----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:45:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.521191130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.521191130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.058297039999999 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 *2 N 0.00000000000000 0.00000000000000 0.66789349627047 14.007 3 N 0.00000000000000 0.00000000000000 0.33210650372953 14.007 *4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *6 Ca 0.50000000000000 0.50000000000000 0.72284326716308 40.078 7 Ca 0.50000000000000 0.50000000000000 0.27715673283692 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.521191130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.521191130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.058297039999999 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 1 *2 N 0.00000000000000 0.00000000000000 0.66789349627047 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.33210650372953 14.007 > 3 *4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 4 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 *6 Ca 0.50000000000000 0.50000000000000 0.72284326716308 40.078 > 6 7 Ca 0.50000000000000 0.50000000000000 0.27715673283692 40.078 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.563573390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.563573390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.116594079999999 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.33333333333333 0.00000000000000 0.25000000000000 10.811 > 1 3 B 0.66666666666667 0.00000000000000 0.25000000000000 10.811 > 1 4 B 0.00000000000000 0.33333333333333 0.25000000000000 10.811 > 1 5 B 0.33333333333333 0.33333333333333 0.25000000000000 10.811 > 1 6 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 > 1 7 B 0.00000000000000 0.66666666666667 0.25000000000000 10.811 > 1 8 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 1 9 B 0.66666666666667 0.66666666666667 0.25000000000000 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 11 B 0.33333333333333 0.00000000000000 0.75000000000000 10.811 > 1 12 B 0.66666666666667 0.00000000000000 0.75000000000000 10.811 > 1 13 B 0.00000000000000 0.33333333333333 0.75000000000000 10.811 > 1 14 B 0.33333333333333 0.33333333333333 0.75000000000000 10.811 > 1 15 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 1 16 B 0.00000000000000 0.66666666666667 0.75000000000000 10.811 > 1 17 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 > 1 18 B 0.66666666666667 0.66666666666667 0.75000000000000 10.811 > 1 *19 N 0.00000000000000 0.00000000000000 0.33394674813523 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.33394674813523 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.33394674813523 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.33394674813523 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.33394674813523 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.33394674813523 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.33394674813523 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.33394674813523 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.33394674813523 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.83394674813523 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.83394674813523 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.83394674813523 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.83394674813523 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.83394674813523 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.83394674813523 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.83394674813523 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.83394674813523 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.83394674813523 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.16605325186477 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.16605325186477 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.16605325186477 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.16605325186477 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.16605325186477 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.16605325186477 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.16605325186477 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.16605325186477 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.16605325186477 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.66605325186477 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.66605325186477 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.66605325186477 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.66605325186477 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.66605325186477 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.66605325186477 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.66605325186477 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.66605325186477 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.66605325186477 14.007 > 3 *55 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 4 56 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 4 57 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 4 58 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 4 59 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 4 60 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 4 61 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 4 62 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 4 63 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 4 64 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 4 65 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 4 66 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 4 67 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 4 68 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 4 69 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 4 70 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 4 71 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 4 72 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 4 *73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 5 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 5 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 5 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 5 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 5 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 5 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 5 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 5 82 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 83 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 5 84 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 5 85 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 5 86 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 5 87 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 5 88 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 5 89 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 5 90 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 5 *91 Ca 0.16666666666667 0.16666666666667 0.36142163358154 40.078 > 6 92 Ca 0.50000000000000 0.16666666666667 0.36142163358154 40.078 > 6 93 Ca 0.83333333333333 0.16666666666667 0.36142163358154 40.078 > 6 94 Ca 0.16666666666667 0.50000000000000 0.36142163358154 40.078 > 6 95 Ca 0.50000000000000 0.50000000000000 0.36142163358154 40.078 > 6 96 Ca 0.83333333333333 0.50000000000000 0.36142163358154 40.078 > 6 97 Ca 0.16666666666667 0.83333333333333 0.36142163358154 40.078 > 6 98 Ca 0.50000000000000 0.83333333333333 0.36142163358154 40.078 > 6 99 Ca 0.83333333333333 0.83333333333333 0.36142163358154 40.078 > 6 100 Ca 0.16666666666667 0.16666666666667 0.86142163358154 40.078 > 6 101 Ca 0.50000000000000 0.16666666666667 0.86142163358154 40.078 > 6 102 Ca 0.83333333333333 0.16666666666667 0.86142163358154 40.078 > 6 103 Ca 0.16666666666667 0.50000000000000 0.86142163358154 40.078 > 6 104 Ca 0.50000000000000 0.50000000000000 0.86142163358154 40.078 > 6 105 Ca 0.83333333333333 0.50000000000000 0.86142163358154 40.078 > 6 106 Ca 0.16666666666667 0.83333333333333 0.86142163358154 40.078 > 6 107 Ca 0.50000000000000 0.83333333333333 0.86142163358154 40.078 > 6 108 Ca 0.83333333333333 0.83333333333333 0.86142163358154 40.078 > 6 109 Ca 0.16666666666667 0.16666666666667 0.13857836641846 40.078 > 7 110 Ca 0.50000000000000 0.16666666666667 0.13857836641846 40.078 > 7 111 Ca 0.83333333333333 0.16666666666667 0.13857836641846 40.078 > 7 112 Ca 0.16666666666667 0.50000000000000 0.13857836641846 40.078 > 7 113 Ca 0.50000000000000 0.50000000000000 0.13857836641846 40.078 > 7 114 Ca 0.83333333333333 0.50000000000000 0.13857836641846 40.078 > 7 115 Ca 0.16666666666667 0.83333333333333 0.13857836641846 40.078 > 7 116 Ca 0.50000000000000 0.83333333333333 