491 ( 0.974 0.974 0.000) 1.377 5.034 ( -3.928 -3.928 0.000) 5.555 5.078 ( -2.824 -2.824 0.000) 3.993 6.748 ( -2.784 -2.784 0.000) 3.937 6.764 ( 2.870 2.870 0.000) 4.058 7.183 ( 13.678 13.678 0.000) 19.344 7.438 ( 9.163 9.163 0.000) 12.959 7.710 ( -1.328 -1.328 0.000) 1.879 8.495 ( -9.824 -9.824 0.000) 13.893 9.170 ( -16.415 -16.415 0.000) 23.214 10.780 ( 0.050 0.050 0.000) 0.070 14.764 ( 0.505 0.505 0.000) 0.714 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.010 ( -0.000 -0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.640 ( -0.000 -0.000 0.000) 0.000 7.739 ( 0.000 0.000 0.000) 0.000 8.215 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 10.780 ( 0.000 0.000 0.000) 0.000 14.773 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -23.535 -0.000 0.000) 23.535 0.531 ( -25.657 -0.000 0.000) 25.657 1.039 ( -49.496 -0.000 0.000) 49.496 3.126 ( 0.834 0.000 -0.000) 0.834 3.175 ( -3.636 -0.000 0.000) 3.636 3.374 ( 1.551 0.000 -0.000) 1.551 4.156 ( -7.714 -0.000 0.000) 7.714 4.317 ( 13.949 0.000 -0.000) 13.949 4.487 ( -2.983 -0.000 0.000) 2.983 4.492 ( -0.060 -0.000 0.000) 0.060 4.540 ( -2.663 -0.000 0.000) 2.663 4.948 ( -1.159 -0.000 0.000) 1.159 5.368 ( -12.823 -0.000 0.000) 12.823 5.457 ( -3.179 -0.000 0.000) 3.179 5.614 ( 0.270 0.000 -0.000) 0.270 7.335 ( 0.933 0.000 -0.000) 0.933 8.364 ( 3.226 0.000 -0.000) 3.226 10.553 ( 10.773 0.000 -0.000) 10.773 10.733 ( -0.081 -0.000 0.000) 0.081 12.485 ( 0.644 0.000 -0.000) 0.644 13.908 ( -0.288 -0.000 0.000) 0.288 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 22.222 0.000 7.933) 23.596 1.150 ( 18.700 0.000 16.969) 25.252 2.147 ( 40.815 0.000 14.269) 43.238 3.056 ( -1.159 -0.000 -4.422) 4.571 3.247 ( 4.621 0.000 -0.971) 4.722 3.344 ( -3.417 -0.000 1.650) 3.794 3.969 ( -14.818 -0.000 -3.633) 15.257 4.205 ( 11.760 0.000 -11.053) 16.139 4.441 ( 1.149 -0.000 -3.818) 3.987 4.623 ( 4.198 0.000 3.519) 5.478 4.639 ( 4.371 0.000 2.651) 5.112 4.986 ( -0.938 -0.000 -0.175) 0.954 5.445 ( 8.938 -0.000 -13.017) 15.790 5.605 ( -0.569 -0.000 -0.030) 0.569 5.652 ( 14.794 0.000 -1.006) 14.828 7.166 ( 12.898 -0.000 -14.377) 19.315 8.216 ( -3.875 -0.000 -2.918) 4.851 10.005 ( -20.716 -0.000 -8.544) 22.409 11.210 ( -10.989 0.000 29.051) 31.060 12.467 ( -1.126 -0.000 0.006) 1.126 13.845 ( 2.835 -0.000 -5.324) 6.032 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 15.446 0.000 -4.663) 16.134 2.394 ( 14.626 0.000 3.700) 15.087 2.927 ( -0.803 -0.000 -1.811) 1.981 2.948 ( -9.406 -0.000 -0.921) 9.451 2.975 ( -12.697 -0.000 9.859) 16.075 3.637 ( 8.310 0.000 -3.187) 8.900 3.953 ( -4.459 -0.000 -3.191) 5.483 4.441 ( 0.584 -0.000 -1.186) 1.322 4.494 ( 14.963 0.000 9.460) 17.703 4.837 ( 0.520 -0.000 -6.373) 6.394 4.948 ( -1.406 0.000 1.798) 2.282 4.972 ( 3.142 0.000 1.080) 3.322 5.547 ( -0.828 -0.000 -0.154) 0.843 5.837 ( 4.652 -0.000 -8.693) 9.860 6.434 ( 10.090 0.000 -3.612) 10.717 7.349 ( -7.649 -0.000 6.666) 10.146 8.392 ( 10.365 0.000 7.681) 12.901 8.668 ( -9.964 -0.000 -14.992) 18.001 11.105 ( -3.405 0.000 5.320) 6.316 12.396 ( -0.677 -0.000 0.006) 0.677 13.663 ( -4.419 -0.000 0.960) 4.522 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -18.851 -0.000 -3.532) 19.179 2.024 ( -22.549 -0.000 -1.593) 22.605 2.993 ( 1.819 0.000 2.246) 2.890 3.104 ( 12.230 0.000 -3.794) 12.805 3.128 ( 7.194 0.000 -0.272) 7.199 3.580 ( -18.974 -0.000 0.858) 18.993 3.687 ( -9.576 -0.000 -4.548) 10.601 4.340 ( 3.014 0.000 4.092) 5.082 4.466 ( -0.094 0.000 1.943) 1.945 4.809 ( -4.375 -0.000 -0.496) 4.403 4.849 ( -5.782 -0.000 -1.723) 6.033 4.982 ( 0.773 0.000 0.639) 1.003 5.571 ( 1.046 0.000 0.124) 1.053 5.952 ( -9.053 0.000 13.769) 16.479 6.239 ( -13.184 -0.000 1.336) 13.251 7.322 ( 2.459 -0.000 -7.581) 7.970 8.105 ( -0.536 -0.000 -5.453) 5.479 9.282 ( 13.925 0.000 20.188) 24.525 10.973 ( 1.562 -0.000 -13.487) 13.577 12.415 ( 1.158 0.000 -0.007) 1.158 13.747 ( 5.388 0.000 -0.851) 5.454 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 19.970 2.201 8.094) 21.660 1.736 ( 19.060 14.211 5.409) 24.382 2.953 ( 24.511 3.437 2.304) 24.858 3.113 ( 5.590 6.428 2.447) 8.863 3.264 ( -3.966 -0.254 1.146) 4.136 3.368 ( -4.396 8.108 2.118) 9.463 3.719 ( -6.502 0.790 -4.514) 7.954 4.224 ( 5.410 -9.411 -3.791) 11.498 4.351 ( 0.045 -8.463 -2.342) 8.782 4.639 ( 1.391 -4.664 2.542) 5.491 4.929 ( 5.739 10.640 -3.867) 12.692 5.094 ( 3.457 8.959 0.270) 9.607 5.441 ( 0.249 -4.980 -6.501) 8.193 5.874 ( 12.116 9.881 -5.719) 16.648 5.997 ( 13.340 4.232 -1.329) 14.058 7.299 ( 2.062 -1.906 3.979) 4.870 8.122 ( -3.297 -1.334 -1.578) 3.891 9.566 ( -17.347 -4.373 -17.188) 24.808 11.019 ( -4.877 -2.401 19.665) 20.402 12.091 ( -3.803 -27.818 0.230) 28.077 14.085 ( -1.791 18.042 -0.714) 18.144 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 0.000 -5.746 0.000) 5.746 2.675 ( -0.000 -3.072 0.000) 3.072 2.789 ( -0.000 13.178 -0.000) 13.178 2.815 ( 0.000 2.788 0.000) 2.788 3.098 ( 0.000 14.116 0.000) 14.116 3.788 ( -0.000 0.557 0.000) 0.557 3.802 ( 0.000 -3.020 0.000) 3.020 4.315 ( 0.000 -9.620 0.000) 9.620 4.621 ( 0.000 -8.700 -0.000) 8.700 4.745 ( 0.000 -7.413 0.000) 7.413 4.906 ( 0.000 2.530 0.000) 2.530 5.297 ( 0.000 21.656 0.000) 21.656 5.367 ( 0.000 -9.457 -0.000) 9.457 6.109 ( 0.000 15.685 0.000) 15.685 6.564 ( 0.000 1.328 0.000) 1.328 7.227 ( 0.000 -2.666 0.000) 2.666 8.501 ( -0.000 -3.067 -0.000) 3.067 8.511 ( 0.000 -2.529 0.000) 2.529 11.051 ( 0.000 -1.890 0.000) 1.890 11.953 ( 0.000 -35.063 0.000) 35.063 13.909 ( 0.000 21.551 0.000) 21.551 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 7.407 21.553 0.000) 22.790 1.270 ( 17.915 20.111 0.000) 26.933 2.158 ( 15.423 38.788 0.000) 41.741 3.119 ( 1.341 -0.912 -0.000) 1.622 3.279 ( 1.990 2.871 0.000) 3.493 3.448 ( 10.199 -4.150 -0.000) 11.011 3.982 ( -2.865 -13.094 -0.000) 13.404 4.137 ( -11.545 7.372 0.000) 13.698 4.385 ( -8.310 -0.796 0.000) 8.348 4.556 ( -1.417 3.279 0.000) 3.572 4.821 ( 12.693 8.113 -0.000) 15.064 5.036 ( 4.650 1.753 -0.000) 4.970 5.513 ( -0.072 0.619 0.000) 0.624 5.703 ( 3.924 8.011 0.000) 8.921 5.730 ( 6.466 13.522 0.000) 14.988 7.291 ( -1.665 -1.929 -0.000) 2.548 8.254 ( -1.896 -5.466 -0.000) 5.786 10.175 ( -7.712 -16.280 -0.000) 18.014 10.738 ( -0.006 0.495 0.000) 0.495 12.176 ( -21.136 -4.907 0.000) 21.698 14.116 ( 14.513 0.660 -0.000) 14.528 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 16.436 0.506 2.341) 16.610 2.373 ( 15.191 12.027 4.247) 19.835 2.988 ( -12.168 -3.459 -1.079) 12.696 3.189 ( 1.615 5.257 -0.085) 5.500 3.463 ( -4.640 13.675 0.357) 14.445 3.584 ( 12.879 -0.637 5.592) 14.055 3.765 ( 0.899 6.067 -3.065) 6.857 4.101 ( 1.367 -10.768 -2.854) 11.223 4.270 ( 6.086 -1.458 1.584) 6.455 4.447 ( -2.319 -12.723 2.287) 13.133 5.096 ( -0.315 2.172 -7.099) 7.430 5.293 ( 2.206 -3.615 -7.474) 8.591 5.636 ( 4.687 24.543 2.654) 25.127 6.330 ( 8.630 6.615 -1.098) 10.929 6.357 ( 12.182 10.728 -3.841) 16.680 7.205 ( -2.808 -5.278 7.269) 9.412 8.040 ( -0.272 -3.214 4.883) 5.853 9.135 ( -13.434 -6.610 -17.085) 22.717 10.914 ( -0.928 -2.373 10.581) 10.883 11.299 ( -7.502 -36.468 0.249) 37.233 14.395 ( -2.339 15.434 0.310) 15.613 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( -11.101 -2.194 1.655) 11.436 2.720 ( -5.524 4.919 -3.387) 8.135 2.780 ( 5.029 -2.048 -4.021) 6.757 3.156 ( 4.478 8.537 0.998) 9.692 3.448 ( -0.728 16.304 -1.443) 16.384 3.674 ( -4.117 3.587 5.561) 7.793 3.836 ( 0.483 -2.836 -1.829) 3.409 4.113 ( -0.799 -8.729 -1.158) 8.842 4.396 ( -3.537 -6.940 -0.570) 7.810 4.481 ( 0.372 -13.088 -3.658) 13.594 4.949 ( -1.569 -0.922 6.072) 6.338 5.216 ( -3.136 -1.990 5.447) 6.592 5.777 ( -3.640 27.259 -2.131) 27.583 6.398 ( -2.509 14.023 1.629) 14.339 6.509 ( -9.094 5.126 3.489) 11.007 7.237 ( 6.988 -5.166 -6.147) 10.644 8.282 ( -9.184 -5.232 -6.632) 12.478 8.572 ( 10.027 -4.111 13.071) 16.979 11.025 ( 2.697 -3.527 -4.437) 6.277 11.188 ( 4.034 -40.541 -0.325) 40.742 14.350 ( 2.457 16.833 -0.424) 17.017 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -11.529 11.529 -12.160) 20.340 1.712 ( -17.074 17.074 -7.077) 25.162 2.663 ( -22.677 22.677 -5.815) 32.593 3.173 ( -2.785 2.785 -3.761) 5.446 3.277 ( -0.842 0.842 3.743) 3.928 3.635 ( -2.755 2.755 -0.634) 3.948 3.845 ( 4.984 -4.984 4.396) 8.307 3.933 ( 0.175 -0.175 5.058) 5.064 4.222 ( 4.385 -4.385 1.199) 6.316 4.553 ( 2.413 -2.413 -3.313) 4.756 4.971 ( -7.941 7.941 5.644) 12.569 5.107 ( -2.499 2.499 4.770) 5.937 5.504 ( -5.730 5.730 6.184) 10.194 5.803 ( -8.636 8.636 -0.381) 12.219 5.905 ( -10.307 10.307 0.259) 14.579 7.239 ( -1.210 1.210 1.816) 2.495 8.150 ( 3.250 -3.250 3.614) 5.847 9.727 ( 12.695 -12.695 13.365) 22.382 11.050 ( 5.316 -5.316 -22.467) 23.692 11.777 ( 16.848 -16.848 -0.010) 23.826 14.321 ( -8.251 8.251 2.269) 11.887 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 6.493 17.903 0.000) 19.044 1.993 ( 15.071 16.956 0.000) 22.685 3.111 ( 11.974 23.656 0.000) 26.514 3.162 ( 3.274 0.699 -0.000) 3.348 3.235 ( -3.225 -7.967 -0.000) 8.595 3.575 ( 12.253 -5.691 -0.000) 13.510 3.819 ( 3.843 -1.794 -0.000) 4.241 4.089 ( -6.326 7.529 0.000) 9.834 4.161 ( -10.265 -1.761 0.000) 10.415 4.470 ( -8.745 -2.330 0.000) 9.050 5.161 ( 3.514 1.301 -0.000) 3.747 5.261 ( 6.312 9.318 0.000) 11.254 5.584 ( 13.922 -1.585 -0.000) 14.012 6.086 ( 7.503 17.075 0.000) 18.651 6.129 ( 7.358 10.965 0.000) 13.205 7.182 ( -3.969 -3.122 0.000) 5.050 8.081 ( -3.437 -5.535 -0.000) 6.515 9.649 ( -10.197 -15.943 -0.000) 18.924 10.754 ( -0.084 1.119 0.000) 1.123 11.490 ( -28.599 -11.528 0.000) 30.835 14.417 ( 12.363 0.614 -0.000) 12.378 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 10.055 -2.276 0.191) 10.311 2.666 ( -10.499 -3.543 -1.391) 11.168 2.799 ( 8.598 5.282 2.773) 10.465 3.323 ( 0.605 4.532 -2.234) 5.089 3.662 ( 2.117 -1.926 6.260) 6.883 3.686 ( 0.878 7.492 -2.095) 7.829 3.864 ( -0.696 -3.696 5.983) 7.067 3.965 ( 0.124 0.327 -3.607) 3.624 4.128 ( -0.507 -6.557 0.776) 6.622 4.397 ( 2.753 0.295 -1.893) 3.354 5.041 ( -2.267 -3.641 -8.911) 9.889 5.255 ( -1.748 -0.841 0.314) 1.965 6.326 ( 8.093 27.838 0.699) 28.999 6.571 ( 3.484 4.899 0.064) 6.012 6.787 ( 3.847 13.603 -2.185) 14.304 7.031 ( -1.760 -5.352 3.790) 6.790 7.976 ( 2.325 -4.863 9.062) 10.544 8.754 ( -9.634 -7.869 -13.211) 18.146 10.367 ( -6.985 -38.300 0.055) 38.932 10.869 ( 1.106 -2.512 4.294) 5.096 14.610 ( -1.191 9.233 0.217) 9.312 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -7.802 2.729 -3.357) 8.921 2.699 ( -9.589 8.698 -7.188) 14.807 2.835 ( 9.594 -7.983 2.777) 12.786 3.284 ( -2.805 3.169 -0.519) 4.264 3.581 ( -1.039 4.470 7.423) 8.727 3.737 ( -4.348 0.954 -7.827) 9.004 3.840 ( -0.309 3.589 3.147) 4.783 4.026 ( -0.959 6.619 -5.697) 8.786 4.225 ( 5.353 -10.562 -1.445) 11.929 4.298 ( -4.883 -2.058 -2.482) 5.851 4.828 ( -1.202 -4.461 13.944) 14.690 5.155 ( -3.708 2.234 7.206) 8.406 6.170 ( -10.055 22.141 -1.390) 24.357 6.400 ( -8.961 5.645 2.552) 10.894 6.650 ( -8.776 18.297 -1.037) 20.319 7.229 ( 4.278 -7.212 -8.102) 11.660 8.005 ( -5.208 -3.925 2.580) 7.013 8.723 ( 13.407 -7.047 8.692) 17.463 10.588 ( 14.454 -32.487 -0.132) 35.557 11.017 ( 4.298 -4.474 -6.951) 9.317 14.635 ( -0.031 7.596 -0.344) 7.604 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 3.303 12.226 0.000) 12.664 2.548 ( 9.355 12.125 0.000) 15.314 2.916 ( -5.419 -11.120 -0.000) 12.370 3.296 ( 4.689 3.271 -0.000) 5.717 3.502 ( -0.111 5.736 0.000) 5.737 3.758 ( 11.304 -1.214 -0.000) 11.369 3.836 ( -3.247 -5.074 -0.000) 6.023 4.035 ( 1.019 4.743 0.000) 4.851 4.106 ( -10.169 -5.792 0.000) 11.702 4.275 ( -0.012 8.974 0.000) 8.974 5.207 ( 0.107 -0.719 -0.000) 0.727 5.302 ( -3.155 -2.989 0.000) 4.346 6.124 ( 23.933 10.020 -0.000) 25.946 6.459 ( 6.349 7.228 0.000) 9.620 6.639 ( 13.395 14.116 0.000) 19.460 7.013 ( -5.748 -3.111 0.000) 6.536 7.908 ( -4.289 -3.228 0.000) 5.368 9.140 ( -10.128 -13.153 -0.000) 16.601 10.585 ( -32.314 -14.551 0.000) 35.439 10.776 ( -0.479 1.499 0.000) 1.573 14.626 ( 7.584 -0.109 -0.000) 7.585 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 3.741 -4.103 1.626) 5.785 2.439 ( -5.763 -2.123 -1.978) 6.452 2.976 ( 3.656 0.672 0.337) 3.732 3.363 ( -1.925 -1.234 -3.665) 4.320 3.511 ( -1.612 -9.160 1.658) 9.447 3.719 ( 3.717 -1.164 3.737) 5.398 3.805 ( 3.728 -2.148 7.646) 8.774 4.048 ( 0.249 3.478 -7.136) 7.942 4.309 ( 2.226 11.716 -0.131) 11.926 4.370 ( -3.234 1.269 -2.936) 4.549 4.894 ( -5.448 -2.961 -4.252) 7.519 5.175 ( -2.646 -2.040 4.931) 5.957 6.655 ( -2.802 3.281 1.674) 4.628 6.902 ( 4.896 -2.257 -3.066) 6.201 7.060 ( -0.203 22.561 0.889) 22.579 7.084 ( 1.326 13.821 0.144) 13.885 7.942 ( 3.305 -5.235 8.226) 10.295 8.413 ( -6.797 -8.059 -8.293) 13.413 9.542 ( 0.067 -32.750 -0.073) 32.750 10.848 ( 2.105 -2.788 0.840) 3.593 14.730 ( 0.198 3.647 -0.009) 3.652 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -1.310 5.087 0.000) 5.253 2.617 ( -3.666 -8.265 -0.000) 9.041 2.858 ( 3.077 6.125 0.000) 6.855 3.449 ( 3.746 2.125 -0.000) 4.307 3.533 ( -3.028 -2.016 0.000) 3.638 3.618 ( -12.225 -2.283 0.000) 12.436 3.681 ( -3.427 -0.186 0.000) 3.432 4.105 ( 11.628 3.242 -0.000) 12.071 4.194 ( 4.682 2.462 -0.000) 5.290 4.452 ( 2.208 2.445 0.000) 3.294 5.118 ( -4.356 -6.002 -0.000) 7.416 5.140 ( -2.859 -2.422 0.000) 3.747 6.667 ( 4.860 1.106 -0.000) 4.985 6.835 ( 21.074 12.692 -0.000) 24.601 6.856 ( -6.044 0.994 0.000) 6.125 7.135 ( 16.887 2.700 -0.000) 17.101 7.794 ( -4.807 1.689 0.000) 5.095 8.695 ( -9.714 -10.765 -0.000) 14.500 9.656 ( -30.272 -11.303 0.000) 32.313 10.792 ( -1.089 1.534 0.000) 1.881 14.731 ( 3.291 -0.132 -0.000) 3.294 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 4.680 -4.680 3.715) 7.590 2.345 ( -2.748 2.748 -2.595) 4.672 3.007 ( 2.592 -2.592 -1.738) 4.056 3.264 ( 2.020 -2.020 1.199) 3.098 3.453 ( 1.720 -1.720 -3.651) 4.387 3.769 ( 1.706 -1.706 7.246) 7.638 3.822 ( 2.963 -2.963 7.402) 8.505 4.079 ( -2.864 2.864 -11.319) 12.022 4.300 ( -1.510 1.510 -9.709) 9.941 4.583 ( -0.544 0.544 8.948) 8.981 4.730 ( -7.836 7.836 -4.095) 11.814 5.115 ( 0.132 -0.132 6.331) 6.334 6.649 ( -2.895 2.895 1.807) 4.474 6.916 ( 5.475 -5.475 -3.195) 8.376 7.157 ( -12.518 12.518 0.565) 17.712 7.530 ( -8.896 8.896 -1.396) 12.658 7.816 ( 2.606 -2.606 4.862) 6.101 8.262 ( 4.200 -4.200 -3.117) 6.707 9.171 ( 16.454 -16.454 -0.009) 23.269 10.841 ( 2.665 -2.665 -0.245) 3.776 14.769 ( -0.278 0.278 -0.091) 0.404 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -2.199 17.604 2.582) 17.927 2.471 ( 7.607 16.600 -2.351) 18.411 2.784 ( -2.554 -13.140 -3.098) 13.740 3.027 ( 6.609 -5.855 1.624) 8.977 3.097 ( 11.261 -3.274 -1.913) 11.882 3.711 ( 1.498 2.908 2.938) 4.397 3.898 ( -5.952 2.689 -2.066) 6.850 4.324 ( -6.845 1.465 1.537) 7.167 4.391 ( -2.188 6.092 -3.161) 7.203 4.715 ( -11.733 2.889 -1.222) 12.145 4.994 ( 5.016 -1.789 3.355) 6.294 5.241 ( 17.952 1.887 -2.265) 18.192 5.439 ( -6.123 0.089 3.967) 7.297 6.192 ( 12.223 0.308 7.222) 14.201 6.477 ( 1.733 7.044 -1.093) 7.336 7.233 ( -2.949 -1.604 -2.343) 4.094 8.117 ( -1.883 1.775 -12.509) 12.774 9.010 ( -3.741 -9.134 17.751) 20.311 10.961 ( -1.468 1.771 -6.810) 7.188 11.970 ( -34.309 -1.763 -0.148) 34.355 13.936 ( 21.247 -3.101 -0.492) 21.477 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -3.217 1.721 0.000) 3.649 2.447 ( -0.256 -4.111 -0.000) 4.119 2.949 ( -2.491 2.986 0.000) 3.889 3.250 ( -6.283 -2.306 0.000) 6.693 3.527 ( 2.172 -0.005 -0.000) 2.172 3.606 ( -1.177 2.933 0.000) 3.161 3.679 ( -1.537 2.656 0.000) 3.069 4.296 ( 2.964 -0.339 -0.000) 2.984 4.367 ( 5.550 0.955 -0.000) 5.632 4.490 ( 1.671 0.304 -0.000) 1.698 4.936 ( 0.384 -6.436 -0.000) 6.448 5.036 ( -2.349 -1.151 0.000) 2.616 6.683 ( 1.070 -2.597 -0.000) 2.808 6.846 ( -2.779 4.299 0.000) 5.119 7.337 ( 11.317 -3.377 -0.000) 11.811 7.502 ( 16.810 5.241 -0.000) 17.608 7.771 ( -4.828 2.649 0.000) 5.507 8.317 ( -7.983 -6.145 0.000) 10.075 9.002 ( -19.015 0.006 0.000) 19.015 10.796 ( -1.467 1.520 0.000) 2.112 14.769 ( 0.636 0.146 -0.000) 0.653 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -2.888 -8.517 -0.638) 9.016 2.623 ( -5.700 8.805 1.800) 10.642 2.861 ( 3.687 5.730 -1.174) 6.914 3.130 ( 12.838 -2.110 5.092) 13.971 3.396 ( 18.387 0.996 -6.149) 19.414 3.724 ( -4.352 -4.505 -0.545) 6.287 3.804 ( 1.861 1.149 -0.726) 2.304 4.154 ( -7.527 0.928 3.216) 8.238 4.414 ( -13.121 -0.149 -2.593) 13.376 4.476 ( -9.450 3.551 0.427) 10.104 5.013 ( 1.141 -4.421 4.021) 6.084 5.218 ( -2.561 -4.786 -2.909) 6.158 5.838 ( 27.513 2.137 1.747) 27.651 6.437 ( 12.286 -1.984 1.856) 12.582 6.573 ( 5.812 -3.765 -3.924) 7.959 7.190 ( -5.628 6.192 3.564) 9.095 8.102 ( -2.935 2.039 -14.140) 14.585 8.735 ( -6.595 -7.693 12.787) 16.315 10.977 ( -2.960 3.930 -1.717) 5.211 11.146 ( -41.818 0.292 0.064) 41.819 14.322 ( 17.359 0.428 0.014) 17.365 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.847 -6.738 0.136) 6.792 2.633 ( -9.619 7.234 0.014) 12.036 2.954 ( 4.628 -2.255 3.950) 6.489 3.311 ( 4.627 0.313 1.787) 4.970 3.540 ( -2.256 -5.778 -4.884) 7.895 3.786 ( 12.696 1.492 -1.379) 12.857 3.862 ( 1.832 0.102 -1.518) 2.382 4.125 ( 0.015 4.858 3.272) 5.857 4.147 ( -8.859 2.038 2.004) 9.309 4.347 ( -4.999 -1.923 0.872) 5.427 4.819 ( -4.566 -9.630 -0.164) 10.658 5.113 ( 1.047 -4.746 -6.183) 7.865 6.378 ( 24.606 -6.775 2.000) 25.600 6.508 ( 6.423 -6.155 -2.897) 9.356 6.753 ( 18.128 -2.031 0.041) 18.242 7.222 ( -7.570 8.927 5.001) 12.728 8.027 ( -4.292 -5.578 -11.642) 13.604 8.505 ( -6.432 2.502 6.878) 9.744 10.373 ( -38.518 7.110 0.178) 39.169 10.995 ( -4.381 5.001 1.222) 6.760 14.620 ( 9.082 1.550 0.212) 9.216 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -0.705 -13.605 3.869) 14.162 2.215 ( 12.336 -16.311 6.119) 21.346 2.977 ( 3.023 1.473 -2.882) 4.429 3.144 ( 0.478 8.161 2.968) 8.697 3.260 ( 6.173 4.973 2.009) 8.177 3.490 ( 3.413 -6.819 -7.951) 11.017 3.837 ( -3.401 -10.595 8.528) 14.019 4.245 ( -5.008 -3.306 -1.035) 6.089 4.343 ( -4.627 -3.499 1.766) 6.063 4.688 ( -6.252 -1.381 -0.825) 6.456 4.924 ( 1.986 -1.589 -3.539) 4.359 5.164 ( 9.308 -6.590 -4.783) 12.367 5.339 ( -3.197 -1.305 -3.871) 5.188 5.963 ( 16.258 -7.749 -5.437) 18.813 6.217 ( 2.659 -12.342 -3.284) 13.045 7.451 ( -3.025 2.808 8.525) 9.471 8.136 ( -1.779 -9.816 -3.287) 10.503 8.928 ( -2.756 17.882 -9.537) 20.453 11.182 ( -2.700 6.479 9.828) 12.077 12.026 ( -31.646 3.086 0.308) 31.798 14.028 ( 19.576 3.593 0.503) 19.909 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 3.567 -3.567 1.740) 5.336 2.589 ( -8.607 8.607 -3.077) 12.555 2.980 ( 4.244 -4.244 6.828) 9.091 3.330 ( -0.083 0.083 0.986) 0.993 3.466 ( 1.747 -1.747 -7.241) 7.651 3.875 ( 1.139 -1.139 0.037) 1.611 3.963 ( 3.007 -3.007 7.801) 8.885 4.004 ( -8.946 8.946 0.039) 12.652 4.272 ( -1.201 1.201 0.412) 1.748 4.354 ( 9.207 -9.207 2.852) 13.329 4.554 ( 0.916 -0.916 -6.746) 6.869 5.068 ( 2.635 -2.635 -6.882) 7.826 6.473 ( 5.684 -5.684 -1.603) 8.197 6.571 ( 15.714 -15.714 0.239) 22.224 7.047 ( 14.184 -14.184 1.447) 20.111 7.215 ( -8.231 8.231 6.737) 13.450 7.824 ( 1.955 -1.955 -9.857) 10.238 8.521 ( -8.536 8.536 2.325) 12.293 10.012 ( -23.217 23.217 0.034) 32.833 11.001 ( -5.146 5.146 2.168) 7.594 14.732 ( 1.844 -1.844 0.231) 2.618 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 3.646 -9.297 11.126) 14.950 2.200 ( 15.273 -14.396 9.543) 23.056 3.024 ( 6.979 -9.226 -3.452) 12.072 3.168 ( -2.863 2.263 -2.609) 4.485 3.439 ( 7.674 0.228 0.446) 7.691 3.578 ( 2.757 -5.632 6.088) 8.740 3.687 ( 7.868 3.257 -3.157) 9.082 3.995 ( -7.176 -7.404 -0.421) 10.320 4.207 ( -2.866 -2.707 2.232) 4.530 4.558 ( -8.053 3.344 2.740) 9.140 4.908 ( -3.407 -0.428 -13.587) 14.014 4.986 ( 3.165 -6.664 -9.555) 12.072 5.572 ( 18.170 -6.461 -0.516) 19.292 6.033 ( 9.599 -12.313 -1.069) 15.649 6.118 ( 11.523 -10.449 -0.632) 15.568 7.323 ( -0.772 -7.187 1.650) 7.414 8.013 ( -3.064 1.662 -5.165) 6.232 9.222 ( -9.005 19.422 -4.724) 21.923 11.244 ( -5.924 7.836 12.308) 15.747 11.495 ( -28.890 11.212 0.228) 30.990 14.400 ( 13.242 -2.773 -0.883) 13.558 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 11.852 -11.852 20.295) 26.322 0.972 ( 18.424 -18.424 10.622) 28.137 1.604 ( 26.186 -26.186 21.713) 42.928 3.114 ( 0.699 -0.699 -1.766) 2.024 3.154 ( 3.268 -3.268 -5.166) 6.931 3.492 ( 3.406 -3.406 1.874) 5.169 3.879 ( 4.885 -4.885 -13.048) 14.764 4.189 ( -9.174 9.174 -3.985) 13.573 4.371 ( -2.391 2.391 -4.282) 5.457 4.546 ( 1.383 -1.383 3.951) 4.408 4.648 ( 6.005 -6.005 0.422) 8.503 5.045 ( -0.864 0.864 1.178) 1.697 5.357 ( 2.169 -2.169 -10.844) 11.269 5.472 ( 9.806 -9.806 -0.785) 13.890 5.631 ( 1.366 -1.366 0.434) 1.981 6.936 ( 17.128 -17.128 -30.468) 38.923 8.258 ( -1.753 1.753 -1.828) 3.080 10.287 ( -15.576 15.576 1.503) 22.079 11.383 ( -12.778 12.778 34.899) 39.300 12.309 ( -8.893 8.893 0.004) 12.577 13.905 ( 12.931 -12.931 -12.454) 22.125 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -24.991 -0.000 0.000) 24.991 1.042 ( -24.203 -0.000 0.000) 24.203 2.002 ( -44.339 -0.000 0.000) 44.339 3.101 ( 1.578 0.000 -0.000) 1.578 3.257 ( -3.473 -0.000 0.000) 3.473 3.326 ( 3.174 0.000 -0.000) 3.174 4.010 ( 14.917 0.000 -0.000) 14.917 4.332 ( -7.859 -0.000 0.000) 7.859 4.494 ( -0.037 -0.000 0.000) 0.037 4.573 ( -5.337 -0.000 0.000) 5.337 4.614 ( -4.321 -0.000 0.000) 4.321 4.971 ( -1.041 -0.000 0.000) 1.041 5.582 ( -9.684 -0.000 0.000) 9.684 5.605 ( 0.546 0.000 -0.000) 0.546 5.662 ( -15.096 -0.000 0.000) 15.096 7.308 ( 1.603 0.000 -0.000) 1.603 8.271 ( 5.678 0.000 -0.000) 5.678 10.256 ( 17.366 0.000 -0.000) 17.366 10.738 ( -0.549 -0.000 0.000) 0.549 12.467 ( 1.127 0.000 -0.000) 1.127 13.900 ( 1.404 0.000 -0.000) 1.404 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 19.815 0.000 13.661) 24.068 0.792 ( 18.320 0.000 20.979) 27.853 1.337 ( 34.347 0.000 30.336) 45.826 3.074 ( -0.608 -0.000 -5.050) 5.087 3.147 ( 4.460 0.000 -3.217) 5.499 3.395 ( -1.667 0.000 1.985) 2.592 3.866 ( 22.148 0.000 -17.879) 28.464 4.269 ( -12.715 -0.000 -4.127) 13.368 4.415 ( 1.182 -0.000 -3.796) 3.975 4.557 ( 3.030 0.000 3.106) 4.339 4.561 ( 1.828 0.000 3.555) 3.998 5.062 ( -8.352 -0.000 3.359) 9.002 5.335 ( 2.340 -0.000 -11.180) 11.422 5.365 ( 12.466 0.000 -0.357) 12.471 5.614 ( -0.282 -0.000 0.005) 0.282 6.675 ( 39.912 0.000 -38.534) 55.478 8.274 ( -1.676 -0.000 0.131) 1.681 10.472 ( -24.175 -0.000 6.944) 25.153 11.564 ( -28.822 0.000 36.881) 46.807 12.485 ( -0.643 -0.000 0.004) 0.643 13.667 ( 17.994 0.000 -17.760) 25.282 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 17.168 0.000 5.605) 18.060 2.076 ( 15.137 0.000 3.753) 15.596 2.934 ( -0.332 -0.000 -3.761) 3.776 3.133 ( -8.147 -0.000 0.283) 8.152 3.208 ( -8.659 -0.000 6.789) 11.003 3.456 ( 9.248 0.000 -8.425) 12.510 3.879 ( 13.139 0.000 10.293) 16.691 4.280 ( 3.293 0.000 0.177) 3.298 4.424 ( 1.058 -0.000 -2.241) 2.478 4.791 ( 3.144 -0.000 -3.994) 5.083 4.886 ( 4.961 0.000 1.965) 5.336 4.955 ( 0.799 -0.000 -1.669) 1.850 5.568 ( -1.075 -0.000 -0.176) 1.089 5.671 ( 11.541 -0.000 -13.921) 18.083 6.189 ( 13.120 0.000 -3.483) 13.575 7.483 ( -2.551 0.000 8.455) 8.832 8.154 ( 10.273 0.000 -3.188) 10.756 8.957 ( -18.235 -0.000 -9.738) 20.673 11.211 ( -6.950 0.000 10.234) 12.371 12.415 ( -1.160 -0.000 0.010) 1.160 13.765 ( -4.700 -0.000 0.848) 4.776 