0.13857836641846 40.078 > 7 117 Ca 0.83333333333333 0.83333333333333 0.13857836641846 40.078 > 7 118 Ca 0.16666666666667 0.16666666666667 0.63857836641846 40.078 > 7 119 Ca 0.50000000000000 0.16666666666667 0.63857836641846 40.078 > 7 120 Ca 0.83333333333333 0.16666666666667 0.63857836641846 40.078 > 7 121 Ca 0.16666666666667 0.50000000000000 0.63857836641846 40.078 > 7 122 Ca 0.50000000000000 0.50000000000000 0.63857836641846 40.078 > 7 123 Ca 0.83333333333333 0.50000000000000 0.63857836641846 40.078 > 7 124 Ca 0.16666666666667 0.83333333333333 0.63857836641846 40.078 > 7 125 Ca 0.50000000000000 0.83333333333333 0.63857836641846 40.078 > 7 126 Ca 0.83333333333333 0.83333333333333 0.63857836641846 40.078 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5104958 0.0000000 0.0000000 0.0000000 5.5104958 0.0000000 0.0000000 0.0000000 7.6604837 -------------------------- Born effective charges -------------------------- 1 B -0.2811995 0.0000000 0.0000000 0.0000000 -0.2811995 0.0000000 0.0000000 0.0000000 3.3880431 2 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 3 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 4 N -3.3156905 0.0000000 0.0000000 0.0000000 -3.3156905 0.0000000 0.0000000 0.0000000 -4.0534897 5 Ca 2.5610105 0.0000000 0.0000000 0.0000000 2.5610105 0.0000000 0.0000000 0.0000000 2.3826847 6 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 7 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 ---------------------------------------------------------------------------- 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: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 362 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (360, 350), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (28, 28), data: True |-- (88, 88), data: True |-- (102, 97), data: True |-- (136, 131), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.276 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.330 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 362 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (360, 350), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (28, 28), data: True |-- (88, 88), data: True |-- (102, 97), data: True |-- (136, 131), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:45:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:45:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.521191130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.521191130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.058297039999999 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 2 N 0.00000000000000 0.00000000000000 0.66789349627047 14.007 3 N 0.00000000000000 0.00000000000000 0.33210650372953 14.007 4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.72284326716308 40.078 7 Ca 0.50000000000000 0.50000000000000 0.27715673283692 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.563573390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.563573390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.116594079999999 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.33333333333333 0.00000000000000 0.25000000000000 10.811 > 1 3 B 0.66666666666667 0.00000000000000 0.25000000000000 10.811 > 1 4 B 0.00000000000000 0.33333333333333 0.25000000000000 10.811 > 1 5 B 0.33333333333333 0.33333333333333 0.25000000000000 10.811 > 1 6 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 > 1 7 B 0.00000000000000 0.66666666666667 0.25000000000000 10.811 > 1 8 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 1 9 B 0.66666666666667 0.66666666666667 0.25000000000000 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 11 B 0.33333333333333 0.00000000000000 0.75000000000000 10.811 > 1 12 B 0.66666666666667 0.00000000000000 0.75000000000000 10.811 > 1 13 B 0.00000000000000 0.33333333333333 0.75000000000000 10.811 > 1 14 B 0.33333333333333 0.33333333333333 0.75000000000000 10.811 > 1 15 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 1 16 B 0.00000000000000 0.66666666666667 0.75000000000000 10.811 > 1 17 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 > 1 18 B 0.66666666666667 0.66666666666667 0.75000000000000 10.811 > 1 19 N 0.00000000000000 0.00000000000000 0.33394674813523 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.33394674813523 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.33394674813523 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.33394674813523 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.33394674813523 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.33394674813523 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.33394674813523 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.33394674813523 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.33394674813523 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.83394674813523 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.83394674813523 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.83394674813523 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.83394674813523 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.83394674813523 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.83394674813523 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.83394674813523 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.83394674813523 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.83394674813523 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.16605325186477 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.16605325186477 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.16605325186477 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.16605325186477 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.16605325186477 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.16605325186477 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.16605325186477 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.16605325186477 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.16605325186477 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.66605325186477 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.66605325186477 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.66605325186477 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.66605325186477 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.66605325186477 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.66605325186477 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.66605325186477 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.66605325186477 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.66605325186477 14.007 > 37 55 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 55 56 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 55 57 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 55 58 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 55 59 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 55 60 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 55 61 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 55 62 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 55 63 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 55 64 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 55 65 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 55 66 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 55 67 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 55 68 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 55 69 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 55 70 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 55 71 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 55 72 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 55 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 73 83 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 73 84 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 73 85 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 73 86 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 73 87 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 73 88 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 73 89 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 73 90 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 73 91 Ca 0.16666666666667 0.16666666666667 0.36142163358154 40.078 > 91 92 Ca 0.50000000000000 0.16666666666667 0.36142163358154 40.078 > 91 93 Ca 0.83333333333333 0.16666666666667 0.36142163358154 40.078 > 91 94 Ca 0.16666666666667 0.50000000000000 0.36142163358154 40.078 > 91 95 Ca 0.50000000000000 0.50000000000000 0.36142163358154 40.078 > 91 96 Ca 0.83333333333333 0.50000000000000 0.36142163358154 40.078 > 91 97 Ca 0.16666666666667 0.83333333333333 0.36142163358154 40.078 > 91 98 Ca 0.50000000000000 0.83333333333333 0.36142163358154 40.078 > 91 99 Ca 0.83333333333333 0.83333333333333 0.36142163358154 40.078 > 91 100 Ca 0.16666666666667 0.16666666666667 0.86142163358154 40.078 > 91 101 Ca 0.50000000000000 0.16666666666667 0.86142163358154 40.078 > 91 102 Ca 0.83333333333333 0.16666666666667 0.86142163358154 40.078 > 91 103 Ca 0.16666666666667 0.50000000000000 0.86142163358154 40.078 > 91 104 Ca 0.50000000000000 0.50000000000000 0.86142163358154 40.078 > 91 105 Ca 0.83333333333333 0.50000000000000 0.86142163358154 40.078 > 91 106 Ca 0.16666666666667 0.83333333333333 0.86142163358154 40.078 > 91 107 Ca 0.50000000000000 0.83333333333333 0.86142163358154 40.078 > 91 108 Ca 0.83333333333333 0.83333333333333 0.86142163358154 40.078 > 91 109 Ca 0.16666666666667 0.16666666666667 0.13857836641846 40.078 > 109 110 Ca 0.50000000000000 0.16666666666667 0.13857836641846 40.078 > 109 111 Ca 0.83333333333333 0.16666666666667 0.13857836641846 40.078 > 109 112 Ca 0.16666666666667 0.50000000000000 0.13857836641846 40.078 > 109 113 Ca 0.50000000000000 0.50000000000000 0.13857836641846 40.078 > 109 114 Ca 0.83333333333333 0.50000000000000 0.13857836641846 40.078 > 109 115 Ca 0.16666666666667 0.83333333333333 0.13857836641846 40.078 > 109 116 Ca 0.50000000000000 0.83333333333333 0.13857836641846 40.078 > 109 117 Ca 0.83333333333333 0.83333333333333 0.13857836641846 40.078 > 109 118 Ca 0.16666666666667 0.16666666666667 0.63857836641846 40.078 > 109 119 Ca 0.50000000000000 0.16666666666667 0.63857836641846 40.078 > 109 120 Ca 0.83333333333333 0.16666666666667 0.63857836641846 40.078 > 109 121 Ca 0.16666666666667 0.50000000000000 0.63857836641846 40.078 > 109 122 Ca 0.50000000000000 0.50000000000000 0.63857836641846 40.078 > 109 123 Ca 0.83333333333333 0.50000000000000 0.63857836641846 40.078 > 109 124 Ca 0.16666666666667 0.83333333333333 0.63857836641846 40.078 > 109 125 Ca 0.50000000000000 0.83333333333333 0.63857836641846 40.078 > 109 126 Ca 0.83333333333333 0.83333333333333 0.63857836641846 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5104958 0.0000000 0.0000000 0.0000000 5.5104958 0.0000000 0.0000000 0.0000000 7.6604837 -------------------------- Born effective charges -------------------------- 1 B -0.2811995 0.0000000 0.0000000 0.0000000 -0.2811995 0.0000000 0.0000000 0.0000000 3.3880431 2 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 3 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 4 N -3.3156905 0.0000000 0.0000000 0.0000000 -3.3156905 0.0000000 0.0000000 0.0000000 -4.0534897 5 Ca 2.5610105 0.0000000 0.0000000 0.0000000 2.5610105 0.0000000 0.0000000 0.0000000 2.3826847 6 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 7 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:45:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:45:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.521191130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.521191130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.058297039999999 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 2 N 0.00000000000000 0.00000000000000 0.66789349627047 14.007 3 N 0.00000000000000 0.00000000000000 0.33210650372953 14.007 4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.72284326716308 40.078 7 Ca 0.50000000000000 0.50000000000000 0.27715673283692 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.563573390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.563573390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.116594079999999 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.33333333333333 0.00000000000000 0.25000000000000 10.811 > 1 3 B 0.66666666666667 0.00000000000000 0.25000000000000 10.811 > 1 4 B 0.00000000000000 0.33333333333333 0.25000000000000 10.811 > 1 5 B 0.33333333333333 0.33333333333333 0.25000000000000 10.811 > 1 6 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 > 1 7 B 0.00000000000000 0.66666666666667 0.25000000000000 10.811 > 1 8 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 1 9 B 0.66666666666667 0.66666666666667 0.25000000000000 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 11 B 0.33333333333333 0.00000000000000 0.75000000000000 10.811 > 1 12 B 0.66666666666667 0.00000000000000 0.75000000000000 10.811 > 1 13 B 0.00000000000000 0.33333333333333 0.75000000000000 10.811 > 1 14 B 0.33333333333333 0.33333333333333 0.75000000000000 10.811 > 1 15 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 1 16 B 0.00000000000000 0.66666666666667 0.75000000000000 10.811 > 1 17 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 > 1 18 B 0.66666666666667 0.66666666666667 0.75000000000000 10.811 > 1 19 N 0.00000000000000 0.00000000000000 0.33394674813523 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.33394674813523 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.33394674813523 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.33394674813523 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.33394674813523 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.33394674813523 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.33394674813523 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.33394674813523 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.33394674813523 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.83394674813523 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.83394674813523 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.83394674813523 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.83394674813523 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.83394674813523 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.83394674813523 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.83394674813523 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.83394674813523 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.83394674813523 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.16605325186477 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.16605325186477 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.16605325186477 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.16605325186477 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.16605325186477 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.16605325186477 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.16605325186477 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.16605325186477 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.16605325186477 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.66605325186477 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.66605325186477 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.66605325186477 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.66605325186477 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.66605325186477 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.66605325186477 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.66605325186477 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.66605325186477 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.66605325186477 14.007 > 37 55 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 55 56 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 55 57 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 55 58 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 55 59 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 55 60 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 55 61 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 55 62 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 55 63 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 55 64 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 55 65 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 55 66 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 55 67 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 55 68 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 55 69 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 55 70 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 55 71 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 55 72 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 55 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 73 83 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 73 84 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 73 85 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 73 86 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 73 87 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 73 88 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 73 89 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 73 90 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 73 91 Ca 0.16666666666667 0.16666666666667 0.36142163358154 40.078 > 91 92 Ca 0.50000000000000 0.16666666666667 0.36142163358154 40.078 > 91 93 Ca 0.83333333333333 0.16666666666667 0.36142163358154 