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -16.111 -0.000 -2.271) 16.270 2.473 ( -21.038 -0.000 3.379) 21.307 2.826 ( 14.000 0.000 -5.274) 14.961 2.953 ( 3.535 0.000 0.932) 3.655 2.964 ( 7.290 0.000 0.624) 7.317 3.696 ( -3.447 -0.000 2.691) 4.373 3.970 ( -1.888 -0.000 -1.568) 2.454 4.362 ( -9.641 -0.000 -3.564) 10.279 4.463 ( 0.454 0.000 0.958) 1.060 4.896 ( -4.015 -0.000 0.822) 4.098 4.945 ( 3.034 0.000 0.679) 3.109 4.952 ( -4.056 -0.000 -0.857) 4.145 5.550 ( 0.903 0.000 0.109) 0.910 6.033 ( 1.112 0.000 10.666) 10.724 6.461 ( -7.339 -0.000 -1.166) 7.431 7.264 ( 1.585 -0.000 -2.067) 2.605 8.136 ( -1.816 -0.000 -13.009) 13.135 9.049 ( 9.104 0.000 18.436) 20.561 10.977 ( -1.814 -0.000 -7.228) 7.452 12.396 ( 0.673 0.000 -0.004) 0.673 13.646 ( 3.823 0.000 -0.706) 3.887 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 15.316 5.771 7.170) 17.869 2.050 ( 16.223 15.047 5.736) 22.858 3.075 ( 12.174 7.192 -2.103) 14.295 3.208 ( -5.815 -1.970 -1.492) 6.318 3.284 ( 9.694 6.383 9.227) 14.827 3.574 ( -5.176 10.468 -0.556) 11.691 3.768 ( -1.778 4.791 -4.605) 6.878 4.038 ( 5.920 -8.202 -3.517) 10.709 4.183 ( 0.977 -6.944 1.136) 7.104 4.500 ( -2.691 -8.573 2.799) 9.411 5.081 ( 2.271 4.294 -6.713) 8.286 5.195 ( 6.261 0.862 -8.404) 10.515 5.575 ( 1.957 16.343 -0.269) 16.462 6.062 ( 15.208 8.753 -1.854) 17.645 6.127 ( 10.965 8.621 -0.310) 13.951 7.243 ( -0.828 -3.517 5.264) 6.385 8.079 ( -3.200 -2.844 -1.095) 4.419 9.435 ( -15.210 -8.428 -16.053) 23.666 10.958 ( -3.434 -3.174 16.328) 16.984 11.491 ( -11.445 -28.700 0.143) 30.898 14.413 ( 1.228 12.595 -0.439) 12.662 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 0.000 -4.398 0.000) 4.398 2.600 ( 0.000 -4.190 -0.000) 4.190 2.876 ( 0.000 3.157 0.000) 3.157 3.078 ( 0.000 13.002 0.000) 13.002 3.459 ( 0.000 19.642 0.000) 19.642 3.744 ( 0.000 -1.177 0.000) 1.177 3.799 ( 0.000 0.373 0.000) 0.373 4.121 ( 0.000 -8.875 0.000) 8.875 4.444 ( 0.000 -18.367 0.000) 18.367 4.466 ( 0.000 -6.602 -0.000) 6.602 4.969 ( 0.000 0.809 0.000) 0.809 5.248 ( 0.000 -2.246 0.000) 2.246 5.817 ( 0.000 28.554 0.000) 28.554 6.420 ( 0.000 13.579 0.000) 13.579 6.616 ( 0.000 4.523 0.000) 4.523 7.149 ( 0.000 -4.926 0.000) 4.926 8.409 ( -0.000 -5.806 -0.000) 5.806 8.442 ( 0.000 -4.047 0.000) 4.047 10.997 ( 0.000 -3.185 0.000) 3.185 11.146 ( 0.000 -41.861 0.000) 41.861 14.322 ( 0.000 17.363 0.000) 17.363 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 2.332 23.601 0.000) 23.716 1.682 ( 14.028 19.971 0.000) 24.405 2.908 ( 6.837 33.797 0.000) 34.482 3.096 ( 2.883 -1.286 -0.000) 3.157 3.264 ( -0.220 -5.630 -0.000) 5.634 3.345 ( 9.127 -5.611 -0.000) 10.714 3.770 ( 1.113 -6.152 -0.000) 6.252 4.265 ( -10.287 4.684 0.000) 11.303 4.374 ( -9.690 -0.434 0.000) 9.700 4.610 ( -4.639 1.737 0.000) 4.954 4.991 ( 17.254 7.987 -0.000) 19.013 5.063 ( 5.530 0.827 -0.000) 5.591 5.502 ( -4.143 -1.085 0.000) 4.283 5.948 ( 6.731 14.446 0.000) 15.937 6.009 ( 4.124 13.410 0.000) 14.030 7.248 ( -2.328 -2.201 0.000) 3.204 8.131 ( -1.481 -6.069 -0.000) 6.247 9.817 ( -5.934 -17.951 -0.000) 18.906 10.757 ( -0.178 1.490 0.000) 1.501 12.089 ( -27.881 -3.830 0.000) 28.143 14.091 ( 18.086 -2.886 -0.000) 18.315 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 10.961 3.193 2.400) 11.666 2.588 ( 11.496 9.162 4.125) 15.268 2.890 ( -10.774 -6.066 -2.498) 12.615 3.284 ( 3.018 3.830 -0.610) 4.914 3.578 ( 5.474 0.481 6.940) 8.852 3.701 ( -1.876 7.476 -4.452) 8.901 3.892 ( -1.526 -6.823 2.267) 7.350 3.957 ( 1.230 9.500 -2.872) 10.000 4.176 ( -4.568 -10.814 3.953) 12.387 4.274 ( 8.656 0.511 0.156) 8.673 5.082 ( -1.791 -2.734 -11.386) 11.846 5.268 ( 0.614 -0.001 -4.122) 4.168 6.141 ( 9.846 23.290 1.515) 25.331 6.443 ( 8.278 5.780 -1.684) 10.236 6.636 ( 11.594 15.407 0.146) 19.282 7.084 ( -3.267 -6.341 6.554) 9.687 7.960 ( -1.109 -4.430 4.554) 6.449 8.979 ( -12.146 -8.499 -14.462) 20.710 10.586 ( -14.532 -32.363 0.078) 35.476 10.866 ( -0.804 -2.144 7.917) 8.242 14.629 ( -0.081 7.578 0.284) 7.584 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -8.205 -0.611 -0.272) 8.232 2.641 ( 8.822 -6.307 0.959) 10.887 2.870 ( -6.291 4.906 -4.430) 9.125 3.296 ( 1.030 4.142 0.329) 4.281 3.624 ( -3.132 2.739 3.590) 5.495 3.792 ( 0.245 -2.329 -3.875) 4.528 3.870 ( -3.595 4.917 2.158) 6.462 4.017 ( 1.578 7.268 -6.875) 10.128 4.135 ( 2.988 -12.295 -0.157) 12.654 4.352 ( -0.309 -3.294 2.029) 3.881 4.887 ( -3.549 -4.235 6.505) 8.535 5.216 ( -2.147 0.630 4.127) 4.694 6.346 ( -7.017 26.490 -1.335) 27.436 6.556 ( -5.316 5.290 1.804) 7.714 6.757 ( -3.107 15.787 0.761) 16.107 7.120 ( 5.987 -5.768 -5.256) 9.835 8.153 ( -7.905 -7.204 -5.245) 11.912 8.481 ( 9.677 -4.736 10.739) 15.212 10.369 ( 7.074 -38.407 -0.166) 39.053 10.950 ( 2.250 -3.772 -3.562) 5.655 14.615 ( 1.385 9.153 -0.304) 9.262 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 0.249 18.568 0.000) 18.569 2.331 ( 11.984 15.873 0.000) 19.889 3.001 ( -2.894 -13.091 -0.000) 13.407 3.192 ( 5.381 1.390 -0.000) 5.557 3.451 ( 12.879 -5.479 -0.000) 13.996 3.525 ( 1.436 15.545 0.000) 15.611 3.799 ( 4.398 -0.831 -0.000) 4.476 4.152 ( -9.959 0.632 0.000) 9.979 4.237 ( -3.360 6.655 0.000) 7.455 4.425 ( -11.986 -1.862 0.000) 12.130 5.170 ( 3.600 -0.379 -0.000) 3.620 5.369 ( -3.990 -0.326 0.000) 4.003 5.605 ( 25.380 5.370 -0.000) 25.942 6.341 ( 4.930 9.315 0.000) 10.539 6.403 ( 10.172 12.137 0.000) 15.836 7.126 ( -5.022 -2.020 0.000) 5.413 7.983 ( -2.930 -3.561 -0.000) 4.611 9.331 ( -8.362 -14.518 -0.000) 16.754 10.789 ( -0.719 2.423 0.000) 2.527 11.297 ( -36.398 -7.504 0.000) 37.163 14.392 ( 15.481 -2.476 -0.000) 15.678 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 5.015 -0.756 1.481) 5.283 2.585 ( -7.861 -4.278 -3.157) 9.490 2.882 ( 5.444 2.911 2.479) 6.652 3.377 ( 0.714 1.256 -4.034) 4.285 3.587 ( -5.898 -12.203 -0.064) 13.553 3.664 ( 2.272 0.568 6.507) 6.916 3.743 ( 1.426 -1.948 6.460) 6.896 4.027 ( 1.437 3.555 -5.113) 6.391 4.264 ( 2.387 11.707 3.596) 12.477 4.399 ( 1.320 -0.163 -4.386) 4.583 4.964 ( -2.321 -3.261 -9.145) 9.983 5.226 ( -2.214 -2.185 2.347) 3.897 6.659 ( 2.982 4.678 -1.197) 5.676 6.837 ( 10.182 18.737 0.566) 21.332 6.875 ( 0.501 -3.499 2.048) 4.085 7.150 ( 2.007 16.773 1.351) 16.946 7.864 ( 2.630 -5.926 6.778) 9.380 8.588 ( -9.682 -8.246 -10.257) 16.338 9.656 ( -11.347 -30.268 0.002) 32.325 10.823 ( 0.370 -1.844 2.859) 3.422 14.733 ( -0.202 3.258 0.150) 3.267 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -4.215 4.215 -2.553) 6.484 2.665 ( 8.111 -8.111 4.562) 12.345 2.850 ( -6.020 6.020 -6.257) 10.566 3.321 ( -0.680 0.680 0.252) 0.994 3.609 ( 1.554 -1.554 7.176) 7.505 3.775 ( -2.667 2.667 -8.503) 9.302 3.856 ( -0.630 0.630 -5.189) 5.265 4.004 ( 6.411 -6.411 0.155) 9.068 4.268 ( 0.085 -0.085 2.060) 2.063 4.279 ( -8.356 8.356 -4.814) 12.760 4.765 ( 0.939 -0.939 13.321) 13.387 5.194 ( -1.536 1.536 5.577) 5.985 6.514 ( -5.847 5.847 2.593) 8.666 6.562 ( -15.893 15.893 -0.676) 22.486 7.009 ( -14.212 14.212 -2.381) 20.239 7.079 ( 6.566 -6.566 -7.096) 11.686 7.945 ( 1.086 -1.086 0.267) 1.559 8.561 ( 8.719 -8.719 8.602) 15.035 10.011 ( 23.210 -23.210 -0.048) 32.825 10.934 ( 3.518 -3.518 -4.804) 6.915 14.727 ( -1.881 1.881 -0.345) 2.683 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -3.015 10.912 0.000) 11.321 2.681 ( -2.599 -11.332 -0.000) 11.626 2.771 ( 5.473 9.443 0.000) 10.914 3.355 ( 5.444 2.228 -0.000) 5.882 3.580 ( -0.804 1.685 0.000) 1.867 3.749 ( 10.413 0.478 -0.000) 10.424 3.764 ( -3.536 -1.754 0.000) 3.947 4.013 ( -14.322 -2.518 0.000) 14.541 4.114 ( 1.733 2.935 0.000) 3.408 4.415 ( 1.410 3.790 0.000) 4.043 5.177 ( -0.359 -2.168 -0.000) 2.198 5.209 ( -4.461 -5.880 -0.000) 7.381 6.319 ( 28.157 8.811 -0.000) 29.503 6.568 ( 4.670 2.733 -0.000) 5.411 6.816 ( 14.279 2.853 -0.000) 14.561 6.990 ( -6.787 1.584 0.000) 6.970 7.881 ( -3.694 0.606 0.000) 3.743 8.892 ( -9.376 -10.897 -0.000) 14.376 10.366 ( -38.254 -6.929 0.000) 38.876 10.821 ( -1.665 2.906 0.000) 3.349 14.608 ( 9.269 -1.101 -0.000) 9.334 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 2.062 -2.685 3.389) 4.791 2.412 ( -3.742 -0.686 -3.471) 5.149 2.952 ( 2.117 -2.692 0.230) 3.432 3.266 ( -2.247 -5.000 1.697) 5.739 3.421 ( 1.371 -0.788 -6.108) 6.310 3.732 ( 2.133 1.174 8.469) 8.812 3.767 ( 2.127 -1.402 8.577) 8.948 4.120 ( -0.617 3.064 -10.715) 11.162 4.338 ( -2.035 -0.782 -12.212) 12.405 4.543 ( 2.749 6.332 9.494) 11.738 4.876 ( -4.407 1.397 -4.744) 6.624 5.127 ( -1.479 -2.235 5.792) 6.382 6.703 ( -2.656 1.113 1.849) 3.422 6.823 ( 3.814 -2.645 -2.114) 5.100 7.346 ( -2.683 11.993 0.808) 12.316 7.503 ( 4.094 16.903 -0.018) 17.391 7.814 ( 2.538 -7.237 4.054) 8.675 8.261 ( -5.050 -6.585 -5.110) 9.746 9.002 ( 0.005 -18.985 -0.016) 18.985 10.803 ( 1.061 -1.588 0.553) 1.988 14.769 ( 0.103 0.637 -0.008) 0.645 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -5.283 3.709 0.000) 6.455 2.460 ( -1.165 -6.589 -0.000) 6.691 2.973 ( 0.621 5.084 0.000) 5.122 3.433 ( -9.697 -4.840 0.000) 10.838 3.465 ( 3.760 -0.384 -0.000) 3.780 3.680 ( -7.552 5.421 0.000) 9.296 3.722 ( -2.552 3.644 0.000) 4.448 4.172 ( 13.841 3.004 -0.000) 14.164 4.220 ( 4.016 0.315 -0.000) 4.028 4.443 ( 1.811 -2.614 -0.000) 3.180 4.969 ( -3.516 -8.965 -0.000) 9.630 5.090 ( -2.439 -2.492 -0.000) 3.487 6.637 ( 3.301 -3.086 -0.000) 4.519 6.942 ( -6.330 6.425 0.000) 9.020 7.046 ( 26.330 1.260 -0.000) 26.361 7.082 ( 13.663 0.015 -0.000) 13.663 7.857 ( -3.394 2.838 0.000) 4.424 8.499 ( -9.439 -7.864 0.000) 12.286 9.543 ( -32.776 0.089 0.000) 32.777 10.838 ( -2.567 3.032 0.000) 3.973 14.730 ( 3.646 0.279 -0.000) 3.657 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -2.752 -11.824 -3.352) 12.594 2.726 ( -0.551 12.770 2.497) 13.023 2.776 ( 3.719 11.650 -0.058) 12.229 2.849 ( 8.419 -9.610 2.304) 12.982 3.094 ( 11.473 2.231 -0.313) 11.692 3.778 ( 0.690 3.209 -0.468) 3.316 3.806 ( -3.124 -8.387 0.021) 8.949 4.326 ( -8.764 -0.648 1.137) 8.861 4.539 ( -4.884 5.030 -5.751) 9.068 4.775 ( -11.964 2.408 1.256) 12.269 4.931 ( 5.044 -3.998 2.142) 6.783 5.249 ( 9.275 -1.245 -2.573) 9.705 5.433 ( 1.954 -0.993 3.970) 4.535 6.139 ( 14.998 -4.672 2.893) 15.973 6.513 ( 1.449 -3.567 -4.467) 5.897 7.281 ( -3.109 6.528 4.690) 8.618 8.151 ( -1.713 1.616 -15.893) 16.067 8.842 ( -3.700 -8.000 13.963) 16.512 11.026 ( -1.739 4.538 -2.080) 5.287 11.954 ( -35.039 0.220 0.028) 35.040 13.909 ( 21.541 0.669 0.026) 21.551 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -4.786 4.786 0.000) 6.769 2.371 ( 3.231 -3.231 -0.000) 4.569 3.025 ( -3.685 3.685 0.000) 5.211 3.255 ( -2.753 2.753 0.000) 3.893 3.505 ( 2.174 -2.174 -0.000) 3.074 3.682 ( -4.799 4.799 0.000) 6.786 3.743 ( -3.337 3.337 0.000) 4.719 4.267 ( 2.270 -2.270 -0.000) 3.210 4.316 ( 4.601 -4.601 -0.000) 6.506 4.525 ( -0.610 0.610 0.000) 0.862 4.770 ( 8.086 -8.086 -0.000) 11.435 5.029 ( -0.285 0.285 0.000) 0.403 6.631 ( 2.863 -2.863 -0.000) 4.048 6.950 ( -6.135 6.135 0.000) 8.677 7.151 ( 12.147 -12.147 -0.000) 17.178 7.544 ( 8.876 -8.876 -0.000) 12.553 7.758 ( -1.393 1.393 0.000) 1.971 8.303 ( -4.214 4.214 0.000) 5.959 9.171 ( -16.461 16.461 0.000) 23.279 10.842 ( -2.987 2.987 0.000) 4.224 14.770 ( 0.241 -0.241 -0.000) 0.341 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -0.732 -8.350 -0.975) 8.438 2.788 ( -0.168 1.484 3.678) 3.970 2.858 ( 0.664 -0.278 2.869) 2.958 3.166 ( 8.918 4.081 2.672) 10.165 3.422 ( 17.462 1.699 -5.072) 18.263 3.574 ( -0.984 -9.025 -3.086) 9.588 3.848 ( -0.294 2.056 -0.606) 2.164 4.165 ( -5.079 0.145 4.140) 6.554 4.396 ( -9.071 -1.269 -1.359) 9.260 4.538 ( -14.303 2.278 1.803) 14.596 4.887 ( -1.043 -7.773 0.688) 7.873 5.096 ( -0.871 -6.853 -6.781) 