40.078 > 91 94 Ca 0.16666666666667 0.50000000000000 0.36142163358154 40.078 > 91 95 Ca 0.50000000000000 0.50000000000000 0.36142163358154 40.078 > 91 96 Ca 0.83333333333333 0.50000000000000 0.36142163358154 40.078 > 91 97 Ca 0.16666666666667 0.83333333333333 0.36142163358154 40.078 > 91 98 Ca 0.50000000000000 0.83333333333333 0.36142163358154 40.078 > 91 99 Ca 0.83333333333333 0.83333333333333 0.36142163358154 40.078 > 91 100 Ca 0.16666666666667 0.16666666666667 0.86142163358154 40.078 > 91 101 Ca 0.50000000000000 0.16666666666667 0.86142163358154 40.078 > 91 102 Ca 0.83333333333333 0.16666666666667 0.86142163358154 40.078 > 91 103 Ca 0.16666666666667 0.50000000000000 0.86142163358154 40.078 > 91 104 Ca 0.50000000000000 0.50000000000000 0.86142163358154 40.078 > 91 105 Ca 0.83333333333333 0.50000000000000 0.86142163358154 40.078 > 91 106 Ca 0.16666666666667 0.83333333333333 0.86142163358154 40.078 > 91 107 Ca 0.50000000000000 0.83333333333333 0.86142163358154 40.078 > 91 108 Ca 0.83333333333333 0.83333333333333 0.86142163358154 40.078 > 91 109 Ca 0.16666666666667 0.16666666666667 0.13857836641846 40.078 > 109 110 Ca 0.50000000000000 0.16666666666667 0.13857836641846 40.078 > 109 111 Ca 0.83333333333333 0.16666666666667 0.13857836641846 40.078 > 109 112 Ca 0.16666666666667 0.50000000000000 0.13857836641846 40.078 > 109 113 Ca 0.50000000000000 0.50000000000000 0.13857836641846 40.078 > 109 114 Ca 0.83333333333333 0.50000000000000 0.13857836641846 40.078 > 109 115 Ca 0.16666666666667 0.83333333333333 0.13857836641846 40.078 > 109 116 Ca 0.50000000000000 0.83333333333333 0.13857836641846 40.078 > 109 117 Ca 0.83333333333333 0.83333333333333 0.13857836641846 40.078 > 109 118 Ca 0.16666666666667 0.16666666666667 0.63857836641846 40.078 > 109 119 Ca 0.50000000000000 0.16666666666667 0.63857836641846 40.078 > 109 120 Ca 0.83333333333333 0.16666666666667 0.63857836641846 40.078 > 109 121 Ca 0.16666666666667 0.50000000000000 0.63857836641846 40.078 > 109 122 Ca 0.50000000000000 0.50000000000000 0.63857836641846 40.078 > 109 123 Ca 0.83333333333333 0.50000000000000 0.63857836641846 40.078 > 109 124 Ca 0.16666666666667 0.83333333333333 0.63857836641846 40.078 > 109 125 Ca 0.50000000000000 0.83333333333333 0.63857836641846 40.078 > 109 126 Ca 0.83333333333333 0.83333333333333 0.63857836641846 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5104958 0.0000000 0.0000000 0.0000000 5.5104958 0.0000000 0.0000000 0.0000000 7.6604837 -------------------------- Born effective charges -------------------------- 1 B -0.2811995 0.0000000 0.0000000 0.0000000 -0.2811995 0.0000000 0.0000000 0.0000000 3.3880431 2 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 3 N -1.7283895 0.0000000 0.0000000 0.0000000 -1.7283895 0.0000000 0.0000000 0.0000000 -3.2750738 4 N -3.3156905 0.0000000 0.0000000 0.0000000 -3.3156905 0.0000000 0.0000000 0.0000000 -4.0534897 5 Ca 2.5610105 0.0000000 0.0000000 0.0000000 2.5610105 0.0000000 0.0000000 0.0000000 2.3826847 6 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 7 Ca 2.2463292 0.0000000 0.0000000 0.0000000 2.2463292 0.0000000 0.0000000 0.0000000 2.4164547 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 6 ] 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: 0.89, Number of G-points: 299, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 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 3.205 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 9.437 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 17.443 ( 0.000 0.000 0.000) 0.000 17.443 ( 0.000 0.000 0.000) 0.000 30.416 ( 0.000 0.000 0.000) 0.000 50.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 28.210 0.000 0.000) 28.210 0.938 ( 45.688 0.000 0.000) 45.688 1.518 ( 74.289 0.000 0.000) 74.289 3.302 ( 9.303 0.000 0.000) 9.303 3.527 ( 27.422 0.000 0.000) 27.422 5.229 ( 5.129 0.000 0.000) 5.129 5.482 ( 23.584 0.000 0.000) 23.584 5.540 ( 2.890 0.000 0.000) 2.890 6.840 ( 4.256 0.000 0.000) 4.256 7.666 ( -0.933 0.000 0.000) 0.933 7.749 ( 5.964 0.000 0.000) 5.964 7.841 ( 15.509 0.000 0.000) 15.509 7.867 ( -2.516 0.000 0.000) 2.516 8.619 ( 1.838 0.000 0.000) 1.838 9.418 ( -1.535 0.000 0.000) 1.535 13.078 ( 6.128 0.000 0.000) 6.128 15.883 ( -2.218 0.000 0.000) 2.218 17.445 ( 0.162 0.000 0.000) 0.162 17.754 ( 0.118 0.000 0.000) 0.118 30.410 ( -0.552 0.000 0.000) 0.552 50.864 ( -7.506 0.000 0.000) 7.506 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 38.483 0.000 0.000) 38.483 1.843 ( 43.350 0.000 0.000) 43.350 3.003 ( 71.839 0.000 0.000) 71.839 3.561 ( 15.620 0.000 0.000) 15.620 4.093 ( 23.261 0.000 0.000) 23.261 5.364 ( 7.598 0.000 0.000) 7.598 5.713 ( 16.224 0.000 0.000) 16.224 6.061 ( 30.223 0.000 0.000) 30.223 6.969 ( 8.420 0.000 0.000) 8.420 7.639 ( -1.721 0.000 0.000) 1.721 7.793 ( -4.743 0.000 0.000) 4.743 7.833 ( 0.269 0.000 0.000) 0.269 8.288 ( 27.648 0.000 0.000) 27.648 8.742 ( 11.740 0.000 0.000) 11.740 9.400 ( 0.616 0.000 0.000) 0.616 13.247 ( 9.975 0.000 0.000) 9.975 15.822 ( -3.670 0.000 0.000) 3.670 17.450 ( 0.293 0.000 0.000) 0.293 17.758 ( 0.239 0.000 0.000) 0.239 30.396 ( -0.770 0.000 0.000) 0.770 50.648 ( -13.443 0.000 0.000) 13.443 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 41.306 0.000 0.000) 41.306 2.689 ( 39.817 0.000 0.000) 39.817 3.908 ( 17.901 0.000 0.000) 17.901 4.377 ( 5.765 0.000 0.000) 5.765 4.418 ( 67.202 0.000 0.000) 67.202 5.512 ( 6.422 0.000 0.000) 6.422 6.195 ( 27.941 0.000 0.000) 27.941 6.598 ( 21.108 0.000 0.000) 21.108 7.175 ( 11.576 0.000 0.000) 11.576 7.598 ( -2.234 0.000 0.000) 2.234 7.680 ( -6.234 0.000 0.000) 6.234 7.751 ( -6.671 0.000 0.000) 6.671 8.901 ( 29.965 0.000 0.000) 29.965 9.089 ( 21.101 0.000 0.000) 21.101 9.490 ( 10.116 0.000 0.000) 10.116 13.461 ( 10.647 0.000 0.000) 10.647 15.742 ( -3.955 0.000 0.000) 3.955 17.457 ( 0.367 0.000 0.000) 0.367 17.764 ( 0.344 0.000 0.000) 0.344 30.381 ( -0.581 0.000 0.000) 0.581 50.338 ( -16.646 0.000 0.000) 16.646 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 41.644 0.000 0.000) 41.644 3.453 ( 35.388 0.000 0.000) 35.388 4.263 ( 16.605 0.000 0.000) 16.605 4.407 ( -1.161 0.000 0.000) 1.161 5.606 ( 2.391 0.000 0.000) 2.391 5.700 ( 57.912 0.000 0.000) 57.912 6.621 ( 7.684 0.000 0.000) 7.684 6.912 ( 11.229 0.000 0.000) 11.229 7.411 ( 9.424 0.000 0.000) 9.424 7.551 ( -2.357 0.000 0.000) 2.357 7.560 ( -3.663 0.000 0.000) 3.663 7.696 ( 5.796 0.000 0.000) 5.796 9.325 ( 10.781 0.000 0.000) 10.781 9.540 ( 22.173 0.000 0.000) 22.173 9.917 ( 30.733 0.000 0.000) 30.733 13.659 ( 8.482 0.000 0.000) 8.482 15.668 ( -3.192 0.000 0.000) 3.192 17.464 ( 0.370 0.000 0.000) 0.370 17.772 ( 0.392 0.000 0.000) 0.392 30.374 ( -0.192 0.000 0.000) 0.192 49.995 ( -16.554 0.000 0.000) 16.554 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.507 ( 39.448 0.000 0.000) 39.448 4.119 ( 30.143 0.000 0.000) 30.143 4.374 ( -1.231 0.000 0.000) 1.231 4.564 ( 12.613 0.000 0.000) 12.613 5.597 ( -3.412 0.000 0.000) 3.412 6.458 ( -19.559 0.000 0.000) 19.559 6.603 ( 23.373 0.000 0.000) 23.373 7.241 ( 29.551 0.000 0.000) 29.551 7.388 ( -5.440 0.000 0.000) 5.440 7.506 ( -2.005 0.000 0.000) 2.005 7.690 ( 10.109 0.000 0.000) 10.109 7.990 ( 18.490 0.000 0.000) 18.490 9.419 ( -0.948 0.000 0.000) 0.948 9.951 ( 17.622 0.000 0.000) 17.622 10.557 ( 29.494 0.000 0.000) 29.494 13.794 ( 4.728 0.000 0.000) 4.728 15.616 ( -1.928 0.000 0.000) 1.928 17.471 ( 0.298 0.000 0.000) 0.298 17.779 ( 0.348 0.000 0.000) 0.348 30.373 ( 0.107 0.000 0.000) 0.107 49.688 ( -13.236 0.000 0.000) 13.236 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.157 ( 15.204 0.000 0.000) 15.204 4.471 ( 19.466 0.000 0.000) 19.466 4.666 ( 23.382 0.000 0.000) 23.382 4.763 ( 6.787 0.000 0.000) 6.787 5.464 ( -9.555 0.000 0.000) 9.555 5.960 ( -27.345 0.000 0.000) 27.345 6.775 ( 1.524 0.000 0.000) 1.524 7.295 ( -3.351 0.000 0.000) 3.351 7.473 ( -1.168 0.000 0.000) 1.168 7.858 ( 5.944 0.000 0.000) 5.944 7.992 ( 36.169 0.000 0.000) 36.169 8.310 ( 11.553 0.000 0.000) 11.553 9.288 ( -11.494 0.000 0.000) 11.494 10.232 ( 9.629 0.000 0.000) 9.629 11.045 ( 17.414 0.000 0.000) 17.414 13.854 ( 1.460 0.000 0.000) 1.460 15.589 ( -0.793 0.000 0.000) 0.793 17.476 ( 0.166 0.000 0.000) 0.166 17.785 ( 0.205 0.000 0.000) 0.205 30.376 ( 0.154 0.000 0.000) 0.154 49.476 ( -7.338 0.000 0.000) 7.338 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.234 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.544 ( -0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.459 ( 0.000 0.000 0.000) 0.000 9.080 ( -0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 11.227 ( 0.000 0.000 0.000) 0.000 13.867 ( 0.000 0.000 0.000) 0.000 15.582 ( 0.000 0.000 0.000) 0.000 17.478 ( 0.000 0.000 0.000) 0.000 17.787 ( 0.000 0.000 0.000) 0.000 30.378 ( 0.000 0.000 0.000) 0.000 49.400 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 22.239 22.239 0.000) 31.450 1.228 ( 30.120 30.120 0.000) 42.596 2.184 ( 52.290 52.290 0.000) 73.949 3.524 ( 14.728 14.728 0.000) 20.828 3.665 ( 17.014 17.014 0.000) 24.061 5.503 ( 11.375 11.375 0.000) 16.087 5.506 ( 15.119 15.119 0.000) 21.382 5.564 ( 3.271 3.271 0.000) 4.625 6.997 ( 9.794 9.794 0.000) 13.851 7.702 ( 0.565 0.565 0.000) 0.799 7.780 ( 4.982 4.982 0.000) 7.046 7.856 ( 8.743 8.743 0.000) 12.365 7.992 ( 4.565 4.565 0.000) 6.456 8.624 ( 1.267 1.267 0.000) 1.792 9.392 ( -2.249 -2.249 0.000) 3.181 13.071 ( 2.372 2.372 0.000) 3.354 15.859 ( -2.343 -2.343 0.000) 3.313 17.449 ( 0.288 0.288 0.000) 0.408 17.750 ( -0.142 -0.142 0.000) 0.201 30.404 ( -0.522 -0.522 0.000) 0.738 50.790 ( -7.175 -7.175 0.000) 10.146 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 35.085 12.866 0.000) 37.370 1.976 ( 40.115 14.462 0.000) 42.642 3.366 ( 61.623 32.464 0.000) 69.651 3.788 ( 13.604 20.227 0.000) 24.376 4.122 ( 20.835 2.897 0.000) 21.036 5.585 ( 4.804 19.253 0.000) 19.843 5.738 ( 15.579 3.000 0.000) 15.865 6.073 ( 29.321 1.741 0.000) 29.373 7.186 ( 9.526 18.329 0.000) 20.657 7.677 ( -2.245 1.641 0.000) 2.781 7.880 ( 1.867 6.016 0.000) 6.299 7.930 ( -2.743 12.772 0.000) 13.064 8.295 ( 25.610 0.507 0.000) 25.615 8.730 ( 10.754 -0.802 0.000) 10.784 9.354 ( -0.552 -4.314 0.000) 4.349 13.188 ( 8.308 -3.989 0.000) 9.216 15.793 ( -3.932 -2.729 0.000) 4.786 17.456 ( 0.353 0.504 0.000) 0.615 17.751 ( 0.145 -0.557 0.000) 0.575 30.391 ( -0.732 -0.454 0.000) 0.861 50.584 ( -12.850 -6.250 0.000) 14.290 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 39.222 7.218 0.000) 39.880 2.785 ( 38.821 9.633 0.000) 39.998 4.080 ( 14.470 14.376 0.000) 20.397 4.396 ( 6.894 3.433 0.000) 7.702 4.621 ( 60.943 19.117 0.000) 63.871 5.680 ( 4.150 14.878 0.000) 15.446 6.187 ( 25.528 -0.779 0.000) 25.540 6.595 ( 20.604 0.441 0.000) 20.609 7.399 ( 11.390 20.524 0.000) 23.472 7.624 ( -2.453 0.489 0.000) 2.501 7.830 ( -5.516 9.439 0.000) 10.933 7.832 ( -6.361 13.877 0.000) 15.265 8.877 ( 28.324 -2.276 0.000) 28.415 9.063 ( 20.678 -2.487 0.000) 20.827 9.423 ( 9.587 -6.438 0.000) 11.548 13.376 ( 9.577 -7.546 0.000) 12.193 15.707 ( -4.355 -3.395 0.000) 5.522 17.463 ( 0.410 0.633 0.000) 0.754 17.755 ( 0.303 -0.751 0.000) 0.810 30.377 ( -0.559 -0.396 0.000) 0.685 50.287 ( -15.912 -4.925 0.000) 16.656 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 40.245 3.622 0.000) 40.407 3.534 ( 34.806 7.790 0.000) 35.667 4.312 ( 5.794 0.925 0.000) 5.868 4.509 ( 7.921 13.558 0.000) 15.702 5.684 ( 13.657 7.941 0.000) 15.798 5.849 ( 40.924 13.275 0.000) 43.023 6.569 ( 6.721 -4.927 0.000) 8.334 6.903 ( 11.086 0.154 0.000) 11.087 7.614 ( 5.278 17.983 0.000) 18.741 7.644 ( 6.084 3.671 0.000) 7.106 7.708 ( -1.365 14.372 0.000) 14.437 7.722 ( -2.812 7.576 0.000) 8.081 9.264 ( 9.670 -5.894 0.000) 11.324 9.507 ( 21.919 -3.182 0.000) 22.148 9.852 ( 30.550 -6.300 0.000) 31.192 13.555 ( 7.673 -9.803 0.000) 12.449 15.624 ( -3.687 -4.299 0.000) 5.663 17.472 ( 0.406 0.725 0.000) 0.831 17.762 ( 0.376 -0.838 0.000) 0.919 30.370 ( -0.195 -0.381 0.000) 0.427 49.959 ( -15.822 -3.460 0.000) 16.195 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.519 ( 38.586 1.164 0.000) 38.604 4.190 ( 29.687 6.669 0.000) 30.426 4.337 ( -0.740 -2.382 0.000) 2.495 4.719 ( 10.623 13.980 0.000) 17.558 5.683 ( -4.285 7.847 0.000) 8.941 6.417 ( -18.366 -3.918 0.000) 18.780 6.655 ( 21.342 5.164 0.000) 21.958 7.203 ( 23.942 -1.253 0.000) 23.975 7.538 ( -2.085 11.987 0.000) 12.167 7.628 ( -2.768 11.543 0.000) 11.870 7.871 ( 9.305 17.015 0.000) 19.393 7.961 ( 17.734 -2.675 0.000) 17.935 9.352 ( -0.613 -6.310 0.000) 6.340 9.913 ( 17.403 -3.668 0.000) 17.786 10.481 ( 28.896 -7.302 0.000) 29.804 13.676 ( 4.162 -11.342 0.000) 12.081 15.562 ( -2.406 -5.287 0.000) 5.809 17.479 ( 0.327 0.797 0.000) 0.861 17.770 ( 0.345 -0.874 0.000) 0.939 30.369 ( 0.089 -0.407 0.000) 0.416 49.666 ( -12.646 -2.139 0.000) 12.826 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.178 ( 16.180 1.994 0.000) 16.303 4.394 ( 15.103 -5.952 0.000) 16.233 4.730 ( 23.101 5.917 0.000) 23.846 4.911 ( 8.747 12.807 0.000) 15.509 5.535 ( -9.990 6.687 0.000) 12.022 5.941 ( -26.573 -1.779 0.000) 26.632 6.811 ( 1.354 3.603 0.000) 3.849 7.359 ( -2.746 5.794 0.000) 6.411 7.586 ( -1.405 10.698 0.000) 10.790 7.975 ( 26.913 1.952 0.000) 26.984 8.033 ( 11.140 12.996 0.000) 17.117 8.270 ( 11.163 -3.894 0.000) 11.823 9.238 ( -10.277 -4.702 0.000) 11.302 10.190 ( 9.495 -4.030 0.000) 10.315 10.959 ( 17.081 -8.219 0.000) 18.956 13.728 ( 1.166 -12.267 0.000) 12.323 15.527 ( -1.094 -6.083 0.000) 6.181 17.485 ( 0.183 0.845 0.000) 0.864 17.776 ( 0.206 -0.884 0.000) 0.908 30.371 ( 0.138 -0.445 0.000) 0.466 49.463 ( -7.009 -1.221 0.000) 7.115 ======================= Grid point 22 (15/144) ======================= q-point: (-0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.247 ( 0.000 1.289 0.000) 1.289 4.694 ( 0.000 -7.467 0.000) 7.467 5.040 ( 0.000 5.516 0.000) 5.516 5.094 ( 0.000 14.404 0.000) 14.404 5.359 ( 0.000 6.419 0.000) 6.419 5.524 ( -0.000 -1.808 0.000) 1.808 6.818 ( 0.000 3.456 0.000) 3.456 7.326 ( 0.000 6.131 0.000) 6.131 7.572 ( 0.000 10.503 0.000) 10.503 8.074 ( 0.000 14.249 0.000) 14.249 8.386 ( 0.000 -4.286 0.000) 4.286 8.411 ( 0.000 -4.466 0.000) 4.466 9.055 ( -0.000 -2.092 0.000) 2.092 10.288 ( 0.000 -4.167 0.000) 4.167 11.138 ( 0.000 -8.538 0.000) 8.538 13.737 ( 0.000 -12.579 0.000) 12.579 15.516 ( 0.000 -6.392 0.000) 6.392 17.487 ( 0.000 0.862 0.000) 0.862 17.778 ( 0.000 -0.886 0.000) 0.886 30.373 ( 0.000 -0.463 0.000) 0.463 49.391 ( 0.000 -0.893 0.000) 0.893 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 25.393 25.393 0.000) 35.911 2.431 ( 28.904 28.904 0.000) 40.876 4.176 ( 6.459 6.459 0.000) 9.134 4.181 ( 45.397 45.397 0.000) 64.201 4.287 ( 21.485 21.485 0.000) 30.384 5.868 ( 10.692 10.692 0.000) 15.120 5.937 ( 8.631 8.631 0.000) 12.206 6.237 ( 18.600 18.600 0.000) 26.304 7.587 ( 19.103 19.103 0.000) 27.015 7.661 ( -2.655 -2.655 0.000) 3.755 8.056 ( 8.211 8.211 0.000) 11.613 8.226 ( 6.605 6.605 0.000) 9.341 8.351 ( 14.085 14.085 0.000) 19.920 8.755 ( 5.352 5.352 0.000) 7.568 9.251 ( -4.731 -4.731 0.000) 6.690 13.148 ( 0.616 0.616 0.000) 0.872 15.716 ( -4.729 -4.729 0.000) 6.687 17.467 ( 0.617 0.617 0.000) 0.872 17.741 ( -0.311 -0.311 0.000) 0.440 30.379 ( -0.649 -0.649 0.000) 0.918 50.403 ( -11.196 -11.196 0.000) 15.834 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 32.432 15.427 0.000) 35.914 3.080 ( 33.638 19.168 0.000) 38.717 4.262 ( 3.200 2.487 0.000) 4.053 4.682 ( 15.375 23.968 0.000) 28.476 5.138 ( 47.485 30.333 0.000) 56.347 6.009 ( 1.605 14.636 0.000) 14.723 6.169 ( 17.245 -0.680 0.000) 17.258 6.662 ( 18.812 7.298 0.000) 20.178 7.601 ( -2.286 -2.164 0.000) 3.148 7.919 ( 13.186 28.054 0.000) 30.998 8.117 ( -1.894 17.013 0.000) 17.118 8.184 ( -5.653 19.813 0.000) 20.604 8.816 ( 22.964 -3.494 0.000) 23.229 9.003 ( 18.217 -2.627 0.000) 18.406 9.243 ( 7.728 -10.517 0.000) 13.051 13.203 ( 4.188 -8.393 0.000) 9.380 15.610 ( -5.546 -6.058 0.000) 8.213 17.480 ( 0.609 0.933 0.000) 1.114 17.738 ( 0.025 -0.808 0.000) 0.808 30.367 ( -0.521 -0.591 0.000) 0.788 50.145 ( -13.861 -8.820 0.000) 16.429 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 35.401 7.620 0.000) 36.212 3.754 ( 32.168 13.496 0.000) 34.885 4.305 ( 0.992 -0.422 0.000) 1.078 4.925 ( 9.486 25.329 0.000) 27.047 5.905 ( 10.055 12.590 0.000) 16.112 6.182 ( 31.886 18.428 0.000) 36.828 6.428 ( 4.488 -8.817 0.000) 9.894 6.953 ( 10.558 5.214 0.000) 11.775 7.632 ( 7.019 -2.053 0.000) 7.313 7.989 ( -8.392 17.960 0.000) 19.824 8.038 ( -4.611 19.784 0.000) 20.314 8.171 ( 7.666 29.029 0.000) 30.024 9.097 ( 7.338 -10.084 0.000) 12.472 9.417 ( 20.940 -5.461 0.000) 21.640 9.676 ( 29.951 -10.429 0.000) 31.715 13.293 ( 4.140 -15.101 0.000) 15.659 15.499 ( -5.128 -7.807 0.000) 9.340 17.492 ( 0.551 1.185 0.000) 1.307 17.741 ( 0.227 -1.146 0.000) 1.168 30.359 ( -0.221 -0.605 0.000) 0.644 49.860 ( -13.774 -6.191 0.000) 15.102 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 34.957 1.420 0.000) 34.986 4.308 ( -0.444 0.101 0.000) 0.456 4.368 ( 28.109 10.310 0.000) 29.940 5.089 ( 7.015 21.453 0.000) 22.571 5.880 ( -5.740 10.565 0.000) 12.023 6.307 ( -14.832 -6.669 0.000) 16.262 6.809 ( 16.281 9.739 0.000) 18.972 7.218 ( 20.733 2.671 0.000) 20.905 7.825 ( -4.769 15.553 0.000) 16.268 7.846 ( 8.504 -1.863 0.000) 8.706 7.983 ( 2.614 15.765 0.000) 15.980 8.315 ( 6.002 24.190 0.000) 24.924 9.185 ( 1.039 -8.951 0.000) 9.011 9.807 ( 16.730 -6.659 0.000) 18.007 10.279 ( 27.443 -11.866 0.000) 29.899 13.357 ( 1.981 -19.408 0.000) 19.509 15.408 ( -3.775 -9.665 0.000) 10.376 17.502 ( 0.426 1.362 0.000) 1.427 17.747 ( 0.273 -1.340 0.000) 1.368 30.357 ( 0.025 -0.681 0.000) 0.681 49.604 ( -11.000 -3.822 0.000) 11.645 ======================= Grid point 36 (20/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.202 ( 27.292 -3.017 0.000) 27.458 4.297 ( -0.015 0.121 0.000) 0.122 4.884 ( 22.251 8.583 0.000) 23.849 5.226 ( 