9.681 5.825 ( 26.521 -3.350 2.555) 26.854 6.378 ( 14.143 -3.764 -0.469) 14.643 6.435 ( 6.720 -8.817 -3.774) 11.710 7.366 ( -6.170 9.812 6.773) 13.425 8.102 ( -3.006 -4.737 -14.839) 15.864 8.628 ( -5.376 0.383 8.596) 10.146 11.080 ( -4.115 6.135 1.514) 7.541 11.193 ( -40.412 4.184 0.203) 40.628 14.357 ( 16.701 2.635 0.287) 16.910 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 2.092 -4.327 2.299) 5.328 2.788 ( -9.515 7.809 -1.149) 12.363 2.855 ( 7.280 -6.685 7.609) 12.473 3.297 ( 3.686 -3.242 0.457) 4.930 3.423 ( 2.563 -4.841 -8.138) 9.809 3.812 ( 12.006 1.689 0.224) 12.126 3.846 ( 1.790 -1.827 2.834) 3.818 4.127 ( 3.049 -3.491 5.011) 6.826 4.256 ( -8.812 6.258 1.677) 10.937 4.337 ( -6.240 0.692 -0.401) 6.291 4.614 ( -4.323 -8.561 -5.952) 11.288 5.011 ( 2.995 -5.068 -7.331) 9.401 6.191 ( 21.314 -11.314 0.776) 24.143 6.355 ( 6.073 -8.127 -1.965) 10.334 6.668 ( 20.226 -7.518 0.698) 21.589 7.385 ( -7.820 5.498 8.216) 12.605 7.841 ( -2.619 -8.752 -12.089) 15.153 8.686 ( -7.257 13.077 2.303) 15.132 10.590 ( -32.642 14.338 0.112) 35.652 11.114 ( -5.790 6.639 3.202) 9.373 14.641 ( 7.657 -0.204 0.202) 7.662 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 1.469 -12.210 13.234) 18.066 1.874 ( 14.807 -16.698 8.558) 23.902 2.930 ( 1.526 -9.704 -3.914) 10.574 3.127 ( 5.887 -10.399 -3.333) 12.406 3.325 ( 3.679 5.178 2.738) 6.917 3.447 ( 5.401 -2.391 6.085) 8.480 3.668 ( -1.735 1.741 2.288) 3.358 4.150 ( -6.611 -7.167 -2.989) 10.198 4.303 ( -6.454 -1.259 -1.842) 6.829 4.677 ( -3.546 0.006 0.190) 3.551 4.864 ( 4.747 -4.280 -3.379) 7.230 5.016 ( 1.562 -6.839 -8.536) 11.049 5.295 ( 2.866 -3.211 -6.775) 8.026 5.793 ( 12.867 -7.744 -2.428) 15.213 5.960 ( 4.681 -12.681 -2.381) 13.725 7.329 ( -0.030 -14.748 -2.130) 14.901 8.070 ( -2.135 3.286 -2.733) 4.777 9.360 ( -4.504 24.051 -3.727) 24.752 11.348 ( -3.918 9.776 13.831) 17.385 12.096 ( -27.645 3.720 0.237) 27.895 14.063 ( 18.135 -0.916 -1.487) 18.219 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 7.146 -7.146 17.330) 20.062 1.893 ( 16.059 -16.059 11.282) 25.359 2.736 ( 15.323 -15.323 0.014) 21.670 3.175 ( 2.610 -2.610 -6.873) 7.802 3.322 ( 7.728 -7.728 12.044) 16.263 3.626 ( -3.288 3.288 -2.148) 5.122 3.772 ( -0.981 0.981 -2.053) 2.478 3.831 ( 1.326 -1.326 -4.658) 5.021 4.200 ( -1.876 1.876 -0.354) 2.676 4.623 ( -2.774 2.774 3.582) 5.312 4.863 ( 5.291 -5.291 -7.124) 10.331 4.910 ( -0.734 0.734 -13.222) 13.263 5.403 ( 9.988 -9.988 -4.391) 14.792 5.811 ( 8.957 -8.957 0.381) 12.673 5.900 ( 10.300 -10.300 -0.226) 14.568 7.126 ( 10.704 -10.704 -10.024) 18.155 8.095 ( -4.967 4.967 -0.968) 7.090 9.607 ( -17.316 17.316 0.131) 24.489 11.419 ( -8.836 8.836 15.149) 19.637 11.778 ( -16.841 16.841 0.014) 23.816 14.264 ( 10.876 -10.876 -3.409) 15.755 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -25.754 -0.000 0.000) 25.754 1.516 ( -22.068 -0.000 0.000) 22.068 2.841 ( -37.659 -0.000 0.000) 37.659 3.063 ( 2.150 0.000 -0.000) 2.150 3.243 ( 4.901 0.000 -0.000) 4.901 3.264 ( 4.385 0.000 -0.000) 4.385 3.761 ( 7.856 0.000 -0.000) 7.856 4.429 ( -1.093 -0.000 0.000) 1.093 4.493 ( 0.134 0.000 -0.000) 0.134 4.697 ( -6.543 -0.000 0.000) 6.543 4.705 ( -4.549 -0.000 0.000) 4.549 4.988 ( -0.480 -0.000 0.000) 0.480 5.591 ( 0.825 0.000 -0.000) 0.825 5.847 ( -14.936 -0.000 0.000) 14.936 5.967 ( -14.446 -0.000 0.000) 14.446 7.272 ( 1.872 0.000 -0.000) 1.872 8.145 ( 6.148 0.000 -0.000) 6.148 9.879 ( 18.652 0.000 -0.000) 18.652 10.759 ( -1.608 -0.000 0.000) 1.608 12.441 ( 1.319 0.000 -0.000) 1.319 13.843 ( 4.187 0.000 -0.000) 4.187 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 0.000 21.950) 21.950 0.430 ( 0.000 0.000 21.950) 21.950 0.986 ( 0.000 0.000 50.957) 50.957 3.081 ( -0.000 -0.000 -5.270) 5.270 3.081 ( -0.000 -0.000 -5.270) 5.270 3.412 ( 0.000 0.000 2.093) 2.093 3.412 ( 0.000 0.000 2.093) 2.093 4.402 ( -0.000 -0.000 -3.470) 3.470 4.402 ( -0.000 -0.000 -3.470) 3.470 4.544 ( 0.000 0.000 3.262) 3.262 4.544 ( 0.000 0.000 3.262) 3.262 5.211 ( -0.000 -0.000 -0.154) 0.154 5.274 ( -0.000 -0.000 -13.755) 13.755 5.572 ( -0.000 -0.000 -7.550) 7.550 5.617 ( 0.000 0.000 0.018) 0.018 5.617 ( 0.000 0.000 0.018) 0.018 8.289 ( 0.000 0.000 3.500) 3.500 10.777 ( 0.000 0.000 11.207) 11.207 12.492 ( 0.000 0.000 0.004) 0.004 12.492 ( 0.000 0.000 0.004) 0.004 12.989 ( -0.000 -0.000 -7.014) 7.014 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 18.729 0.000 7.922) 20.335 1.785 ( 13.122 0.000 14.037) 19.215 2.941 ( -0.338 -0.000 -5.363) 5.373 3.032 ( 24.121 0.000 -1.184) 24.150 3.278 ( -6.012 -0.000 1.214) 6.133 3.401 ( 3.293 0.000 7.518) 8.208 3.690 ( -2.710 0.000 4.680) 5.408 4.223 ( 5.570 0.000 -5.467) 7.805 4.399 ( 1.338 -0.000 -3.007) 3.292 4.734 ( 2.129 -0.000 -2.352) 3.173 4.780 ( 5.157 0.000 2.581) 5.767 4.925 ( 1.790 -0.000 -5.194) 5.494 5.395 ( 13.984 -0.000 -15.073) 20.561 5.589 ( -0.914 -0.000 -0.114) 0.921 5.912 ( 13.888 0.000 -2.634) 14.135 7.329 ( 17.590 0.000 -3.434) 17.922 8.092 ( -3.963 -0.000 -1.716) 4.319 9.406 ( -25.591 -0.000 -3.420) 25.819 11.390 ( -10.644 0.000 14.333) 17.853 12.441 ( -1.318 -0.000 0.010) 1.318 13.819 ( 0.301 -0.000 -1.518) 1.548 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 12.766 0.000 -5.731) 13.994 2.608 ( -6.897 -0.000 -0.288) 6.903 2.786 ( 4.415 0.000 0.894) 4.505 2.870 ( -17.335 -0.000 7.670) 18.956 2.919 ( 1.694 0.000 -0.631) 1.808 3.770 ( -3.030 -0.000 -0.510) 3.073 3.841 ( 9.389 0.000 -0.076) 9.389 4.448 ( 1.013 0.000 0.051) 1.015 4.594 ( -8.681 -0.000 -7.469) 11.452 4.848 ( 6.620 0.000 2.148) 6.960 4.973 ( -3.110 -0.000 3.190) 4.455 5.005 ( -0.945 -0.000 -0.030) 0.945 5.538 ( 0.159 0.000 0.004) 0.159 5.928 ( 8.275 0.000 4.333) 9.341 6.499 ( 3.596 -0.000 -4.469) 5.736 7.313 ( -6.632 -0.000 5.134) 8.387 8.169 ( -1.483 -0.000 -16.521) 16.588 8.880 ( 8.130 0.000 14.371) 16.511 11.044 ( -4.755 -0.000 -2.220) 5.248 12.389 ( -0.005 -0.000 0.000) 0.005 13.614 ( -0.952 -0.000 0.044) 0.953 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 9.312 9.312 5.056) 14.107 2.336 ( 13.109 13.109 5.264) 19.272 3.090 ( -8.299 -8.299 -2.622) 12.026 3.204 ( 4.943 4.943 -1.421) 7.134 3.443 ( 7.671 7.671 8.737) 13.929 3.716 ( 2.336 2.336 -5.455) 6.377 3.910 ( 5.439 5.439 0.428) 7.703 3.919 ( -2.328 -2.328 -4.271) 5.393 4.112 ( 2.370 2.370 3.506) 4.850 4.319 ( -8.366 -8.366 3.110) 12.234 5.110 ( -0.678 -0.678 -10.033) 10.079 5.233 ( 2.507 2.507 -8.005) 8.755 5.908 ( 13.853 13.853 0.928) 19.613 6.254 ( 9.907 9.907 -2.334) 14.204 6.354 ( 13.726 13.726 2.544) 19.577 7.162 ( -4.153 -4.153 6.342) 8.643 8.012 ( -3.394 -3.394 0.746) 4.858 9.228 ( -11.575 -11.575 -15.132) 22.292 10.900 ( -2.395 -2.395 12.071) 12.537 10.964 ( -22.401 -22.401 0.027) 31.679 14.587 ( 4.780 4.780 0.049) 6.759 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -0.000 -2.760 0.000) 2.760 2.506 ( 0.000 -4.941 0.000) 4.941 2.939 ( 0.000 2.857 0.000) 2.857 3.278 ( 0.000 5.925 0.000) 5.925 3.674 ( 0.000 3.282 0.000) 3.282 3.767 ( 0.000 -6.216 0.000) 6.216 3.958 ( 0.000 -6.070 -0.000) 6.070 3.959 ( -0.000 19.865 0.000) 19.865 4.106 ( 0.000 -11.995 0.000) 11.995 4.348 ( 0.000 -4.824 -0.000) 4.824 4.929 ( 0.000 -3.695 0.000) 3.695 5.238 ( 0.000 0.072 0.000) 0.072 6.429 ( 0.000 30.211 0.000) 30.211 6.599 ( 0.000 4.781 0.000) 4.781 6.806 ( 0.000 13.165 0.000) 13.165 7.035 ( 0.000 -5.773 0.000) 5.773 8.267 ( -0.000 -8.033 -0.000) 8.033 8.355 ( 0.000 -4.306 0.000) 4.306 10.297 ( 0.000 -40.191 0.000) 40.191 10.927 ( 0.000 -3.560 0.000) 3.560 14.598 ( 0.000 9.704 0.000) 9.704 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -1.450 23.286 0.000) 23.331 2.077 ( 11.530 18.474 0.000) 21.777 3.034 ( -0.056 -10.278 -0.000) 10.278 3.091 ( 3.558 -4.299 -0.000) 5.581 3.210 ( 8.412 -6.566 -0.000) 10.671 3.527 ( -0.250 24.920 0.000) 24.921 3.724 ( 2.505 0.220 -0.000) 2.515 4.319 ( -4.667 0.699 0.000) 4.719 4.366 ( -9.836 -0.354 0.000) 9.842 4.641 ( -8.597 1.923 0.000) 8.809 5.066 ( 5.981 -0.671 -0.000) 6.019 5.131 ( 19.880 5.541 -0.000) 20.638 5.482 ( -6.507 -0.639 0.000) 6.538 6.213 ( 8.243 9.558 0.000) 12.622 6.265 ( 2.436 11.183 0.000) 11.446 7.208 ( -2.905 -1.303 0.000) 3.183 8.027 ( -1.381 -3.698 -0.000) 3.947 9.470 ( -4.957 -15.370 -0.000) 16.149 10.802 ( -0.494 3.003 0.000) 3.044 12.018 ( -31.971 -3.043 0.000) 32.115 14.012 ( 20.135 -4.429 -0.000) 20.617 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 4.903 4.903 1.903) 7.190 2.744 ( -4.512 -4.512 -2.037) 6.698 2.757 ( 3.941 3.941 2.141) 5.970 3.345 ( 2.208 2.208 -2.278) 3.865 3.609 ( 2.472 2.472 8.102) 8.824 3.724 ( -5.793 -5.793 -4.565) 9.379 3.767 ( -3.148 -3.148 3.460) 5.638 4.015 ( -1.518 -1.518 -1.115) 2.419 4.182 ( 6.825 6.825 5.012) 10.876 4.324 ( 4.302 4.302 -2.765) 6.683 5.018 ( -3.076 -3.076 -12.283) 13.030 5.260 ( -1.021 -1.021 -0.845) 1.673 6.548 ( 16.401 16.401 0.736) 23.206 6.563 ( 5.866 5.866 -2.233) 8.590 6.957 ( -5.237 -5.237 5.201) 9.050 6.964 ( 14.379 14.379 2.087) 20.442 7.875 ( -3.248 -3.248 4.971) 6.769 8.791 ( -9.799 -9.799 -12.169) 18.442 10.011 ( -23.204 -23.204 0.034) 32.816 10.832 ( -1.133 -1.133 5.239) 5.479 14.721 ( 1.945 1.945 0.256) 2.762 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -4.921 0.613 -2.056) 5.368 2.511 ( 6.826 -6.016 4.062) 9.964 2.946 ( -3.311 2.425 -3.972) 5.712 3.325 ( 0.001 -0.509 1.274) 1.371 3.557 ( 2.694 -9.039 2.651) 9.797 3.792 ( 1.161 4.113 -5.728) 7.147 3.885 ( -2.526 1.029 -5.292) 5.954 3.955 ( -0.335 -4.517 1.048) 4.650 4.234 ( 1.768 0.142 3.205) 3.663 4.389 ( -1.557 12.157 -1.787) 12.386 4.803 ( -3.641 -3.455 7.128) 8.718 5.217 ( -0.761 -0.562 3.099) 3.240 6.621 ( -4.559 4.370 2.516) 6.798 6.849 ( -11.797 18.612 -0.467) 22.040 6.941 ( 4.977 -3.649 -4.714) 7.766 7.177 ( -0.505 17.033 -1.309) 17.090 7.993 ( -5.488 -8.166 -3.773) 10.538 8.381 ( 8.306 -5.105 8.139) 12.700 9.657 ( 11.392 -30.307 -0.056) 32.378 10.878 ( 1.912 -3.118 -2.448) 4.401 14.736 ( 0.364 3.181 -0.219) 3.209 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -4.929 16.068 0.000) 16.807 2.631 ( 8.397 13.158 0.000) 15.609 2.724 ( -1.660 -13.315 -0.000) 13.418 3.224 ( 7.438 1.527 -0.000) 7.593 3.341 ( 17.217 -4.893 -0.000) 17.899 3.739 ( -5.918 4.776 0.000) 7.604 3.781 ( 1.598 -0.664 -0.000) 1.730 4.175 ( -7.346 1.359 0.000) 7.471 4.343 ( -8.438 3.040 0.000) 8.969 4.417 ( -7.898 1.833 0.000) 8.107 5.143 ( 3.784 -2.323 -0.000) 4.440 5.300 ( -4.224 -5.138 -0.000) 6.651 5.749 ( 25.930 7.096 -0.000) 26.883 6.486 ( 3.200 4.104 0.000) 5.204 6.540 ( 12.915 1.302 -0.000) 12.980 7.122 ( -5.821 2.344 0.000) 6.275 7.945 ( -2.502 -0.387 0.000) 2.531 9.070 ( -7.790 -11.051 -0.000) 13.521 10.855 ( -1.595 4.050 0.000) 4.352 11.182 ( -40.520 -3.731 0.000) 40.691 14.339 ( 17.040 -2.100 -0.000) 17.169 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.425 0.425 2.523) 2.594 2.495 ( -4.324 -4.324 -3.854) 7.228 2.922 ( 1.243 1.243 1.769) 2.494 3.366 ( -7.731 -7.731 0.914) 10.972 3.398 ( 0.764 0.764 -5.845) 5.944 3.694 ( 1.534 1.534 8.129) 8.414 3.732 ( 1.082 1.082 8.781) 8.914 4.097 ( 2.628 2.628 -9.374) 10.084 4.375 ( -1.237 -1.237 -10.620) 10.763 4.461 ( 6.008 6.008 9.140) 12.479 4.921 ( -1.197 -1.197 -7.215) 7.411 5.173 ( -2.724 -2.724 4.250) 5.736 6.742 ( 2.908 2.908 -2.082) 4.610 6.776 ( -3.250 -3.250 2.795) 5.379 7.180 ( 13.643 13.643 -0.358) 19.297 7.455 ( 9.089 9.089 1.722) 12.969 7.762 ( -2.021 -2.021 4.947) 5.713 8.416 ( -8.585 -8.585 -7.534) 14.289 9.170 ( -16.421 -16.421 0.008) 23.223 10.798 ( -0.559 -0.559 1.590) 1.776 14.765 ( 0.465 0.465 0.077) 0.662 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -3.386 -2.300 0.000) 4.093 2.516 ( -4.904 1.015 0.000) 5.008 2.928 ( 3.430 5.737 0.000) 6.684 3.373 ( 5.295 -0.570 -0.000) 5.325 3.566 ( -1.605 -2.818 -0.000) 3.243 3.762 ( 12.664 0.377 -0.000) 12.670 3.772 ( -1.901 2.354 0.000) 3.026 4.026 ( -14.135 3.804 0.000) 14.638 4.159 ( 1.128 1.628 0.000) 1.981 4.427 ( -0.192 -2.155 -0.000) 2.164 5.061 ( -5.062 -8.803 -0.000) 10.155 5.118 ( 0.105 -3.655 -0.000) 3.657 6.454 ( 30.235 3.165 -0.000) 30.400 6.561 ( 3.787 -2.958 -0.000) 4.805 6.797 ( 14.433 -2.880 -0.000) 14.717 7.088 ( -7.586 7.630 0.000) 10.759 7.914 ( -2.257 1.817 0.000) 2.897 8.692 ( -9.216 -8.644 0.000) 12.635 10.299 ( -40.180 0.255 0.000) 40.181 10.896 ( -3.016 4.500 0.000) 5.417 14.598 ( 9.701 0.413 -0.000) 9.710 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -0.000 -0.000 3.917) 3.917 2.406 ( -0.000 -0.000 -3.915) 3.915 2.913 ( -0.000 -0.000 0.000) 0.000 3.217 ( -0.000 -0.000 2.866) 2.866 3.417 ( -0.000 -0.000 -7.254) 7.254 3.744 ( -0.000 -0.000 8.094) 8.094 3.754 ( -0.000 -0.000 9.770) 9.770 4.155 ( -0.000 -0.000 -11.012) 11.012 4.327 ( -0.000 -0.000 -13.772) 13.772 4.598 ( -0.000 -0.000 10.386) 10.386 4.906 ( -0.000 -0.000 -4.671) 4.671 5.100 ( -0.000 -0.000 6.226) 6.226 6.708 ( -0.000 -0.000 1.864) 1.864 6.802 ( -0.000 -0.000 -2.013) 2.013 7.523 ( -0.000 -0.000 2.665) 2.665 7.656 ( 0.000 0.000 1.558) 1.558 7.725 ( -0.000 -0.000 -1.324) 1.324 8.176 ( -0.000 -0.000 -3.333) 3.333 8.804 ( -0.000 -0.000 -0.000) 0.000 10.786 ( -0.000 -0.000 0.452) 0.452 14.773 ( -0.000 -0.000 -0.008) 0.008 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 2.390 -3.950 -0.000) 4.616 2.424 ( -8.799 4.130 0.000) 9.720 3.058 ( 0.895 2.787 0.000) 2.927 3.360 ( -6.706 -2.197 0.000) 7.056 3.439 ( 4.136 -2.102 -0.000) 4.640 3.804 ( -2.406 3.817 0.000) 4.512 3.815 ( -8.135 7.878 0.000) 11.325 4.188 ( 9.342 -2.557 -0.000) 9.686 4.217 ( 2.261 -0.377 -0.000) 2.292 4.406 ( 8.105 0.545 -0.000) 8.124 4.741 ( -3.943 -13.214 -0.000) 13.790 5.038 ( -0.325 -2.557 -0.000) 2.577 6.560 ( 4.101 -4.400 -0.000) 6.015 6.856 ( 17.332 -12.098 -0.000) 21.137 7.099 ( -8.316 8.811 0.000) 12.115 7.183 ( 22.056 1.432 -0.000) 22.103 7.835 ( -3.896 -5.905 -0.000) 7.074 8.429 ( -7.238 2.284 0.000) 7.590 9.659 ( -30.453 11.342 0.000) 32.496 10.915 ( -4.092 4.524 0.000) 6.100 14.742 ( 3.082 0.571 -0.000) 3.135 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.754 -9.389 -2.124) 9.784 2.609 ( 11.505 -12.570 3.886) 17.478 2.905 ( 0.014 2.961 -0.321) 2.978 2.993 ( 6.197 10.570 0.692) 12.272 3.197 ( 4.270 7.120 3.780) 9.123 3.584 ( -0.082 -12.117 -2.355) 12.344 3.867 ( -1.268 4.433 -2.369) 5.184 4.304 ( -7.940 -1.518 1.196) 8.171 4.564 ( -8.088 -2.222 -2.818) 8.849 4.737 ( 0.662 -6.547 4.815) 8.154 4.888 ( -3.316 -0.110 -1.659) 3.710 5.183 ( -1.473 -5.238 -4.333) 6.955 5.389 ( 8.815 -3.319 2.758) 9.815 6.027 ( 17.960 -5.995 -1.296) 18.979 6.369 ( 1.846 -9.453 -4.196) 10.506 7.464 ( -3.325 10.137 7.983) 13.324 8.150 ( -1.671 -4.240 -16.800) 17.407 8.716 ( -3.054 -1.115 9.487) 10.029 11.145 ( -2.303 7.123 1.624) 7.660 11.978 ( -33.979 2.037 0.164) 34.040 13.959 ( 20.688 3.772 0.447) 21.034 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 0.198 -4.880 2.876) 5.668 2.629 ( 13.339 -10.888 7.393) 18.739 2.966 ( -3.590 5.179 -0.345) 6.311 3.219 ( 1.578 -0.396 1.538) 2.238 3.350 ( 4.859 -8.592 -5.323) 11.215 3.515 ( 12.905 4.906 -4.585) 14.547 3.849 ( -1.934 -2.612 1.667) 3.653 4.149 ( -4.312 -2.412 5.526) 7.412 4.373 ( -4.257 -1.298 1.678) 4.756 4.553 ( -8.979 -0.945 3.607) 9.723 4.727 ( -8.436 -6.250 -7.181) 12.720 4.951 ( 2.168 -7.007 -8.511) 11.235 5.717 ( 23.715 -6.845 1.077) 24.707 6.235 ( 6.507 -10.313 -2.157) 12.384 6.274 ( 17.231 -6.759 -1.127) 18.543 7.521 ( -5.339 1.329 8.234) 9.903 7.906 ( -3.407 -8.784 -12.406) 15.578 8.813 ( -5.100 16.087 2.512) 17.062 11.227 ( -5.971 8.218 4.010) 10.921 11.313 ( -35.967 7.424 0.180) 36.725 14.406 ( 15.378 1.394 0.135) 15.441 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 2.223 -2.223 5.856) 6.646 2.666 ( 10.964 -10.964 9.933) 18.414 2.974 ( -8.694 8.694 -2.408) 12.528 3.156 ( 9.243 -9.243 -1.590) 13.168 3.357 ( 2.091 -2.091 -10.176) 10.597 3.781 ( 3.396 -3.396 4.646) 6.682 3.855 ( 1.714 -1.714 2.852) 3.743 3.982 ( 6.646 -6.646 1.664) 9.545 4.316 ( 0.638 -0.638 6.635) 6.696 4.426 ( -8.572 8.572 1.658) 12.235 4.543 ( -1.136 1.136 -12.396) 12.500 4.911 ( 4.608 -4.608 -8.146) 10.432 5.915 ( 15.792 -15.792 -0.676) 22.343 6.187 ( 8.217 -8.217 -0.970) 11.661 6.430 ( 15.082 -15.082 1.164) 21.360 7.382 ( 4.496 -4.496 2.535) 6.845 7.808 ( -4.939 4.939 -7.487) 10.239 8.971 ( -13.681 13.681 1.645) 19.417 10.965 ( -22.379 22.379 0.027) 31.648 11.262 ( -7.635 7.635 4.711) 11.780 14.585 ( 5.894 -5.894 -0.154) 8.336 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 14.601 -15.320 12.973) 24.823 1.581 ( 7.039 -12.474 18.448) 23.355 2.507 ( 6.092 -24.763 8.927) 27.019 3.045 ( 7.972 -0.829 -5.287) 9.602 3.245 ( 0.787 -9.131 4.524) 10.221 3.487 ( 9.307 4.788 1.221) 10.538 3.860 ( -4.623 12.765 -3.640) 14.056 3.933 ( -6.197 -13.536 -5.440) 15.850 4.283 ( -5.962 -0.552 -2.996) 6.695 4.664 ( -1.245 -1.687 3.201) 3.826 4.760 ( 4.826 -5.146 -1.761) 7.271 4.930 ( -0.116 -1.310 -11.118) 11.196 5.213 ( 6.474 -4.203 -9.170) 11.986 5.663 ( 5.538 -7.301 -0.665) 9.188 5.715 ( 7.442 -8.890 -0.667) 11.613 6.927 ( 7.807 -23.178 -15.977) 29.214 8.183 ( -3.214 6.170 1.640) 7.147 9.894 ( -10.058 27.543 3.933) 29.585 11.579 ( -6.149 12.686 16.419) 21.641 12.180 ( -21.211 4.691 0.104) 21.724 13.962 ( 17.379 -9.593 -6.216) 20.801 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -19.535 -0.000 0.000) 19.535 2.010 ( -25.219 -0.000 0.000) 25.219 3.015 ( 2.489 0.000 -0.000) 2.489 3.068 ( 13.304 0.000 -0.000) 13.304 3.125 ( 6.718 0.000 -0.000) 6.718 3.529 ( -29.025 -0.000 0.000) 29.025 3.699 ( -0.316 -0.000 0.000) 0.316 4.385 ( 4.513 0.000 -0.000) 4.513 4.487 ( 0.474 0.000 -0.000) 0.474 4.803 ( -4.984 -0.000 0.000) 4.984 4.831 ( -6.294 -0.000 0.000) 6.294 4.985 ( 0.895 0.000 -0.000) 0.895 5.572 ( 1.034 0.000 -0.000) 1.034 6.111 ( -8.899 -0.000 0.000) 8.899 6.240 ( -11.912 -0.000 0.000) 11.912 7.239 ( 1.051 0.000 -0.000) 1.051 8.041 ( 3.677 0.000 -0.000) 3.677 9.523 ( 15.712 0.000 -0.000) 15.712 10.808 ( -3.201 -0.000 0.000) 3.201 12.415 ( 1.157 0.000 -0.000) 1.157 13.738 ( 5.566 0.000 -0.000) 5.566 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 18.467 0.000 11.129) 21.561 1.526 ( 13.539 0.000 20.980) 24.969 2.458 ( 28.408 0.000 14.456) 31.874 2.947 ( -0.252 -0.000 -6.617) 6.622 3.243 ( 9.264 0.000 2.255) 9.534 3.379 ( -3.911 -0.000 1.909) 4.352 3.904 ( -13.733 -0.000 -2.259) 13.917 4.009 ( 14.764 0.000 -7.806) 16.700 4.371 ( 1.330 -0.000 -3.318) 3.574 4.685 ( 4.001 0.000 2.827) 4.899 4.690 ( 2.896 0.000 1.523) 3.273 4.907 ( -0.771 -0.000 -8.704) 8.738 5.168 ( 7.086 -0.000 -13.866) 15.572 5.604 ( -0.623 -0.000 -0.041) 0.624 5.625 ( 14.100 0.000 -1.795) 14.213 6.841 ( 29.087 0.000 -17.065) 33.724 8.217 ( -6.554 -0.000 2.465) 7.003 9.999 ( -32.255 -0.000 5.254) 32.680 11.646 ( -14.358 0.000 16.651) 21.987 12.467 ( -1.124 -0.000 0.009) 1.124 13.719 ( 10.362 0.000 -7.359) 12.710 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 9.873 0.000 -3.083) 10.343 2.464 ( 12.944 0.000 3.253) 13.347 2.887 ( 1.423 -0.000 -2.086) 2.525 2.934 ( -10.804 -0.000 -0.513) 10.816 3.171 ( -11.892 -0.000 9.513) 15.229 3.584 ( 13.196 0.000 -2.259) 13.388 3.883 ( -5.618 -0.000 -3.257) 6.493 4.422 ( 1.484 0.000 -0.738) 1.657 4.664 ( 10.259 0.000 5.915) 11.842 4.682 ( 0.625 -0.000 -7.310) 7.337 4.990 ( 2.360 0.000 0.690) 2.458 4.998 ( 1.175 0.000 2.878) 3.109 5.545 ( -0.749 -0.000 -0.108) 0.757 5.723 ( 11.391 0.000 -3.232) 11.841 6.351 ( 9.894 0.000 -4.299) 10.787 7.499 ( -10.205 -0.000 8.413) 13.226 8.167 ( 4.095 -0.000 -17.443) 17.917 8.748 ( 1.638 0.000 9.752) 9.889 11.170 ( -7.491 -0.000 1.665) 7.674 12.396 ( -0.682 -0.000 0.004) 0.682 13.679 ( -4.836 -0.000 0.641) 4.878 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -0.000 -1.646 -0.000) 1.646 2.408 ( 0.000 -4.357 0.000) 4.357 2.981 ( 0.000 0.729 0.000) 0.729 3.325 ( -0.000 -0.231 0.000) 0.231 3.525 ( 0.000 -13.120 0.000) 13.120 3.777 ( 0.000 6.265 -0.000) 6.265 3.918 ( 0.000 0.188 0.000) 0.188 3.963 ( 0.000 -3.562 0.000) 3.562 4.212 ( 0.000 -1.407 0.000) 1.407 4.396 ( 0.000 14.691 0.000) 14.691 4.850 ( 0.000 -3.548 -0.000) 3.548 5.225 ( 0.000 -1.447 0.000) 1.447 6.678 ( 0.000 3.304 -0.000) 3.304 6.865 ( 0.000 -0.753 0.000) 0.753 7.069 ( -0.000 21.591 0.000) 21.591 7.086 ( 0.000 13.650 0.000) 13.650 8.084 ( -0.000 -9.721 -0.000) 9.721 8.270 ( 0.000 -3.981 0.000) 3.981 9.542 ( 0.000 -32.725 0.000) 32.725 10.858 ( 0.000 -3.001 0.000) 3.001 14.730 ( 0.000 3.647 0.000) 3.647 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 9.895 16.291 0.000) 19.060 2.443 ( -5.174 20.388 0.000) 21.035 2.754 ( -1.434 -14.331 -0.000) 14.402 3.059 ( 9.159 -8.163 -0.000) 12.269 3.062 ( 7.711 -0.368 -0.000) 7.719 3.742 ( 1.551 1.225 -0.000) 1.977 3.870 ( -5.953 6.027 0.000) 8.471 4.349 ( 0.992 4.487 0.000) 4.595 4.358 ( -9.103 -0.483 0.000) 9.115 4.700 ( -12.542 3.700 0.000) 13.076 5.033 ( 6.298 -2.629 -0.000) 6.825 5.213 ( 16.407 2.455 -0.000) 16.590 5.477 ( -3.619 0.055 0.000) 3.619 6.293 ( 10.665 -1.681 -0.000) 10.797 6.439 ( 1.382 5.053 0.000) 5.238 7.217 ( -3.342 2.907 0.000) 4.430 7.984 ( -1.302 -0.833 0.000) 1.545 9.198 ( -4.504 -11.406 -0.000) 12.263 10.882 ( -0.962 4.822 0.000) 4.917 11.969 ( -34.359 -1.687 0.000) 34.401 13.931 ( 21.368 -2.904 -0.000) 21.564 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -1.585 1.585 -3.611) 4.251 2.403 ( 4.469 -4.469 5.320) 8.261 2.965 ( 0.394 -0.394 -2.492) 2.553 3.308 ( 0.591 -0.591 3.506) 3.604 3.396 ( 5.527 -5.527 -2.236) 8.130 3.870 ( -2.187 2.187 -10.330) 10.783 3.902 ( -0.772 0.772 -4.862) 4.984 3.924 ( -0.753 0.753 8.748) 8.813 4.185 ( 2.654 -2.654 4.547) 5.896 4.620 ( -7.121 7.121 -7.303) 12.440 4.766 ( -0.499 0.499 9.184) 9.211 5.199 ( 0.942 -0.942 1.718) 2.174 6.694 ( -2.935 2.935 2.712) 4.958 6.844 ( 4.295 -4.295 -4.021) 7.285 7.170 ( -13.236 13.236 0.661) 18.731 7.495 ( -8.967 8.967 -2.170) 12.865 7.854 ( 3.298 -3.298 -2.669) 5.374 8.269 ( 5.696 -5.696 5.484) 9.745 9.170 ( 16.438 -16.438 -0.012) 23.246 10.827 ( 1.749 -1.749 -1.244) 2.769 14.767 ( -0.370 0.370 -0.119) 0.537 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -1.756 -10.477 -0.000) 10.623 2.645 ( -6.943 10.924 0.000) 12.944 2.847 ( 4.163 7.003 0.000) 8.147 3.247 ( 7.070 0.529 -0.000) 7.089 3.265 ( 22.424 -1.717 -0.000) 22.490 3.726 ( -4.218 -5.327 -0.000) 6.795 3.787 ( 0.327 1.510 0.000) 1.545 4.201 ( -5.212 1.180 0.000) 5.344 4.376 ( -11.560 0.601 0.000) 11.576 4.479 ( -9.656 3.485 0.000) 10.265 5.075 ( 4.178 -4.375 -0.000) 6.050 5.169 ( -5.420 -7.895 -0.000) 9.577 5.860 ( 26.630 3.064 -0.000) 26.806 6.493 ( 2.716 -3.134 -0.000) 4.147 6.493 ( 15.289 -4.661 -0.000) 15.984 7.236 ( -6.543 8.590 0.000) 10.799 7.953 ( -1.613 0.816 0.000) 1.808 8.864 ( -7.368 -9.390 -0.000) 11.936 10.956 ( -2.669 5.807 0.000) 6.391 11.147 ( -41.821 0.388 0.000) 41.823 14.322 ( 17.355 0.604 -0.000) 17.366 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 1.358 -6.278 -0.000) 6.423 2.634 ( -11.137 6.617 0.000) 12.954 2.997 ( 4.697 0.738 -0.000) 4.755 3.341 ( 5.303 -2.310 -0.000) 5.784 3.478 ( -3.877 -5.547 -0.000) 6.768 3.773 ( 18.249 1.173 -0.000) 18.287 3.834 ( -0.554 2.875 0.000) 2.928 4.140 ( -12.048 6.618 0.000) 13.746 4.191 ( -0.132 1.862 0.000) 1.866 4.353 ( -2.492 -4.623 -0.000) 5.252 4.845 ( -5.628 -12.139 -0.000) 13.380 5.030 ( 1.509 -4.897 -0.000) 5.124 