7.342 16.802 0.000) 18.336 5.709 ( -10.803 9.556 0.000) 14.422 5.906 ( -22.865 -0.666 0.000) 22.875 6.921 ( 0.680 7.115 0.000) 7.147 7.489 ( 1.078 5.692 0.000) 5.794 7.864 ( -1.307 14.144 0.000) 14.204 8.005 ( 21.335 3.623 0.000) 21.640 8.172 ( 9.267 -3.817 0.000) 10.022 8.407 ( 2.786 19.242 0.000) 19.443 9.129 ( -6.059 -4.304 0.000) 7.432 10.073 ( 9.111 -7.376 0.000) 11.722 10.733 ( 16.267 -13.131 0.000) 20.906 13.375 ( 0.108 -21.798 0.000) 21.799 15.349 ( -1.948 -11.135 0.000) 11.304 17.509 ( 0.235 1.467 0.000) 1.486 17.751 ( 0.177 -1.438 0.000) 1.449 30.359 ( 0.088 -0.766 0.000) 0.771 49.428 ( -6.092 -2.177 0.000) 6.469 ======================= Grid point 37 (21/144) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.288 ( 0.000 2.684 0.000) 2.684 4.533 ( 0.000 -8.433 0.000) 8.433 5.182 ( 0.000 7.804 0.000) 7.804 5.446 ( 0.000 19.985 0.000) 19.985 5.482 ( -0.000 -2.040 0.000) 2.040 5.527 ( 0.000 9.344 0.000) 9.344 6.922 ( 0.000 6.665 0.000) 6.665 7.479 ( 0.000 7.783 0.000) 7.783 7.850 ( 0.000 15.077 0.000) 15.077 8.271 ( 0.000 -5.877 0.000) 5.877 8.307 ( 0.000 -4.626 0.000) 4.626 8.417 ( 0.000 16.210 0.000) 16.210 9.029 ( -0.000 1.256 0.000) 1.256 10.167 ( 0.000 -7.628 0.000) 7.628 10.903 ( 0.000 -13.589 0.000) 13.589 13.374 ( 0.000 -22.571 0.000) 22.571 15.330 ( 0.000 -11.699 0.000) 11.699 17.511 ( 0.000 1.503 0.000) 1.503 17.753 ( 0.000 -1.467 0.000) 1.467 30.360 ( 0.000 -0.803 0.000) 0.803 49.365 ( 0.000 -1.589 0.000) 1.589 ======================= Grid point 48 (22/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 22.384 22.384 0.000) 31.655 3.537 ( 25.093 25.093 0.000) 35.487 4.289 ( 1.133 1.133 0.000) 1.602 5.173 ( 21.341 21.341 0.000) 30.181 5.785 ( 31.024 31.024 0.000) 43.874 6.173 ( 1.416 1.416 0.000) 2.003 6.217 ( 7.562 7.562 0.000) 10.694 6.886 ( 12.903 12.903 0.000) 18.248 7.561 ( -1.150 -1.150 0.000) 1.627 8.354 ( 10.472 10.472 0.000) 14.809 8.416 ( 9.241 9.241 0.000) 13.068 8.645 ( 20.805 20.805 0.000) 29.423 8.757 ( 0.585 0.585 0.000) 0.827 9.023 ( 7.098 7.098 0.000) 10.039 9.082 ( 0.163 0.163 0.000) 0.230 13.061 ( -5.425 -5.425 0.000) 7.672 15.470 ( -7.457 -7.457 0.000) 10.545 17.499 ( 0.957 0.957 0.000) 1.353 17.725 ( -0.475 -0.475 0.000) 0.672 30.355 ( -0.527 -0.527 0.000) 0.746 49.941 ( -10.911 -10.911 0.000) 15.431 ======================= Grid point 49 (23/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 26.640 11.692 0.000) 29.093 4.066 ( 26.375 16.894 0.000) 31.321 4.318 ( 1.712 1.972 0.000) 2.611 5.470 ( 7.643 26.970 0.000) 28.033 6.129 ( 1.841 8.214 0.000) 8.417 6.218 ( 1.673 -11.672 0.000) 11.792 6.577 ( 28.204 20.337 0.000) 34.772 7.111 ( 8.623 9.631 0.000) 12.927 7.585 ( 4.248 -2.325 0.000) 4.842 8.332 ( -9.372 14.944 0.000) 17.639 8.460 ( -2.545 20.432 0.000) 20.590 8.671 ( -1.827 6.521 0.000) 6.772 8.972 ( 9.041 9.180 0.000) 12.884 9.303 ( 17.779 -5.052 0.000) 18.483 9.473 ( 30.026 -7.279 0.000) 30.895 12.978 ( -3.121 -15.272 0.000) 15.587 15.317 ( -7.356 -9.865 0.000) 12.305 17.518 ( 0.829 1.321 0.000) 1.559 17.719 ( -0.134 -0.976 0.000) 0.986 30.346 ( -0.308 -0.614 0.000) 0.687 49.717 ( -10.830 -7.648 0.000) 13.258 ======================= Grid point 50 (24/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.576 ( 27.107 1.639 0.000) 27.157 4.355 ( 1.763 4.512 0.000) 4.844 4.587 ( 24.639 10.912 0.000) 26.948 5.528 ( -0.453 19.390 0.000) 19.396 6.071 ( -6.382 7.403 0.000) 9.774 6.176 ( -6.400 -4.548 0.000) 7.851 7.035 ( 10.614 12.050 0.000) 16.058 7.306 ( 14.600 5.737 0.000) 15.686 7.730 ( 8.925 -7.195 0.000) 11.464 8.138 ( -6.762 14.305 0.000) 15.822 8.394 ( -2.999 21.620 0.000) 21.827 8.650 ( -0.649 2.788 0.000) 2.862 9.118 ( 4.910 5.902 0.000) 7.677 9.652 ( 15.444 -8.285 0.000) 17.526 10.062 ( 26.290 -6.616 0.000) 27.109 12.923 ( -2.522 -22.547 0.000) 22.687 15.181 ( -5.827 -12.326 0.000) 13.634 17.532 ( 0.608 1.599 0.000) 1.711 17.719 ( 0.057 -1.346 0.000) 1.347 30.342 ( -0.097 -0.759 0.000) 0.765 49.516 ( -8.636 -4.710 0.000) 9.837 ======================= Grid point 51 (25/144) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.079 ( 20.920 -6.560 0.000) 21.925 4.383 ( 0.712 5.830 0.000) 5.873 5.052 ( 20.621 7.476 0.000) 21.935 5.492 ( -2.535 6.758 0.000) 7.218 5.885 ( -11.496 6.847 0.000) 13.381 5.995 ( -9.529 11.627 0.000) 15.033 7.092 ( -0.536 9.432 0.000) 9.447 7.552 ( 5.391 0.714 0.000) 5.438 7.890 ( 5.780 -9.309 0.000) 10.957 8.151 ( 7.989 10.196 0.000) 12.953 8.357 ( -0.571 19.155 0.000) 19.164 8.625 ( -2.258 0.162 0.000) 2.264 9.169 ( 0.567 7.681 0.000) 7.702 9.900 ( 8.508 -9.456 0.000) 12.720 10.494 ( 15.358 -7.823 0.000) 17.236 12.875 ( -2.020 -26.705 0.000) 26.782 15.088 ( -3.205 -14.215 0.000) 14.572 17.542 ( 0.323 1.759 0.000) 1.788 17.720 ( 0.079 -1.555 0.000) 1.557 30.342 ( 0.001 -0.893 0.000) 0.893 49.378 ( -4.776 -2.674 0.000) 5.474 ======================= Grid point 52 (26/144) ======================= q-point: (-0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.351 ( -0.001 3.381 0.000) 3.381 4.355 ( 0.001 -8.868 0.000) 8.868 5.331 ( 0.000 6.370 0.000) 6.370 5.456 ( -0.000 -0.108 0.000) 0.108 5.698 ( -0.000 6.423 0.000) 6.423 5.880 ( 0.000 22.130 0.000) 22.130 7.081 ( 0.000 8.796 0.000) 8.796 7.585 ( 0.000 1.866 0.000) 1.866 7.948 ( 0.000 -8.430 0.000) 8.430 8.286 ( 0.000 3.793 0.000) 3.793 8.356 ( 0.000 16.716 0.000) 16.716 8.580 ( -0.000 -0.258 0.000) 0.258 9.169 ( 0.000 9.783 0.000) 9.783 9.987 ( 0.000 -9.805 0.000) 9.805 10.654 ( 0.000 -8.420 0.000) 8.420 12.852 ( 0.000 -28.047 0.000) 28.047 15.055 ( 0.000 -14.930 0.000) 14.930 17.545 ( 0.000 1.809 0.000) 1.809 17.721 ( 0.000 -1.620 0.000) 1.620 30.342 ( 0.000 -0.947 0.000) 0.947 49.329 ( 0.000 -1.947 0.000) 1.947 ======================= Grid point 64 (27/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 15.196 15.196 0.000) 21.490 4.385 ( 4.363 4.363 0.000) 6.171 4.427 ( 18.404 18.404 0.000) 26.028 5.964 ( 17.185 17.185 0.000) 24.303 5.965 ( -9.639 -9.639 0.000) 13.632 6.217 ( 0.507 0.507 0.000) 0.718 6.986 ( 19.017 19.017 0.000) 26.894 7.297 ( 7.680 7.680 0.000) 10.862 7.551 ( -0.623 -0.623 0.000) 0.882 8.483 ( -8.397 -8.397 0.000) 11.875 8.584 ( 3.839 3.839 0.000) 5.429 8.783 ( 8.611 8.611 0.000) 12.177 9.163 ( -0.392 -0.392 0.000) 0.555 9.276 ( 4.897 4.897 0.000) 6.926 9.646 ( 24.471 24.471 0.000) 34.608 12.693 ( -12.514 -12.514 0.000) 17.698 15.112 ( -10.041 -10.041 0.000) 14.200 17.544 ( 1.185 1.185 0.000) 1.676 17.703 ( -0.618 -0.618 0.000) 0.873 30.335 ( -0.467 -0.467 0.000) 0.660 49.560 ( -7.575 -7.575 0.000) 10.713 ======================= Grid point 65 (28/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( 17.070 3.947 0.000) 17.521 4.475 ( 3.724 6.573 0.000) 7.554 4.805 ( 18.699 10.567 0.000) 21.478 5.713 ( -11.236 -2.149 0.000) 11.439 6.154 ( -6.721 0.349 0.000) 6.730 6.261 ( 8.387 13.535 0.000) 15.923 7.269 ( 6.140 10.267 0.000) 11.963 7.431 ( 7.316 5.913 0.000) 9.407 7.575 ( 3.096 -7.666 0.000) 8.267 8.328 ( -3.702 1.923 0.000) 4.172 8.620 ( -1.119 2.216 0.000) 2.482 8.814 ( -2.471 18.868 0.000) 19.029 9.170 ( 1.889 -5.319 0.000) 5.645 9.487 ( 12.557 -7.446 0.000) 14.599 10.152 ( 22.731 15.242 0.000) 27.368 12.474 ( -9.037 -20.927 0.000) 22.795 14.924 ( -8.206 -12.666 0.000) 15.092 17.565 ( 0.855 1.510 0.000) 1.735 17.694 ( -0.281 -1.060 0.000) 1.097 30.328 ( -0.273 -0.664 0.000) 0.718 49.420 ( -6.028 -4.652 0.000) 7.614 ======================= Grid point 66 (29/144) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( 15.764 -3.876 0.000) 16.234 4.495 ( -2.613 4.501 0.000) 5.204 5.177 ( 17.540 4.866 0.000) 18.202 5.540 ( -5.327 0.747 0.000) 5.379 5.954 ( -12.374 -0.575 0.000) 12.387 6.329 ( -0.191 18.495 0.000) 18.496 7.286 ( -1.473 9.158 0.000) 9.275 7.556 ( 3.494 0.529 0.000) 3.533 7.655 ( 3.840 -12.899 0.000) 13.459 8.350 ( 4.772 6.288 0.000) 7.894 8.571 ( -3.371 -0.536 0.000) 3.413 8.760 ( -2.114 19.263 0.000) 19.379 9.211 ( 1.542 -6.140 0.000) 6.331 9.701 ( 7.665 -9.804 0.000) 12.445 10.523 ( 13.179 10.816 0.000) 17.049 12.329 ( -5.191 -26.233 0.000) 26.742 14.791 ( -4.622 -14.608 0.000) 15.321 17.578 ( 0.434 1.703 0.000) 1.758 17.691 ( -0.078 -1.334 0.000) 1.336 30.324 ( -0.114 -0.828 0.000) 0.835 49.323 ( -3.328 -2.631 0.000) 4.242 ======================= Grid point 67 (30/144) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.186 ( 0.000 -7.518 0.000) 7.518 4.414 ( 0.000 2.511 0.000) 2.511 5.427 ( 0.000 3.050 0.000) 3.050 5.491 ( -0.000 3.840 0.000) 3.840 5.753 ( -0.000 -1.386 0.000) 1.386 6.316 ( 0.000 20.223 0.000) 20.223 7.266 ( 0.000 9.123 0.000) 9.123 7.585 ( 0.000 -0.356 0.000) 0.356 7.698 ( 0.000 -14.372 0.000) 14.372 8.442 ( 0.000 10.051 0.000) 10.051 8.504 ( -0.000 -5.787 0.000) 5.787 8.738 ( 0.000 18.842 0.000) 18.842 9.226 ( 0.000 -5.635 0.000) 5.635 9.780 ( 0.000 -10.253 0.000) 10.253 10.661 ( 0.000 9.281 0.000) 9.281 12.274 ( 0.000 -27.999 0.000) 27.999 14.743 ( 0.000 -15.327 0.000) 15.327 17.582 ( 0.000 