6.408 ( 26.235 -7.322 -0.000) 27.238 6.468 ( 4.606 -5.747 -0.000) 7.365 6.754 ( 18.932 -1.724 -0.000) 19.011 7.279 ( -8.906 10.561 0.000) 13.815 7.898 ( -2.329 -5.522 -0.000) 5.993 8.581 ( -7.347 -0.045 0.000) 7.347 10.374 ( -38.573 7.109 0.000) 39.223 11.005 ( -4.498 6.091 0.000) 7.572 14.622 ( 9.055 1.609 -0.000) 9.197 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 3.309 -3.309 -0.000) 4.680 2.558 ( -8.824 8.824 0.000) 12.480 3.063 ( 2.617 -2.617 -0.000) 3.701 3.343 ( -0.156 0.156 0.000) 0.220 3.379 ( 3.799 -3.799 -0.000) 5.373 3.859 ( -1.274 1.274 0.000) 1.802 4.004 ( -9.713 9.713 0.000) 13.736 4.087 ( 5.902 -5.902 -0.000) 8.347 4.217 ( -0.660 0.660 0.000) 0.933 4.382 ( 9.492 -9.492 -0.000) 13.424 4.528 ( 0.486 -0.486 -0.000) 0.687 4.985 ( 2.715 -2.715 -0.000) 3.840 6.457 ( 5.597 -5.597 -0.000) 7.915 6.573 ( 15.726 -15.726 -0.000) 22.241 7.061 ( 14.190 -14.190 -0.000) 20.068 7.296 ( -10.238 10.238 0.000) 14.479 7.702 ( 4.253 -4.253 -0.000) 6.015 8.555 ( -8.220 8.220 0.000) 11.625 10.013 ( -23.219 23.219 0.000) 32.837 11.021 ( -5.703 5.703 0.000) 8.065 14.735 ( 1.836 -1.836 -0.000) 2.596 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -1.081 -5.386 3.526) 6.528 2.333 ( 13.716 -14.366 5.532) 20.618 2.919 ( 4.791 -0.793 -2.882) 5.647 3.194 ( 4.710 8.773 1.666) 10.096 3.277 ( -0.210 -9.722 -1.418) 9.827 3.376 ( 1.480 1.971 -1.949) 3.142 3.922 ( -4.550 -0.479 1.055) 4.695 4.263 ( -6.301 -2.804 2.798) 7.443 4.458 ( -2.913 -7.399 7.894) 11.205 4.606 ( 0.652 -4.501 -5.865) 7.421 4.859 ( -1.253 -3.265 -4.120) 5.404 5.045 ( -8.115 -7.787 -5.077) 12.340 5.306 ( 10.896 -4.581 -0.638) 11.837 5.897 ( 18.206 -6.625 -1.913) 19.469 6.153 ( 3.038 -11.358 -3.008) 12.136 7.601 ( -2.489 -2.971 6.980) 7.984 7.967 ( -2.315 -6.490 -11.185) 13.137 8.893 ( -2.672 17.405 2.582) 17.797 11.317 ( -3.189 9.674 4.443) 11.113 12.031 ( -31.435 3.046 0.166) 31.582 14.035 ( 19.323 2.740 0.192) 19.517 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 0.490 -2.239 9.529) 9.801 2.388 ( 16.420 -12.482 9.286) 22.619 2.953 ( 8.086 -11.621 -3.299) 14.536 3.087 ( 1.076 -3.822 -6.280) 7.430 3.364 ( -3.405 7.393 -3.774) 8.972 3.640 ( 12.499 6.604 -1.210) 14.188 3.739 ( -0.473 -7.678 5.737) 9.596 4.027 ( -5.804 -10.088 3.552) 12.168 4.310 ( -0.259 -4.116 8.754) 9.676 4.558 ( -2.406 2.632 -6.685) 7.577 4.662 ( -11.073 -0.943 -5.377) 12.345 4.824 ( 3.862 -5.195 -8.941) 11.038 5.552 ( 19.057 -9.422 -1.375) 21.303 6.020 ( 8.484 -10.437 -0.341) 13.454 6.105 ( 15.156 -9.607 -0.629) 17.955 7.291 ( 3.694 -18.507 -3.828) 19.256 7.941 ( -6.633 7.986 -1.732) 10.525 9.216 ( -9.845 21.986 2.001) 24.173 11.415 ( -7.547 10.047 5.763) 13.824 11.499 ( -28.657 10.969 0.086) 30.685 14.382 ( 13.998 -4.390 -0.794) 14.691 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 15.662 -15.662 14.131) 26.273 1.281 ( 13.857 -13.857 17.867) 26.519 2.118 ( 10.970 -10.970 27.750) 31.792 3.024 ( 3.311 -3.311 -7.981) 9.253 3.077 ( 4.570 -4.570 -0.675) 6.498 3.534 ( 3.282 -3.282 2.408) 5.230 3.680 ( 6.442 -6.442 -6.534) 11.212 4.108 ( -9.460 9.460 -4.111) 13.996 4.292 ( -2.141 2.141 -3.428) 4.574 4.624 ( 1.438 -1.438 3.900) 4.399 4.671 ( 3.494 -3.494 0.942) 5.031 4.940 ( -1.415 1.415 -11.616) 11.787 5.146 ( 1.981 -1.981 -10.292) 10.667 5.453 ( 9.353 -9.353 -1.062) 13.270 5.640 ( 1.878 -1.878 0.535) 2.709 6.436 ( 22.524 -22.524 -20.498) 37.879 8.288 ( -3.752 3.752 3.490) 6.352 10.432 ( -22.577 22.577 10.998) 33.770 11.851 ( -12.682 12.682 15.747) 23.867 12.309 ( -8.892 8.892 0.006) 12.575 13.659 ( 19.377 -19.377 -12.326) 30.048 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -16.689 -0.000 0.000) 16.689 2.506 ( -22.785 -0.000 0.000) 22.785 2.777 ( 14.065 0.000 -0.000) 14.065 2.963 ( 2.578 0.000 -0.000) 2.578 2.969 ( 8.461 0.000 -0.000) 8.461 3.726 ( -1.818 -0.000 0.000) 1.818 3.940 ( -6.491 -0.000 0.000) 6.491 4.337 ( -4.416 -0.000 0.000) 4.416 4.473 ( 0.940 0.000 -0.000) 0.940 4.906 ( -5.095 -0.000 0.000) 5.095 4.944 ( -4.489 -0.000 0.000) 4.489 4.947 ( 2.832 0.000 -0.000) 2.832 5.551 ( 0.933 0.000 -0.000) 0.933 6.163 ( 3.800 0.000 -0.000) 3.800 6.426 ( -5.380 -0.000 0.000) 5.380 7.252 ( -3.111 -0.000 0.000) 3.111 7.997 ( 0.938 0.000 -0.000) 0.938 9.246 ( 11.599 0.000 -0.000) 11.599 10.892 ( -5.097 -0.000 0.000) 5.097 12.396 ( 0.671 0.000 -0.000) 0.671 13.639 ( 3.524 0.000 -0.000) 3.524 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 13.547 0.000 15.621) 20.677 1.151 ( 23.133 0.000 17.344) 28.913 2.023 ( 11.863 0.000 36.868) 38.729 2.951 ( -0.126 -0.000 -7.420) 7.422 3.058 ( 8.316 0.000 -4.927) 9.666 3.439 ( -1.912 0.000 2.338) 3.020 3.661 ( 16.683 0.000 -4.614) 17.309 4.191 ( -12.581 -0.000 -3.640) 13.097 4.348 ( 0.878 -0.000 -3.206) 3.324 4.622 ( 2.091 0.000 2.714) 3.426 4.622 ( 2.733 0.000 3.110) 4.141 4.957 ( -2.832 -0.000 -12.823) 13.132 5.129 ( -4.417 -0.000 -10.317) 11.223 5.351 ( 11.823 0.000 -0.983) 11.864 5.614 ( -0.311 -0.000 0.009) 0.311 6.166 ( 35.446 0.000 -17.533) 39.545 8.328 ( -3.917 -0.000 3.998) 5.597 10.687 ( -32.079 -0.000 13.723) 34.891 11.997 ( -21.565 -0.000 12.839) 25.098 12.485 ( -0.642 -0.000 0.006) 0.642 13.356 ( 25.919 0.000 -14.635) 29.765 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 5.774 0.000 3.810) 6.918 2.172 ( 15.400 0.000 4.755) 16.118 2.861 ( 1.155 -0.000 -3.471) 3.658 3.138 ( -8.967 -0.000 0.167) 8.968 3.274 ( 14.390 0.000 -4.276) 15.012 3.377 ( -5.671 -0.000 4.341) 7.142 3.981 ( -2.258 -0.000 1.816) 2.898 4.388 ( 1.748 0.000 -1.357) 2.213 4.411 ( 12.339 0.000 11.234) 16.687 4.636 ( 3.850 -0.000 -10.461) 11.147 4.918 ( 4.427 0.000 1.186) 4.584 4.927 ( 5.192 0.000 -1.951) 5.547 5.467 ( 13.644 0.000 -7.124) 15.392 5.565 ( -1.104 -0.000 -0.126) 1.111 6.121 ( 12.169 0.000 -3.186) 12.579 7.625 ( 4.692 0.000 6.260) 7.824 7.992 ( 5.397 -0.000 -10.436) 11.749 8.920 ( -17.742 -0.000 2.580) 17.929 11.351 ( -10.250 -0.000 4.589) 11.230 12.416 ( -1.161 -0.000 0.007) 1.161 13.777 ( -3.691 -0.000 0.355) 3.708 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -0.000 -0.807 -0.000) 0.807 2.337 ( 0.000 -2.463 0.000) 2.463 2.955 ( 0.000 -2.913 0.000) 2.913 3.307 ( -0.000 -0.970 0.000) 0.970 3.336 ( 0.000 -4.808 -0.000) 4.808 3.895 ( 0.000 4.700 -0.000) 4.700 3.902 ( -0.000 -1.290 -0.000) 1.290 3.943 ( 0.000 0.438 0.000) 0.438 4.154 ( 0.000 -2.663 0.000) 2.663 4.671 ( 0.000 10.201 0.000) 10.201 4.796 ( -0.000 -1.675 -0.000) 1.675 5.188 ( 0.000 -1.787 0.000) 1.787 6.733 ( 0.000 1.958 -0.000) 1.958 6.790 ( -0.000 -3.337 0.000) 3.337 7.356 ( -0.000 12.685 0.000) 12.685 7.502 ( 0.000 16.875 0.000) 16.875 7.874 ( -0.000 -10.762 0.000) 10.762 8.189 ( 0.000 -3.946 0.000) 3.946 9.002 ( 0.000 -18.957 0.000) 18.957 10.809 ( 0.000 -1.705 0.000) 1.705 14.769 ( 0.000 0.637 0.000) 0.637 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( -1.321 -12.302 -0.000) 12.373 2.742 ( 8.286 13.889 0.000) 16.173 2.785 ( -6.802 11.392 0.000) 13.268 2.875 ( 11.242 -9.835 -0.000) 14.937 3.091 ( 7.895 4.404 -0.000) 9.040 3.775 ( 0.539 2.203 0.000) 2.268 3.804 ( -2.907 -9.305 -0.000) 9.749 4.345 ( -7.802 -0.771 0.000) 7.840 4.471 ( -3.256 4.630 0.000) 5.660 4.785 ( -13.463 4.217 0.000) 14.108 4.957 ( 6.630 -4.804 -0.000) 8.187 5.223 ( 5.950 -1.758 -0.000) 6.204 5.475 ( 4.364 -0.809 -0.000) 4.438 6.181 ( 14.574 -7.911 -0.000) 16.583 6.453 ( 1.199 -3.471 -0.000) 3.672 7.344 ( -3.745 9.208 0.000) 9.940 7.979 ( -0.907 0.140 0.000) 0.918 8.984 ( -4.118 -10.047 -0.000) 10.858 11.000 ( -1.570 6.747 0.000) 6.927 11.954 ( -35.017 0.306 0.000) 35.019 13.910 ( 21.530 0.944 -0.000) 21.551 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -0.197 -7.409 -0.000) 7.411 2.838 ( -7.378 7.554 0.000) 10.559 2.872 ( 7.801 -4.390 -0.000) 8.951 3.243 ( 3.209 -0.636 -0.000) 3.271 3.312 ( 20.400 6.045 -0.000) 21.277 3.554 ( -0.510 -10.961 -0.000) 10.973 3.836 ( 0.028 2.653 0.000) 2.653 4.229 ( -3.498 1.853 0.000) 3.959 4.360 ( -7.159 -2.153 0.000) 7.476 4.550 ( -16.098 3.239 0.000) 16.420 4.966 ( 4.874 -6.222 -0.000) 7.904 4.968 ( -6.812 -11.723 -0.000) 13.559 5.854 ( 26.136 -3.682 -0.000) 26.395 6.381 ( 3.712 -7.242 -0.000) 8.138 6.387 ( 17.690 -5.431 -0.000) 18.504 7.449 ( -7.379 11.618 0.000) 13.764 7.935 ( -1.352 -4.881 -0.000) 5.065 8.719 ( -5.923 -2.403 0.000) 6.392 11.093 ( -3.934 7.588 0.000) 8.547 11.195 ( -40.663 4.167 0.000) 40.876 14.360 ( 16.650 2.691 -0.000) 16.867 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 1.816 -2.748 -0.000) 3.294 2.776 ( -11.729 7.594 0.000) 13.973 2.951 ( 8.327 -5.180 -0.000) 9.806 3.287 ( 4.846 -2.808 -0.000) 5.601 3.338 ( 1.264 -8.369 -0.000) 8.464 3.826 ( 17.358 4.137 -0.000) 17.844 3.860 ( 0.666 -0.622 -0.000) 0.912 4.226 ( 0.291 -7.706 -0.000) 7.711 4.246 ( -1.979 3.463 0.000) 3.988 4.286 ( -13.714 6.394 0.000) 15.131 4.600 ( -4.717 -10.008 -0.000) 11.064 4.922 ( 3.645 -5.504 -0.000) 6.602 6.199 ( 21.141 -12.443 -0.000) 24.531 6.335 ( 6.222 -7.216 -0.000) 9.528 6.674 ( 20.942 -7.147 -0.000) 22.128 7.506 ( -10.052 11.446 0.000) 15.233 7.671 ( -0.195 -14.529 -0.000) 14.530 8.719 ( -7.346 11.963 0.000) 14.038 10.591 ( -32.720 14.278 0.000) 35.699 11.144 ( -6.185 7.467 0.000) 9.696 14.643 ( 7.694 -0.292 -0.000) 7.700 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 13.952 -14.313 7.823) 21.465 2.065 ( 1.650 -3.405 12.183) 12.758 2.844 ( 2.277 -11.003 -4.173) 11.986 2.992 ( 6.162 -9.699 -9.341) 14.809 3.365 ( 5.134 7.516 2.121) 9.346 3.490 ( 1.013 5.025 -0.527) 5.153 3.826 ( -6.759 -7.112 9.043) 13.343 4.148 ( -5.118 -9.627 2.975) 11.302 4.328 ( -1.529 -4.472 6.130) 7.740 4.577 ( 0.156 1.548 -10.614) 10.728 4.767 ( 1.022 -4.969 -7.921) 9.406 4.886 ( -7.275 -7.305 -2.597) 10.632 5.201 ( 11.650 -5.774 -3.365) 13.430 5.771 ( 13.731 -5.301 -0.291) 14.722 5.913 ( 4.949 -11.950 -2.270) 13.132 7.236 ( 1.750 -26.107 -5.799) 26.801 8.051 ( -3.876 9.008 0.481) 9.818 9.367 ( -4.909 27.924 2.322) 28.447 11.540 ( -4.555 12.024 6.448) 14.384 12.099 ( -27.514 3.587 0.051) 27.747 14.034 ( 18.478 -3.688 -1.355) 18.891 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 2.753 -2.753 16.586) 17.037 2.109 ( 15.641 -15.641 10.289) 24.395 2.651 ( 12.964 -12.964 -8.155) 20.066 3.029 ( 3.928 -3.928 -7.632) 9.439 3.564 ( 7.309 -7.309 10.510) 14.741 3.572 ( -10.131 10.131 -2.581) 14.558 3.764 ( 3.830 -3.830 0.333) 5.427 3.781 ( 2.745 -2.745 -0.516) 3.916 4.254 ( 1.150 -1.150 7.214) 7.395 4.619 ( -1.716 1.716 -12.457) 12.691 4.679 ( -3.100 3.100 2.102) 4.861 4.740 ( 3.067 -3.067 -9.509) 10.451 5.327 ( 12.479 -12.479 -3.399) 17.972 5.816 ( 9.341 -9.341 0.112) 13.211 5.898 ( 10.232 -10.232 -0.015) 14.470 6.922 ( 16.059 -16.059 -9.192) 24.500 8.108 ( -7.482 7.482 1.472) 10.683 9.661 ( -20.329 20.329 3.715) 28.988 11.625 ( -10.007 10.007 6.798) 15.700 11.778 ( -16.834 16.834 0.010) 23.806 14.204 ( 13.326 -13.326 -2.561) 19.018 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 12.274 0.000 -0.000) 12.274 2.605 ( -9.288 -0.000 0.000) 9.288 2.797 ( 5.728 0.000 -0.000) 5.728 2.911 ( 2.447 0.000 -0.000) 2.447 2.951 ( -19.145 -0.000 0.000) 19.145 3.769 ( -2.606 -0.000 0.000) 2.606 3.834 ( 11.387 0.000 -0.000) 11.387 4.448 ( 1.435 0.000 -0.000) 1.435 4.516 ( -7.610 -0.000 0.000) 7.610 4.867 ( 5.132 0.000 -0.000) 5.132 5.005 ( -1.338 -0.000 0.000) 1.338 5.006 ( -4.123 -0.000 0.000) 4.123 5.538 ( 0.225 0.000 -0.000) 0.225 5.986 ( 12.456 0.000 -0.000) 12.456 6.441 ( 3.633 0.000 -0.000) 3.633 7.383 ( -9.418 -0.000 0.000) 9.418 7.989 ( 0.098 0.000 -0.000) 0.098 9.027 ( 10.316 0.000 -0.000) 10.316 11.017 ( -7.093 -0.000 0.000) 7.093 12.389 ( -0.007 -0.000 0.000) 0.007 13.614 ( -1.342 -0.000 0.000) 1.342 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 0.000 18.737) 18.737 0.822 ( 0.000 0.000 18.737) 18.737 1.923 ( 0.000 0.000 46.792) 46.792 2.952 ( -0.000 -0.000 -7.698) 7.698 2.952 ( -0.000 -0.000 -7.698) 7.698 3.458 ( 0.000 0.000 2.483) 2.483 3.458 ( 0.000 0.000 2.483) 2.483 4.338 ( -0.000 -0.000 -3.073) 3.073 4.338 ( -0.000 -0.000 -3.073) 3.073 4.601 ( 0.000 0.000 2.591) 2.591 4.601 ( 0.000 0.000 2.591) 2.591 4.980 ( -0.000 -0.000 -15.578) 15.578 5.207 ( -0.000 -0.000 -0.218) 0.218 5.321 ( -0.000 -0.000 -18.305) 18.305 5.617 ( 0.000 0.000 0.026) 0.026 5.617 ( 0.000 0.000 0.026) 0.026 8.369 ( 0.000 0.000 4.382) 4.382 11.070 ( 0.000 0.000 18.699) 18.699 12.492 ( 0.000 0.000 0.005) 0.005 12.492 ( 0.000 0.000 0.005) 0.005 12.795 ( -0.000 -0.000 -13.030) 13.030 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 16.544 0.000 6.416) 17.745 2.069 ( 3.370 0.000 14.437) 14.825 2.840 ( 0.885 -0.000 -4.649) 4.732 2.905 ( 20.183 0.000 -9.902) 22.481 3.298 ( -6.679 -0.000 0.775) 6.724 3.487 ( -2.768 -0.000 2.011) 3.421 3.915 ( 6.476 0.000 14.742) 16.102 4.202 ( 10.023 0.000 4.112) 10.834 4.352 ( 1.724 0.000 -1.756) 2.461 4.577 ( 0.276 -0.000 -12.259) 12.262 4.813 ( 5.378 -0.000 -7.235) 9.015 4.820 ( 4.888 0.000 1.455) 5.100 5.185 ( 13.163 0.000 -6.507) 14.684 5.587 ( -0.979 -0.000 -0.081) 0.982 5.862 ( 13.078 0.000 -2.303) 13.279 7.218 ( 28.497 0.000 -6.211) 29.166 8.092 ( -9.273 -0.000 1.098) 9.338 9.417 ( -29.932 -0.000 2.427) 30.031 11.588 ( -12.918 -0.000 6.654) 14.531 12.442 ( -1.317 -0.000 0.007) 1.317 13.787 ( 3.699 0.000 -1.551) 4.011 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 0.000 0.000 -5.517) 5.517 2.311 ( 0.000 0.000 5.517) 5.517 2.913 ( -0.000 -0.000 0.000) 0.000 3.296 ( 0.000 0.000 -5.326) 5.326 3.296 ( 0.000 0.000 5.326) 5.326 3.888 ( -0.000 -0.000 0.000) 0.000 3.948 ( -0.000 -0.000 -10.582) 10.582 3.948 ( 0.000 0.000 10.582) 10.582 4.123 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 -8.343) 8.343 4.780 ( 0.000 0.000 8.343) 8.343 5.167 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 -2.716) 2.716 6.754 ( -0.000 -0.000 2.716) 2.716 7.557 ( -0.000 -0.000 0.000) 0.000 7.692 ( 0.000 0.000 -2.017) 2.017 7.692 ( -0.000 -0.000 2.017) 2.017 8.134 ( -0.000 -0.000 0.000) 0.000 8.804 ( -0.000 -0.000 0.000) 0.000 10.791 ( 0.000 0.000 0.000) 0.000 14.773 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -1.156 -7.703 -0.000) 7.789 2.653 ( 12.519 -11.818 -0.000) 17.216 2.891 ( 1.362 0.967 -0.000) 1.670 3.002 ( 8.263 11.579 0.000) 14.225 3.243 ( -2.365 8.229 0.000) 8.562 3.560 ( -0.020 -13.923 -0.000) 13.923 3.842 ( -0.555 4.399 0.000) 4.434 4.329 ( -5.901 -0.640 0.000) 5.936 4.499 ( -6.535 -1.580 0.000) 6.723 4.836 ( 7.175 -6.958 -0.000) 9.995 4.841 ( -10.151 0.277 0.000) 10.155 5.138 ( -6.731 -6.251 0.000) 9.186 5.421 ( 11.332 -4.716 -0.000) 12.275 6.017 ( 18.458 -7.475 -0.000) 19.914 6.323 ( 1.912 -8.605 -0.000) 8.815 7.569 ( -4.145 12.173 0.000) 12.860 7.955 ( -0.668 -4.637 -0.000) 4.684 8.815 ( -3.298 -4.043 -0.000) 5.217 11.158 ( -2.324 8.735 0.000) 9.039 11.979 ( -33.905 2.069 0.000) 33.968 13.964 ( 20.581 3.852 -0.000) 20.938 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -0.148 -2.076 -0.000) 2.081 2.717 ( 14.601 -9.813 -0.000) 17.592 2.955 ( -2.125 3.813 0.000) 4.365 3.242 ( -3.422 1.289 0.000) 3.657 3.287 ( 3.404 -15.108 -0.000) 15.487 3.465 ( 15.590 8.165 -0.000) 17.599 3.858 ( -1.168 -1.154 0.000) 1.642 4.284 ( -5.512 -5.872 -0.000) 8.054 4.290 ( -2.227 4.231 0.000) 4.781 4.603 ( -14.377 1.746 0.000) 14.483 4.710 ( -7.781 -12.247 -0.000) 14.510 4.826 ( 5.985 -7.266 -0.000) 9.413 5.727 ( 23.774 -8.135 -0.000) 25.128 6.212 ( 5.501 -9.063 -0.000) 10.602 6.263 ( 19.148 -6.954 -0.000) 20.372 7.683 ( -0.727 -18.881 -0.000) 18.895 7.694 ( -7.981 12.058 0.000) 14.460 8.848 ( -5.166 14.482 0.000) 15.376 11.266 ( -5.494 9.309 0.000) 10.810 11.313 ( -36.753 7.304 0.000) 37.472 14.407 ( 15.401 1.144 -0.000) 15.443 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 0.230 -0.230 -0.000) 0.325 2.789 ( 10.786 -10.786 -0.000) 15.254 2.945 ( -7.915 7.915 0.000) 11.193 3.137 ( 10.834 -10.834 -0.000) 15.322 3.237 ( 1.097 -1.097 -0.000) 1.552 3.819 ( 2.735 -2.735 -0.000) 3.867 3.907 ( 2.861 -2.861 -0.000) 4.045 3.999 ( 6.768 -6.768 -0.000) 9.572 4.322 ( -3.676 3.676 0.000) 5.199 4.442 ( -8.656 8.656 0.000) 12.242 4.491 ( 1.127 -1.127 -0.000) 1.593 4.807 ( 5.789 -5.789 -0.000) 8.187 5.906 ( 16.298 -16.298 -0.000) 23.048 6.178 ( 7.964 -7.964 -0.000) 11.262 6.441 ( 15.269 -15.269 -0.000) 21.594 7.400 ( 10.661 -10.661 -0.000) 15.077 7.735 ( -10.637 10.637 0.000) 15.043 8.995 ( -13.663 13.663 0.000) 19.322 10.965 ( -22.374 22.374 0.000) 31.642 11.306 ( -8.221 8.221 0.000) 11.626 14.583 ( 6.163 -6.163 -0.000) 8.715 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 18.358 -13.687 9.167) 24.665 1.954 ( 3.120 -11.768 19.245) 22.773 2.521 ( 0.286 -12.246 -6.892) 14.055 2.916 ( 6.569 -1.725 -6.920) 9.696 3.429 ( 4.369 -9.248 10.852) 14.913 3.511 ( 8.994 4.332 1.280) 10.065 3.824 ( -9.150 8.225 0.632) 12.320 3.883 ( -4.279 -14.693 -0.280) 15.306 4.268 ( -2.671 -1.676 2.589) 4.080 4.632 ( -0.016 2.445 -8.604) 8.945 4.689 ( 0.953 -1.764 -7.766) 8.021 4.760 ( -2.546 -4.800 -1.476) 5.630 5.071 ( 10.949 -6.715 -5.397) 13.932 5.652 ( 6.152 -10.314 -0.494) 12.020 5.704 ( 8.157 -4.511 -0.432) 9.331 6.668 ( 8.454 -28.013 -9.916) 30.896 8.229 ( -4.151 7.709 2.373) 9.071 9.998 ( -11.726 32.797 5.273) 35.227 11.800 ( -6.544 13.088 7.315) 16.359 12.181 ( -21.137 4.612 -0.074) 21.635 13.855 ( 19.243 -14.259 -4.470) 24.364 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 7.623 0.000 -0.000) 7.623 2.499 ( 12.150 0.000 -0.000) 12.150 2.864 ( 2.164 0.000 -0.000) 2.164 2.929 ( -11.100 -0.000 0.000) 11.100 3.276 ( -11.976 -0.000 0.000) 11.976 3.560 ( 15.092 0.000 -0.000) 15.092 3.850 ( -5.820 -0.000 0.000) 5.820 4.415 ( 1.827 0.000 -0.000) 1.827 4.584 ( 0.713 0.000 -0.000) 0.713 4.736 ( 7.600 0.000 -0.000) 7.600 4.996 ( 2.063 0.000 -0.000) 2.063 5.031 ( 2.713 0.000 -0.000) 2.713 5.544 ( -0.714 -0.000 0.000) 0.714 5.697 ( 14.901 0.000 -0.000) 14.901 6.303 ( 9.166 0.000 -0.000) 9.166 7.612 ( -12.343 -0.000 0.000) 12.343 7.962 ( 4.594 0.000 -0.000) 4.594 8.849 ( 4.628 0.000 -0.000) 4.628 11.183 ( -9.175 -0.000 0.000) 9.175 12.396 ( -0.684 -0.000 0.000) 0.684 13.685 ( -4.957 -0.000 0.000) 4.957 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 15.588 0.000 8.408) 17.711 1.918 ( 15.498 0.000 19.635) 25.015 2.546 ( 10.169 0.000 -5.599) 11.609 2.824 ( 0.618 -0.000 -5.543) 5.578 3.388 ( 12.156 0.000 10.517) 16.074 3.411 ( -4.390 -0.000 1.261) 4.568 3.919 ( -4.354 -0.000 4.019) 5.925 3.933 ( 12.046 0.000 0.368) 12.051 4.320 ( 1.388 -0.000 -1.926) 2.375 4.624 ( -3.438 -0.000 -8.632) 9.291 4.725 ( 2.877 -0.000 -9.305) 9.740 4.727 ( 4.001 0.000 1.523) 4.282 4.962 ( 8.020 0.000 -6.635) 10.409 5.591 ( 13.298 0.000 -1.517) 13.384 5.604 ( -0.677 -0.000 -0.028) 0.677 6.582 ( 32.542 0.000 -9.406) 33.874 8.272 ( -7.758 -0.000 2.592) 8.179 10.119 ( -38.272 -0.000 5.777) 38.706 11.870 ( -14.313 -0.000 7.530) 16.173 12.467 ( -1.122 -0.000 0.006) 1.122 13.589 ( 16.264 0.000 -5.502) 17.170 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -1.485 -1.359 0.000) 2.013 2.393 ( 14.791 -13.554 -0.000) 20.062 2.886 ( 5.226 -0.863 -0.000) 5.297 3.199 ( 5.207 -0.416 -0.000) 5.223 3.255 ( 4.532 -8.098 -0.000) 9.280 3.377 ( -6.034 5.123 0.000) 7.915 3.927 ( -5.306 2.599 0.000) 5.908 4.336 ( -2.335 1.963 0.000) 3.051 4.416 ( -6.537 -6.646 -0.000) 9.322 4.678 ( 8.005 -8.271 -0.000) 11.510 4.759 ( -5.174 -8.160 -0.000) 9.662 5.001 ( -13.579 -6.453 0.000) 15.034 5.300 ( 14.200 -6.420 -0.000) 15.584 5.880 ( 18.563 -6.084 -0.000) 19.535 6.121 ( 3.198 -10.847 -0.000) 11.309 7.696 ( -0.442 -20.755 -0.000) 20.760 7.822 ( -4.393 12.310 0.000) 13.071 8.928 ( -2.678 15.526 0.000) 15.755 11.358 ( -3.313 10.838 0.000) 11.333 12.033 ( -31.371 3.007 0.000) 31.514 14.036 ( 19.252 2.331 -0.000) 19.393 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -1.654 2.107 0.000) 2.679 2.493 ( 18.117 -11.800 -0.000) 21.621 2.931 ( 8.338 -19.705 -0.000) 21.397 2.987 ( 4.155 -0.598 -0.000) 4.198 3.330 ( -9.414 7.747 0.000) 12.191 3.630 ( 14.413 7.755 -0.000) 16.367 3.786 ( -0.831 -5.475 -0.000) 5.538 4.085 ( -6.470 -13.699 -0.000) 15.150 4.386 ( -2.450 4.527 0.000) 5.148 4.510 ( -2.404 -5.546 -0.000) 6.045 4.647 ( -11.274 1.889 0.000) 11.431 4.679 ( 6.976 -6.782 -0.000) 9.730 5.535 ( 19.447 -10.584 -0.000) 22.141 6.017 ( 7.463 -9.841 -0.000) 12.350 6.098 ( 17.106 -9.139 -0.000) 19.394 7.243 ( 5.130 -22.371 -0.000) 22.952 7.930 ( -8.181 10.796 0.000) 13.545 9.242 ( -9.995 22.398 0.000) 24.527 11.470 ( -7.578 10.593 0.000) 13.025 11.497 ( -29.054 11.012 0.000) 31.071 14.374 ( 14.340 -5.078 -0.000) 15.212 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 14.365 -14.365 10.531) 22.882 1.580 ( 16.778 -16.778 12.703) 26.914 2.464 ( -3.871 3.871 5.989) 8.114 2.874 ( 2.950 -2.950 -6.904) 8.067 3.198 ( 10.245 -10.245 14.191) 20.281 3.576 ( 3.352 -3.352 1.799) 5.070 3.619 ( 4.593 -4.593 -0.813) 6.547 4.042 ( -10.021 10.021 -2.607) 14.410 4.259 ( -1.063 1.063 0.598) 1.618 4.642 ( -0.111 0.111 -5.341) 5.343 4.685 ( 1.722 -1.722 2.260) 3.323 4.712 ( -0.903 0.903 -10.511) 10.588 4.943 ( 5.341 -5.341 -9.410) 12.067 5.435 ( 9.025 -9.025 -0.740) 12.784 5.649 ( 2.256 -2.256 0.342) 3.208 6.157 ( 19.753 -19.753 -9.098) 29.379 8.353 ( -4.196 4.196 2.713) 6.524 10.634 ( -26.581 26.581 8.802) 38.608 12.048 ( -9.998 9.998 6.066) 15.385 12.309 ( -8.891 8.891 0.004) 12.574 13.460 ( 22.998 -22.998 -7.990) 33.491 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 0.916 0.000 -0.000) 0.916 2.222 ( 14.626 0.000 -0.000) 14.626 2.823 ( 1.802 0.000 -0.000) 1.802 3.139 ( -9.285 -0.000 0.000) 9.285 3.216 ( 18.858 0.000 -0.000) 18.858 3.438 ( -4.653 -0.000 0.000) 4.653 4.005 ( -8.250 -0.000 0.000) 8.250 4.375 ( 1.992 0.000 -0.000) 1.992 4.497 ( 7.693 0.000 -0.000) 7.693 4.564 ( 8.693 0.000 -0.000) 8.693 4.890 ( 10.029 0.000 -0.000) 10.029 4.929 ( 4.252 0.000 -0.000) 4.252 5.400 ( 13.991 0.000 -0.000) 13.991 5.564 ( -1.116 -0.000 0.000) 1.116 6.087 ( 11.626 0.000 -0.000) 11.626 7.700 ( 21.307 0.000 -0.000) 21.307 7.868 ( -12.374 -0.000 0.000) 12.374 8.956 ( -15.777 -0.000 0.000) 15.777 11.393 ( -11.451 -0.000 0.000) 11.451 12.416 ( -1.162 -0.000 0.000) 1.162 13.780 ( -3.189 -0.000 0.000) 3.189 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 10.448 0.000 10.617) 14.895 1.441 ( 25.731 0.000 12.180) 28.468 2.542 ( -6.995 0.000 11.675) 13.610 2.815 ( 0.325 -0.000 -6.097) 6.106 3.086 ( 15.916 0.000 12.234) 20.074 3.478 ( -2.165 -0.000 1.585) 2.684 3.631 ( 11.948 0.000 0.160) 11.949 4.144 ( -11.580 -0.000 -0.923) 11.617 4.298 ( 0.779 -0.000 -1.935) 2.085 4.651 ( 0.850 -0.000 -1.337) 1.585 4.662 ( 2.213 0.000 1.466) 2.654 4.719 ( -1.333 -0.000 -10.181) 10.268 4.880 ( -0.453 -0.000 -13.856) 13.863 5.334 ( 11.020 0.000 -0.715) 11.043 5.614 ( -0.339 -0.000 0.007) 0.339 5.947 ( 27.340 0.000 -6.416) 28.083 8.396 ( -4.195 -0.000 2.761) 5.023 10.935 ( -39.097 -0.000 10.837) 40.571 12.155 ( -13.378 -0.000 4.926) 14.256 12.485 ( -0.640 -0.000 0.004) 0.640 13.115 ( 29.414 0.000 -10.048) 31.083 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 17.118 -14.204 -0.000) 22.243 2.207 ( -2.716 4.146 0.000) 4.956 2.809 ( 3.758 -23.796 -0.000) 24.091 2.865 ( 6.206 -1.158 -0.000) 6.313 3.392 ( 8.299 7.303 -0.000) 11.055 3.477 ( -3.473 4.979 0.000) 6.071 3.910 ( -11.076 -3.941 0.000) 11.756 4.209 ( -5.099 -13.849 -0.000) 14.758 4.418 ( -0.203 5.329 0.000) 5.333 4.515 ( 8.687 -7.126 -0.000) 11.236 4.583 ( -4.928 -7.112 -0.000) 8.653 4.872 ( -8.060 -6.119 0.000) 10.119 5.168 ( 13.347 -6.611 -0.000) 14.894 5.771 ( 14.349 -4.461 -0.000) 15.027 5.888 ( 4.743 -11.744 -0.000) 12.666 7.172 ( 2.079 -28.844 -0.000) 28.919 8.061 ( -4.432 10.773 0.000) 11.649 9.395 ( -4.991 28.718 0.000) 29.149 11.600 ( -4.740 12.761 0.000) 13.613 12.099 ( -27.508 3.499 0.000) 27.729 14.020 ( 18.687 -4.854 -0.000) 19.307 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 15.987 -15.987 -0.000) 22.609 2.227 ( -4.290 4.290 0.000) 6.067 2.516 ( 18.536 -18.536 -0.000) 26.214 2.940 ( 3.846 -3.846 -0.000) 5.440 3.546 ( -11.796 11.796 0.000) 16.682 3.663 ( 4.928 -4.928 -0.000) 6.969 3.768 ( 4.801 -4.801 -0.000) 6.789 3.785 ( 3.628 -3.628 -0.000) 5.131 4.445 ( -0.230 0.230 0.000) 0.325 4.457 ( 0.215 -0.215 -0.000) 0.304 4.566 ( 3.556 -3.556 -0.000) 5.028 4.699 ( -3.230 3.230 0.000) 4.567 5.291 ( 13.209 -13.209 -0.000) 18.681 5.817 ( 9.515 -9.515 -0.000) 13.456 5.898 ( 10.190 -10.190 -0.000) 14.411 6.829 ( 17.043 -17.043 -0.000) 24.102 8.125 ( -8.110 8.110 0.000) 11.469 9.702 ( -21.186 21.186 0.000) 29.961 11.688 ( -10.298 10.298 0.000) 14.564 11.778 ( -16.831 16.831 0.000) 23.802 14.178 ( 14.314 -14.314 -0.000) 20.243 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 15.663 0.000 -0.000) 15.663 2.242 ( -5.229 -0.000 0.000) 5.229 2.772 ( 24.981 0.000 -0.000) 24.981 2.790 ( 1.405 0.000 -0.000) 1.405 3.305 ( -6.951 -0.000 0.000) 6.951 3.504 ( -2.235 -0.000 0.000) 2.235 4.101 ( 1.112 0.000 -0.000) 1.112 4.266 ( 14.709 0.000 -0.000) 14.709 4.335 ( 1.858 0.000 -0.000) 1.858 4.446 ( 0.333 0.000 -0.000) 0.333 4.686 ( 8.596 0.000 -0.000) 8.596 4.834 ( 4.816 0.000 -0.000) 4.816 5.131 ( 12.135 0.000 -0.000) 12.135 5.586 ( -1.006 -0.000 0.000) 1.006 5.838 ( 12.646 0.000 -0.000) 12.646 7.152 ( 30.813 0.000 -0.000) 30.813 8.106 ( -10.745 -0.000 0.000) 10.745 9.446 ( -30.860 -0.000 0.000) 30.860 11.651 ( -13.681 -0.000 0.000) 13.681 12.442 ( -1.317 -0.000 0.000) 1.317 13.770 ( 5.159 0.000 -0.000) 5.159 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 0.000 11.797) 11.797 1.120 ( 0.000 0.000 11.797) 11.797 2.726 ( 0.000 0.000 35.426) 35.426 2.811 ( -0.000 -0.000 -6.284) 6.284 2.811 ( -0.000 -0.000 -6.284) 6.284 3.500 ( 0.000 0.000 1.701) 1.701 3.500 ( 0.000 0.000 1.701) 1.701 4.289 ( -0.000 -0.000 -1.913) 1.913 4.289 ( -0.000 -0.000 -1.913) 1.913 4.639 ( 0.000 0.000 1.420) 1.420 4.639 ( 0.000 0.000 1.420) 1.420 4.728 ( -0.000 -0.000 -9.893) 9.893 4.920 ( -0.000 -0.000 -21.574) 21.574 5.204 ( -0.000 -0.000 -0.155) 0.155 5.617 ( 0.000 0.000 0.019) 0.019 5.617 ( 0.000 0.000 0.019) 0.019 8.440 ( 0.000 0.000 2.758) 2.758 11.448 ( 0.000 0.000 19.415) 19.415 12.492 ( 0.000 0.000 0.004) 0.004 12.492 ( 0.000 0.000 0.004) 0.004 12.513 ( -0.000 -0.000 -15.573) 15.573 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 19.497 -12.857 -0.000) 23.355 2.262 ( 6.949 -28.977 -0.000) 29.799 2.325 ( -4.976 7.035 0.000) 8.617 2.839 ( 5.515 -1.417 -0.000) 5.694 3.521 ( 9.214 5.230 -0.000) 10.594 3.536 ( 3.800 -2.225 -0.000) 4.403 3.853 ( -13.908 2.312 0.000) 14.099 3.888 ( -4.071 -16.025 -0.000) 16.534 4.385 ( 4.914 -4.734 -0.000) 6.824 4.493 ( -3.652 -1.818 0.000) 4.079 4.534 ( 0.794 4.692 0.000) 4.759 4.765 ( -2.070 -4.092 -0.000) 4.586 5.022 ( 11.506 -7.687 -0.000) 13.837 5.647 ( 6.537 -11.715 -0.000) 13.416 5.700 ( 8.368 -2.598 -0.000) 8.762 6.572 ( 8.018 -28.560 -0.000) 29.664 8.254 ( -4.339 7.969 0.000) 9.074 10.053 ( -12.193 34.419 0.000) 36.515 11.869 ( -6.774 13.052 0.000) 14.705 12.179 ( -21.086 4.593 0.000) 21.581 13.810 ( 20.066 -16.043 -0.000) 25.691 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 14.558 0.000 -0.000) 14.558 2.195 ( 30.926 0.000 -0.000) 30.926 2.391 ( -8.878 -0.000 0.000) 8.878 2.766 ( 0.976 0.000 -0.000) 0.976 3.423 ( -4.597 -0.000 0.000) 4.597 3.497 ( 4.876 0.000 -0.000) 4.876 3.932 ( 16.694 0.000 -0.000) 16.694 4.041 ( 0.049 0.000 -0.000) 0.049 4.301 ( 1.429 0.000 -0.000) 1.429 4.522 ( -5.199 -0.000 0.000) 5.199 4.566 ( 2.968 0.000 -0.000) 2.968 4.742 ( 4.009 0.000 -0.000) 4.009 4.914 ( 8.901 0.000 -0.000) 8.901 5.575 ( 12.888 0.000 -0.000) 12.888 5.603 ( -0.699 -0.000 0.000) 0.699 6.492 ( 32.476 0.000 -0.000) 32.476 8.299 ( -7.905 -0.000 0.000) 7.905 10.179 ( -40.151 -0.000 0.000) 40.151 11.942 ( -14.297 -0.000 0.000) 14.297 12.467 ( -1.121 -0.000 0.000) 1.121 13.533 ( 18.618 0.000 -0.000) 18.618 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 14.199 -14.199 -0.000) 20.081 1.714 ( 18.937 -18.937 -0.000) 26.781 2.482 ( -7.832 7.832 0.000) 11.076 2.800 ( 2.591 -2.591 -0.000) 3.665 3.395 ( 8.257 -8.257 -0.000) 11.677 3.595 ( 3.473 -3.473 -0.000) 4.912 3.616 ( 4.099 -4.099 -0.000) 5.797 4.016 ( -10.327 10.327 0.000) 14.604 4.312 ( 2.590 -2.590 -0.000) 3.662 4.505 ( -2.833 2.833 0.000) 4.006 4.600 ( -1.503 1.503 0.000) 2.126 4.707 ( 1.851 -1.851 -0.000) 2.617 4.862 ( 7.540 -7.540 -0.000) 10.663 5.428 ( 8.908 -8.908 -0.000) 12.598 5.652 ( 2.389 -2.389 -0.000) 3.379 6.074 ( 18.101 -18.101 -0.000) 25.599 8.380 ( -4.229 4.229 0.000) 5.980 10.724 ( -28.261 28.261 0.000) 39.967 12.104 ( -9.014 9.014 0.000) 12.748 12.309 ( -8.891 8.891 0.000) 12.574 13.379 ( 24.513 -24.513 -0.000) 34.666 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 9.526 0.000 -0.000) 9.526 1.568 ( 27.657 0.000 -0.000) 27.657 2.593 ( -10.471 -0.000 0.000) 10.471 2.751 ( 0.505 0.000 -0.000) 0.505 3.297 ( 12.538 0.000 -0.000) 12.538 3.494 ( -2.281 -0.000 0.000) 2.281 3.636 ( 11.098 0.000 -0.000) 11.098 4.152 ( -8.708 -0.000 0.000) 8.708 4.278 ( 0.774 0.000 -0.000) 0.774 4.566 ( -2.814 -0.000 0.000) 2.814 4.607 ( -2.651 -0.000 0.000) 2.651 4.676 ( 2.246 0.000 -0.000) 2.246 4.765 ( 5.864 0.000 -0.000) 5.864 5.327 ( 10.594 0.000 -0.000) 10.594 5.614 ( -0.351 -0.000 0.000) 0.351 5.891 ( 24.178 0.000 -0.000) 24.178 8.424 ( -4.182 -0.000 0.000) 4.182 11.047 ( -43.099 -0.000 0.000) 43.099 12.202 ( -10.082 -0.000 0.000) 10.082 12.485 ( -0.640 -0.000 0.000) 0.640 13.011 ( 31.389 0.000 -0.000) 31.389 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 11.687 ( -0.000 -0.000 -0.000) 0.000 12.312 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.492 ( 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 1207.492 1207.492 1400.793 0.000 0.000 0.000 3/24192 20.0 165.733 165.733 182.774 0.000 0.000 0.000 3/24192 30.0 51.321 51.321 45.458 0.000 0.000 0.000 3/24192 40.0 26.558 26.558 20.189 0.000 -0.000 0.000 3/24192 50.0 17.282 17.282 12.038 0.000 -0.000 0.000 3/24192 60.0 12.702 12.702 8.408 0.000 -0.000 0.000 3/24192 70.0 10.050 10.050 6.438 0.000 -0.000 0.000 3/24192 80.0 8.343 8.343 5.222 0.000 -0.000 0.000 3/24192 90.0 7.160 7.160 4.402 0.000 -0.000 0.000 3/24192 100.0 6.292 6.292 3.812 0.000 -0.000 0.000 3/24192 110.0 5.626 5.626 3.368 0.000 -0.000 0.000 3/24192 120.0 5.099 5.099 3.020 0.000 -0.000 0.000 3/24192 130.0 4.669 4.669 2.741 0.000 -0.000 0.000 3/24192 140.0 4.311 4.311 2.511 0.000 -0.000 0.000 3/24192 150.0 4.007 4.007 2.318 0.000 -0.000 0.000 3/24192 160.0 3.746 3.746 2.154 0.000 -0.000 0.000 3/24192 170.0 3.519 3.519 2.013 0.000 -0.000 0.000 3/24192 180.0 3.319 3.319 1.890 0.000 -0.000 0.000 3/24192 190.0 3.141 3.141 1.781 0.000 -0.000 0.000 3/24192 200.0 2.983 2.983 1.685 0.000 -0.000 0.000 3/24192 210.0 2.839 2.839 1.599 0.000 -0.000 0.000 3/24192 220.0 2.710 2.710 1.521 0.000 -0.000 0.000 3/24192 230.0 2.592 2.592 1.451 0.000 -0.000 0.000 3/24192 240.0 2.484 2.484 1.387 0.000 -0.000 0.000 3/24192 250.0 2.385 2.385 1.329 0.000 -0.000 0.000 3/24192 260.0 2.293 2.293 1.276 0.000 -0.000 0.000 3/24192 270.0 2.209 2.209 1.226 0.000 -0.000 0.000 3/24192 280.0 2.130 2.130 1.181 0.000 -0.000 0.000 3/24192 290.0 2.057 2.057 1.139 0.000 -0.000 0.000 3/24192 300.0 1.989 1.989 1.100 0.000 -0.000 0.000 3/24192 310.0 1.925 1.925 1.063 0.000 -0.000 0.000 3/24192 320.0 1.866 1.866 1.029 0.000 -0.000 0.000 3/24192 330.0 1.809 1.809 0.997 0.000 -0.000 0.000 3/24192 340.0 1.757 1.757 0.967 0.000 -0.000 0.000 3/24192 350.0 1.707 1.707 0.938 0.000 -0.000 0.000 3/24192 360.0 1.660 1.660 0.912 0.000 -0.000 0.000 3/24192 370.0 1.615 1.615 0.887 0.000 -0.000 0.000 3/24192 380.0 1.573 1.573 0.863 0.000 -0.000 0.000 3/24192 390.0 1.533 1.533 0.840 0.000 -0.000 0.000 3/24192 400.0 1.495 1.495 0.819 0.000 -0.000 0.000 3/24192 410.0 1.459 1.459 0.799 0.000 -0.000 0.000 3/24192 420.0 1.424 1.424 0.779 0.000 -0.000 0.000 3/24192 430.0 1.391 1.391 0.761 0.000 -0.000 0.000 3/24192 440.0 1.360 1.360 0.743 0.000 -0.000 0.000 3/24192 450.0 1.330 1.330 0.727 0.000 -0.000 0.000 3/24192 460.0 1.301 1.301 0.711 0.000 -0.000 0.000 3/24192 470.0 1.273 1.273 0.695 0.000 -0.000 0.000 3/24192 480.0 1.247 1.247 0.681 0.000 -0.000 0.000 3/24192 490.0 1.222 1.222 0.667 0.000 -0.000 0.000 3/24192 500.0 1.197 1.197 0.653 0.000 -0.000 0.000 3/24192 510.0 1.174 1.174 0.640 0.000 -0.000 0.000 3/24192 520.0 1.152 1.152 0.628 0.000 -0.000 0.000 3/24192 530.0 1.130 1.130 0.616 0.000 -0.000 0.000 3/24192 540.0 1.109 1.109 0.604 0.000 -0.000 0.000 3/24192 550.0 1.089 1.089 0.593 0.000 -0.000 0.000 3/24192 560.0 1.070 1.070 0.583 0.000 -0.000 0.000 3/24192 570.0 1.051 1.051 0.572 0.000 -0.000 0.000 3/24192 580.0 1.033 1.033 0.562 0.000 -0.000 0.000 3/24192 590.0 1.016 1.016 0.553 0.000 -0.000 0.000 3/24192 600.0 0.999 0.999 0.543 0.000 -0.000 0.000 3/24192 610.0 0.983 0.983 0.534 0.000 -0.000 0.000 3/24192 620.0 0.967 0.967 0.526 0.000 -0.000 0.000 3/24192 630.0 0.951 0.951 0.517 0.000 -0.000 0.000 3/24192 640.0 0.937 0.937 0.509 0.000 -0.000 0.000 3/24192 650.0 0.922 0.922 0.501 0.000 -0.000 0.000 3/24192 660.0 0.908 0.908 0.494 0.000 -0.000 0.000 3/24192 670.0 0.895 0.895 0.486 0.000 -0.000 0.000 3/24192 680.0 0.882 0.882 0.479 0.000 -0.000 0.000 3/24192 690.0 0.869 0.869 0.472 0.000 -0.000 0.000 3/24192 700.0 0.857 0.857 0.465 0.000 -0.000 0.000 3/24192 710.0 0.845 0.845 0.459 0.000 -0.000 0.000 3/24192 720.0 0.833 0.833 0.452 0.000 -0.000 0.000 3/24192 730.0 0.822 0.822 0.446 0.000 -0.000 0.000 3/24192 740.0 0.811 0.811 0.440 0.000 -0.000 0.000 3/24192 750.0 0.800 0.800 0.434 0.000 -0.000 0.000 3/24192 760.0 0.789 0.789 0.429 0.000 -0.000 0.000 3/24192 770.0 0.779 0.779 0.423 0.000 -0.000 0.000 3/24192 780.0 0.769 0.769 0.417 0.000 -0.000 0.000 3/24192 790.0 0.759 0.759 0.412 0.000 -0.000 0.000 3/24192 800.0 0.750 0.750 0.407 0.000 -0.000 0.000 3/24192 810.0 0.741 0.741 0.402 0.000 -0.000 0.000 3/24192 820.0 0.732 0.732 0.397 0.000 -0.000 0.000 3/24192 830.0 0.723 0.723 0.392 0.000 -0.000 0.000 3/24192 840.0 0.714 0.714 0.388 0.000 -0.000 0.000 3/24192 850.0 0.706 0.706 0.383 0.000 -0.000 0.000 3/24192 860.0 0.698 0.698 0.379 0.000 -0.000 0.000 3/24192 870.0 0.690 0.690 0.374 0.000 -0.000 0.000 3/24192 880.0 0.682 0.682 0.370 0.000 -0.000 0.000 3/24192 890.0 0.674 0.674 0.366 0.000 -0.000 0.000 3/24192 900.0 0.667 0.667 0.362 0.000 -0.000 0.000 3/24192 910.0 0.660 0.660 0.358 0.000 -0.000 0.000 3/24192 920.0 0.652 0.652 0.354 0.000 -0.000 0.000 3/24192 930.0 0.645 0.645 0.350 0.000 -0.000 0.000 3/24192 940.0 0.639 0.639 0.346 0.000 -0.000 0.000 3/24192 950.0 0.632 0.632 0.343 0.000 -0.000 0.000 3/24192 960.0 0.625 0.625 0.339 0.000 -0.000 0.000 3/24192 970.0 0.619 0.619 0.335 0.000 -0.000 0.000 3/24192 980.0 0.613 0.613 0.332 0.000 -0.000 0.000 3/24192 990.0 0.606 0.606 0.329 0.000 -0.000 0.000 3/24192 1000.0 0.600 0.600 0.325 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 23:24:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|