1.759 0.000) 1.759 17.690 ( 0.000 -1.417 0.000) 1.417 30.323 ( 0.000 -0.891 0.000) 0.891 49.289 ( 0.000 -1.909 0.000) 1.909 ======================= Grid point 80 (31/144) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.747 ( 7.726 7.726 0.000) 10.927 4.578 ( 2.314 2.314 0.000) 3.272 5.022 ( 11.054 11.054 0.000) 15.633 5.615 ( -4.307 -4.307 0.000) 6.091 6.078 ( -7.671 -7.671 0.000) 10.848 6.545 ( 11.348 11.348 0.000) 16.048 7.418 ( 3.744 3.744 0.000) 5.294 7.439 ( -5.053 -5.053 0.000) 7.145 7.531 ( 4.042 4.042 0.000) 5.716 8.308 ( -0.326 -0.326 0.000) 0.461 8.716 ( 2.770 2.770 0.000) 3.917 9.020 ( -5.433 -5.433 0.000) 7.684 9.099 ( 6.746 6.746 0.000) 9.540 9.401 ( 1.332 1.332 0.000) 1.883 10.520 ( 17.995 17.995 0.000) 25.449 12.097 ( -15.846 -15.846 0.000) 22.410 14.685 ( -10.433 -10.433 0.000) 14.755 17.592 ( 1.127 1.127 0.000) 1.594 17.676 ( -0.652 -0.652 0.000) 0.921 30.316 ( -0.467 -0.467 0.000) 0.660 49.334 ( -3.690 -3.690 0.000) 5.219 ======================= Grid point 81 (32/144) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.930 ( 9.593 0.032 0.000) 9.593 4.540 ( -5.489 -0.286 0.000) 5.496 5.259 ( 12.264 3.640 0.000) 12.793 5.588 ( 1.213 4.530 0.000) 4.689 5.863 ( -12.652 -7.774 0.000) 14.850 6.674 ( 1.818 14.499 0.000) 14.613 7.389 ( -0.187 -12.774 0.000) 12.775 7.444 ( -0.032 6.145 0.000) 6.145 7.589 ( 1.570 2.692 0.000) 3.117 8.335 ( 2.079 -4.724 0.000) 5.161 8.684 ( -3.463 8.158 0.000) 8.862 9.008 ( 2.029 -10.726 0.000) 10.916 9.108 ( -2.125 14.492 0.000) 14.647 9.517 ( 6.307 -7.972 0.000) 10.165 10.819 ( 10.651 15.378 0.000) 18.706 11.845 ( -8.747 -20.702 0.000) 22.474 14.516 ( -5.907 -12.018 0.000) 13.391 17.609 ( 0.557 1.330 0.000) 1.442 17.667 ( -0.255 -0.926 0.000) 0.960 30.309 ( -0.235 -0.619 0.000) 0.662 49.275 ( -2.033 -2.079 0.000) 2.908 ======================= Grid point 82 (33/144) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( 0.000 -4.775 0.000) 4.775 4.448 ( 0.000 0.858 0.000) 0.858 5.458 ( 0.000 0.248 0.000) 0.248 5.612 ( 0.000 7.770 0.000) 7.770 5.655 ( -0.000 -7.240 0.000) 7.240 6.679 ( 0.000 15.061 0.000) 15.061 7.395 ( 0.000 -14.984 0.000) 14.984 7.442 ( 0.000 8.033 0.000) 8.033 7.602 ( 0.000 1.985 0.000) 1.985 8.360 ( 0.000 -8.522 0.000) 8.522 8.644 ( 0.000 9.123 0.000) 9.123 9.034 ( 0.000 -10.172 0.000) 10.172 9.082 ( 0.000 14.541 0.000) 14.541 9.585 ( 0.000 -8.638 0.000) 8.638 10.930 ( 0.000 14.442 0.000) 14.442 11.754 ( 0.000 -22.416 0.000) 22.416 14.455 ( 0.000 -12.591 0.000) 12.591 17.614 ( 0.000 1.386 0.000) 1.386 17.665 ( 0.000 -1.006 0.000) 1.006 30.307 ( 0.000 -0.677 0.000) 0.677 49.254 ( 0.000 -1.505 0.000) 1.505 ======================= Grid point 96 (34/144) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( 2.361 2.361 0.000) 3.338 4.496 ( -3.204 -3.204 0.000) 4.532 5.342 ( 5.003 5.003 0.000) 7.076 5.673 ( -10.028 -10.028 0.000) 14.182 5.707 ( 6.082 6.082 0.000) 8.602 6.885 ( 5.464 5.464 0.000) 7.727 7.173 ( -7.069 -7.069 0.000) 9.997 7.541 ( 3.789 3.789 0.000) 5.359 7.640 ( 1.541 1.541 0.000) 2.180 8.227 ( -5.087 -5.087 0.000) 7.195 8.808 ( 1.702 1.702 0.000) 2.407 8.861 ( -1.516 -1.516 0.000) 2.143 9.315 ( 3.749 3.749 0.000) 5.302 9.409 ( -0.527 -0.527 0.000) 0.745 11.078 ( 9.289 9.289 0.000) 13.137 11.514 ( -11.454 -11.454 0.000) 16.198 14.321 ( -6.793 -6.793 0.000) 9.606 17.630 ( 0.694 0.694 0.000) 0.982 17.654 ( -0.432 -0.432 0.000) 0.610 30.299 ( -0.327 -0.327 0.000) 0.462 49.241 ( -1.143 -1.143 0.000) 1.616 ======================= Grid point 97 (35/144) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( 0.000 -2.016 0.000) 2.016 4.454 ( 0.000 -0.016 0.000) 0.016 5.450 ( 0.001 -0.660 0.000) 0.660 5.509 ( -0.000 -6.096 0.000) 6.096 5.780 ( 0.000 7.703 0.000) 7.703 6.914 ( 0.000 7.912 0.000) 7.912 7.120 ( -0.000 -11.151 0.000) 11.151 7.589 ( 0.000 6.377 0.000) 6.377 7.647 ( -0.000 1.979 0.000) 1.979 8.168 ( 0.000 -9.419 0.000) 9.419 8.792 ( 0.000 5.110 0.000) 5.110 8.884 ( 0.000 -4.297 0.000) 4.297 9.312 ( 0.000 7.828 0.000) 7.828 9.444 ( 0.000 -4.972 0.000) 4.972 11.175 ( 0.001 8.786 0.000) 8.786 11.394 ( -0.000 -12.401 0.000) 12.401 14.251 ( 0.000 -7.106 0.000) 7.106 17.637 ( 0.000 0.762 0.000) 0.762 17.650 ( 0.000 -0.513 0.000) 0.513 30.296 ( 0.000 -0.362 0.000) 0.362 49.230 ( 0.000 -0.826 0.000) 0.826 ======================= Grid point 119 (36/144) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.973 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 7.669 ( 0.000 0.000 0.000) 0.000 7.669 ( 0.000 0.000 0.000) 0.000 8.051 ( -0.000 -0.000 0.000) 0.000 8.844 ( 0.000 0.000 0.000) 0.000 8.844 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 11.267 ( 0.000 0.000 0.000) 0.000 11.267 ( 0.000 0.000 0.000) 0.001 14.178 ( 0.000 0.000 0.000) 0.000 17.644 ( 0.000 0.000 0.000) 0.000 17.644 ( 0.000 0.000 0.000) 0.000 30.292 ( 0.000 0.000 0.000) 0.000 49.221 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 225 (37/144) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 -0.000 12.750) 12.750 0.289 ( 0.000 0.000 12.750) 12.750 1.530 ( -0.000 0.000 72.387) 72.387 3.144 ( 0.000 0.000 -5.356) 5.356 3.144 ( 0.000 0.000 -5.356) 5.356 5.188 ( 0.000 -0.000 1.133) 1.133 5.188 ( 0.000 0.000 1.133) 1.133 6.366 ( -0.000 -0.000 -22.786) 22.786 6.778 ( 0.000 0.000 -1.634) 1.634 6.778 ( 0.000 -0.000 -1.634) 1.634 7.685 ( 0.000 0.000 0.850) 0.850 7.685 ( 0.000 -0.000 0.850) 0.850 7.883 ( -0.000 0.000 -0.926) 0.926 7.883 ( -0.000 0.000 -0.926) 0.926 8.554 ( 0.000 0.000 -17.954) 17.954 9.832 ( 0.000 0.000 24.911) 24.911 17.447 ( 0.000 0.000 0.317) 0.317 17.447 ( 0.000 0.000 0.317) 0.317 18.674 ( 0.000 0.000 2.185) 2.185 30.409 ( 0.000 0.000 -0.573) 0.573 52.239 ( 0.000 0.000 3.146) 3.146 ======================= Grid point 226 (38/144) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 43.618 0.000 3.710) 43.775 1.283 ( 27.948 0.000 32.273) 42.692 1.728 ( 45.378 0.000 35.246) 57.458 3.245 ( 9.662 0.000 -5.030) 10.893 3.504 ( 29.840 0.000 -1.560) 29.881 5.243 ( 5.095 0.000 1.112) 5.215 5.452 ( 21.302 0.000 -0.349) 21.305 5.793 ( -6.710 0.000 10.811) 12.724 6.821 ( 4.219 0.000 -1.670) 4.537 7.649 ( 13.627 0.000 -11.892) 18.086 7.675 ( -1.006 0.000 0.777) 1.271 7.787 ( 12.452 0.000 -3.730) 12.998 7.858 ( -2.443 0.000 -0.855) 2.589 8.572 ( 4.820 0.000 -6.832) 8.361 8.761 ( 38.817 0.000 -60.116) 71.559 10.599 ( 76.506 0.000 -35.818) 84.475 17.234 ( -23.104 0.000 17.749) 29.135 17.449 ( 0.147 0.000 0.303) 0.337 18.186 ( -26.281 0.000 27.330) 37.916 30.385 ( -1.528 0.000 -1.132) 1.902 51.653 ( -37.618 0.000 32.157) 49.489 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 20.787 0.000 43.383) 48.106 1.863 ( 42.681 0.000 1.762) 42.717 3.043 ( 68.556 0.000 3.663) 68.654 3.514 ( 16.276 0.000 -4.117) 16.789 4.119 ( 26.041 0.000 3.526) 26.278 5.376 ( 7.462 0.000 0.989) 7.527 5.773 ( 15.451 0.000 2.319) 15.624 6.096 ( 27.376 0.000 3.784) 27.637 6.949 ( 8.371 0.000 -1.754) 8.553 7.646 ( -1.820 0.000 0.601) 1.917 7.735 ( -2.018 0.000 -8.599) 8.833 7.785 ( -4.622 0.000 -0.667) 4.670 8.218 ( 27.161 0.000 -7.001) 28.049 8.732 ( 12.638 0.000 -7.285) 14.587 9.146 ( 11.500 0.000 -17.557) 20.988 12.039 ( 56.179 0.000 -59.686) 81.966 16.654 ( -28.036 0.000 37.035) 46.450 17.453 ( 0.266 0.000 0.265) 0.375 17.912 ( -5.216 0.000 14.117) 15.050 30.362 ( -0.794 0.000 -2.291) 2.425 51.012 ( -26.723 0.000 25.643) 37.036 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.21 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 31.540 0.000 27.596) 41.908 2.697 ( 39.296 0.000 0.752) 39.303 3.877 ( 18.811 0.000 -2.717) 19.007 4.274 ( 34.175 0.000 -7.243) 34.934 4.580 ( 38.095 0.000 13.153) 40.302 5.520 ( 6.096 0.000 0.608) 6.127 6.251 ( 28.628 0.000 3.646) 28.859 6.582 ( 18.470 0.000 -0.939) 18.494 7.154 ( 11.562 0.000 -1.819) 11.704 7.603 ( -2.302 0.000 0.447) 2.345 7.618 ( -7.619 0.000 -11.797) 14.043 7.675 ( -6.105 0.000 -0.441) 6.121 8.780 ( 24.019 0.000 -13.544) 27.574 9.106 ( 25.357 0.000 0.398) 25.361 9.433 ( 18.573 0.000 -1.448) 18.629 12.916 ( 32.812 0.000 -35.610) 48.422 16.178 ( -19.066 0.000 27.313) 33.309 17.459 ( 0.333 0.000 0.209) 0.394 17.859 ( -1.137 0.000 8.541) 8.616 30.353 ( -0.104 0.000 -2.225) 2.227 50.515 ( -22.978 0.000 14.306) 27.068 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 35.956 0.000 15.921) 39.324 3.450 ( 34.784 0.000 -0.241) 34.785 4.253 ( 17.745 0.000 -0.885) 17.767 4.456 ( 0.915 0.000 3.870) 3.977 5.604 ( 1.904 0.000 -0.117) 1.908 5.678 ( 52.921 0.000 -0.714) 52.926 6.667 ( 4.373 0.000 2.009) 4.813 6.842 ( 8.833 0.000 -5.541) 10.427 7.393 ( 10.445 0.000 -1.550) 10.559 7.536 ( -5.184 0.000 -0.698) 5.230 7.573 ( -1.752 0.000 0.579) 1.846 7.600 ( 12.149 0.000 -7.327) 14.187 9.153 ( 14.435 0.000 -14.937) 20.773 9.618 ( 20.198 0.000 6.671) 21.271 9.973 ( 34.601 0.000 4.406) 34.880 13.435 ( 19.202 0.000 -16.816) 25.525 15.863 ( -12.385 0.000 14.259) 18.887 17.466 ( 0.335 0.000 0.148) 0.366 17.847 ( -0.197 0.000 6.689) 6.691 30.357 ( 0.455 0.000 -1.373) 1.446 50.076 ( -20.109 0.000 6.784) 21.222 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( 35.945 0.000 8.229) 36.875 4.102 ( 29.257 0.000 -1.473) 29.294 4.452 ( -0.136 0.000 7.164) 7.165 4.578 ( 13.964 0.000 1.283) 14.022 5.587 ( -3.785 0.000 -0.941) 3.901 6.369 ( -8.947 0.000 -6.279) 10.931 6.548 ( 7.444 0.000 -7.259) 10.398 7.104 ( 23.005 0.000 -10.911) 25.461 7.386 ( -5.830 0.000 -0.166) 5.832 7.505 ( -1.164 0.000 -0.117) 1.170 7.676 ( 9.689 0.000 -1.244) 9.769 8.063 ( 27.653 0.000 6.656) 28.443 9.368 ( 5.822 0.000 -5.804) 8.220 9.943 ( 12.784 0.000 0.479) 12.793 10.684 ( 32.540 0.000 10.507) 34.194 13.719 ( 9.295 0.000 -6.179) 11.161 15.665 ( -7.287 0.000 3.866) 8.249 17.472 ( 0.270 0.000 0.092) 0.286 17.846 ( 0.046 0.000 5.852) 5.853 30.369 ( 0.675 0.000 -0.335) 0.754 49.713 ( -15.283 0.000 2.106) 15.427 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.214 ( 16.731 0.000 5.172) 17.512 4.553 ( 17.192 0.000 7.431) 18.729 4.618 ( 20.395 0.000 -3.161) 20.638 4.814 ( 9.742 0.000 3.459) 10.338 5.450 ( -9.377 0.000 -1.200) 9.454 5.889 ( -28.073 0.000 -6.289) 28.769 6.649 ( 0.660 0.000 -11.694) 11.712 7.285 ( -3.720 0.000 -0.825) 3.810 7.482 ( -0.853 0.000 0.745) 1.132 7.629 ( 21.312 0.000 -20.890) 29.843 7.841 ( 5.918 0.000 -1.504) 6.106 8.614 ( 25.885 0.000 15.904) 30.381 9.357 ( -7.225 0.000 6.327) 9.604 10.146 ( 7.062 0.000 -7.183) 10.073 11.221 ( 19.140 0.000 14.774) 24.178 13.835 ( 2.805 0.000 -1.714) 3.288 15.560 ( -3.247 0.000 -2.593) 4.155 17.477 ( 0.151 0.000 0.053) 0.160 17.847 ( 0.060 0.000 5.420) 5.421 30.381 ( 0.476 0.000 0.452) 0.657 49.470 ( -8.296 0.000 -0.490) 8.310 ======================= Grid point 232 (44/144) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.313 ( 0.000 0.000 7.347) 7.347 4.819 ( 0.000 0.000 -1.126) 1.126 4.966 ( 0.000 0.000 7.926) 7.926 4.990 ( 0.000 0.000 0.750) 0.750 5.287 ( 0.000 0.000 -0.367) 0.367 5.434 ( -0.000 0.000 -10.134) 10.134 6.649 ( 0.000 0.000 -12.423) 12.423 7.246 ( 0.000 0.000 -1.174) 1.174 7.473 ( 0.000 0.000 1.012) 1.012 7.851 ( 0.000 0.000 -24.975) 24.975 7.903 ( 0.000 0.000 -1.522) 1.522 9.081 ( 0.014 0.000 1.339) 1.339 9.083 ( -0.014 0.000 28.873) 28.873 10.220 ( 0.000 0.000 -10.086) 10.086 11.421 ( 0.000 0.000 16.381) 16.381 13.859 ( 0.000 0.000 -0.724) 0.724 15.528 ( 0.000 0.000 -4.752) 4.752 17.478 ( 0.000 0.000 0.039) 0.039 17.848 ( 0.000 0.000 5.278) 5.278 30.386 ( 0.000 0.000 0.740) 0.740 49.385 ( 0.000 0.000 -1.327) 1.327 ======================= Grid point 241 (45/144) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 29.794 29.794 5.081) 42.441 1.430 ( 8.244 8.244 51.294) 52.602 2.242 ( 47.579 47.579 7.908) 67.750 3.458 ( 14.540 14.540 -5.810) 21.368 3.671 ( 18.914 18.914 1.650) 26.799 5.462 ( 9.544 9.544 -1.495) 13.579 5.523 ( 15.289 15.289 1.384) 21.667 5.748 ( 0.855 0.855 9.615) 9.690 6.982 ( 9.912 9.912 -1.331) 14.080 7.624 ( 0.617 0.617 -7.125) 7.179 7.789 ( 4.941 4.941 0.777) 7.030 7.808 ( 8.804 8.804 -4.634) 13.285 7.979 ( 4.468 4.468 -1.139) 6.421 8.592 ( 2.527 2.527 -8.766) 9.467 8.936 ( 10.753 10.753 -40.692) 43.441 11.200 ( 49.772 49.772 -59.645) 92.261 17.004 ( -21.271 -21.271 31.266) 43.387 17.453 ( 0.291 0.291 0.322) 0.522 18.012 ( -10.440 -10.440 22.260) 26.711 30.373 ( -0.918 -0.918 -1.741) 2.172 51.360 ( -22.763 -22.763 32.263) 45.577 ======================= Grid point 242 (46/144) ======================= q-point: ( 0.14 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 20.536 8.704 41.426) 47.049 2.020 ( 39.090 15.567 4.069) 42.272 3.363 ( 58.172 29.157 -0.696) 65.074 3.747 ( 15.812 20.631 -3.828) 26.274 4.155 ( 22.869 3.842 4.831) 23.687 5.579 ( 5.684 16.592 -0.321) 17.542 5.814 ( 14.253 5.636 4.093) 15.864 6.101 ( 27.413 1.302 3.011) 27.609 7.167 ( 9.129 18.495 -1.671) 20.692 7.606 ( -2.837 -3.634 -7.416) 8.732 7.829 ( -0.282 11.120 -2.101) 11.320 7.947 ( -1.949 11.913 0.153) 12.073 8.234 ( 24.618 1.411 -6.236) 25.435 8.723 ( 11.356 -0.515 -7.176) 13.443 9.116 ( 8.922 -2.589 -15.379) 17.967 12.188 ( 42.745 13.626 -53.986) 70.195 16.517 ( -23.546 -12.367 36.392) 45.074 17.459 ( 0.328 0.532 0.300) 0.693 17.880 ( -3.329 -2.541 11.881) 12.597 30.357 ( -0.632 -0.437 -2.421) 2.540 50.890 ( -22.609 -11.087 22.707) 33.907 ======================= Grid point 243 (47/144) ======================= q-point: ( 0.21 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 30.381 6.693 27.207) 41.329 2.809 ( 37.937 10.766 2.156) 39.493 4.049 ( 16.695 15.305 -2.792) 22.820 4.364 ( 17.374 6.723 -4.451) 19.154 4.691 ( 49.034 13.191 8.738) 51.523 5.677 ( 3.673 13.607 -0.142) 14.094 6.253 ( 25.804 0.290 4.457) 26.188 6.586 ( 18.537 1.148 -0.484) 18.579 7.368 ( 10.413 18.801 -2.852) 21.681 7.526 ( -3.687 -2.297 -9.769) 10.691 7.779 ( -3.710 13.426 -1.511) 14.011 7.850 ( -6.800 13.762 -0.187) 15.351 8.752 ( 21.922 -2.698 -13.950) 26.125 9.083 ( 25.082 -2.054 0.893) 25.182 9.376 ( 18.020 -5.473 -0.628) 18.844 12.901 ( 28.124 -1.296 -31.974) 42.602 16.100 ( -17.398 -7.292 25.674) 31.859 17.466 ( 0.373 0.667 0.244) 0.802 17.842 ( -0.880 -1.462 7.818) 8.003 30.349 ( -0.081 -0.312 -2.197) 2.220 50.445 ( -21.303 -6.613 12.952) 25.793 ======================= Grid point 244 (48/144) ======================= q-point: ( 0.29 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 34.770 4.094 16.308) 38.622 3.541 ( 33.953 8.578 0.561) 35.024 4.345 ( 10.167 4.806 2.276) 11.473 4.517 ( 6.509 9.799 1.156) 11.821 5.692 ( 11.450 7.977 0.973) 13.988 5.791 ( 38.114 10.604 -4.109) 39.775 6.612 ( 3.131 -5.162 1.423) 6.203 6.849 ( 8.899 1.468 -4.501) 10.080 7.563 ( 14.028 1.274 -5.542) 15.137 7.588 ( 5.689 16.588 -2.420) 17.702 7.697 ( -5.008 11.668 -1.526) 12.788 7.725 ( -0.809 14.350 0.764) 14.393 9.100 ( 13.866 -5.038 -14.306) 20.550 9.575 ( 19.320 -4.186 6.001) 20.659 9.914 ( 34.260 -5.695 4.907) 35.075 13.355 ( 17.098 -7.569 -15.204) 24.099 15.805 ( -11.929 -5.576 13.513) 18.868 17.474 ( 0.367 0.754 0.174) 0.857 17.833 ( -0.141 -1.297 6.260) 6.395 30.353 ( 0.420 -0.341 -1.352) 1.456 50.033 ( -19.021 -4.084 6.242) 20.431 ======================= Grid point 245 (49/144) ======================= q-point: ( 0.36 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( 35.066 1.822 8.760) 36.190 4.176 ( 28.177 6.842 -1.214) 29.022 4.421 ( 0.817 -1.657 7.647) 7.867 4.730 ( 11.852 13.386 1.009) 17.907 5.667 ( -4.685 7.317 -1.426) 8.804 6.343 ( -14.386 -2.988 -5.826) 15.806 6.575 ( 13.157 3.282 -8.717) 16.120 7.094 ( 20.435 0.132 -8.952) 22.310 7.511 ( -6.014 10.992 -1.392) 12.607 7.633 ( -1.862 12.006 0.042) 12.150 7.853 ( 8.837 16.600 -1.565) 18.871 8.042 ( 26.873 -1.938 7.088) 27.859 9.308 ( 5.650 -5.654 -5.037) 9.448 9.895 ( 12.873 -4.663 -0.459) 13.699 10.610 ( 31.740 -7.121 10.610) 34.216 13.608 ( 8.269 -10.621 -5.576) 14.570 15.611 ( -7.306 -5.276 3.918) 9.827 17.481 ( 0.294 0.816 0.109) 0.875 17.833 ( 0.068 -1.260 5.508) 5.650 30.364 ( 0.624 -0.436 -0.366) 0.844 49.689 ( -14.527 -2.295 1.966) 14.838 ======================= Grid point 246 (50/144) ======================= q-point: ( 0.43 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.233 ( 17.279 1.848 4.989) 18.079 4.479 ( 13.476 -5.558 7.540) 16.412 4.693 ( 20.371 6.904 -2.487) 21.652 4.953 ( 10.780 11.812 3.114) 16.292 5.518 ( -9.801 6.241 -1.647) 11.736 5.871 ( -26.888 -1.480 -6.057) 27.601 6.686 ( 0.592 3.697 -11.628) 12.216 7.349 ( -2.057 5.565 -0.920) 6.004 7.571 ( 4.088 6.454 -5.297) 9.296 7.660 ( 12.703 5.624 -13.292) 19.227 7.999 ( 5.098 14.521 -2.033) 15.524 8.579 ( 25.187 -3.321 16.138) 30.097 9.298 ( -6.895 -5.434 5.812) 10.528 10.101 ( 7.166 -4.413 -7.575) 11.323 11.134 ( 18.699 -8.360 14.593) 25.150 13.710 ( 2.391 -12.042 -1.506) 12.369 15.504 ( -3.371 -5.480 -2.057) 6.755 17.485 ( 0.164 0.857 0.063) 0.875 17.834 ( 0.070 -1.243 5.108) 5.257 30.376 ( 0.441 -0.528 0.376) 0.784 49.458 ( -7.895 -1.155 -0.430) 7.991 ======================= Grid point 247 (51/144) ======================= q-point: (-0.50 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.323 ( 0.000 1.114 7.153) 7.239 4.757 ( 0.000 -6.298 5.623) 8.443 4.966 ( 0.000 5.871 -3.822) 7.005 5.189 ( 0.000 13.327 6.144) 14.675 5.348 ( 0.000 5.648 -1.220) 5.778 5.419 ( -0.000 -1.201 -9.433) 9.509 6.686 ( 0.000 3.599 -12.278) 12.795 7.317 ( 0.000 6.601 -0.751) 6.644 7.578 ( 0.000 9.659 0.314) 9.664 7.840 ( 0.000 -0.504 -22.904) 22.910 8.051 ( 0.000 13.655 -2.011) 13.803 9.008 ( 0.000 -7.165 27.736) 28.646 9.058 ( -0.000 -1.956 1.410) 2.411 10.175 ( 0.000 -4.316 -10.181) 11.058 11.330 ( 0.000 -8.787 16.105) 18.346 13.730 ( 0.000 -12.452 -0.601) 12.466 15.470 ( 0.000 -5.624 -4.064) 6.938 17.487 ( 0.000 0.871 0.046) 0.872 17.835 ( 0.000 -1.237 4.975) 5.126 30.380 ( 0.000 -0.564 0.647) 0.858 49.377 ( 0.000 -0.758 -1.206) 1.424 ======================= Grid point 257 (52/144) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 18.600 18.600 35.370) 44.079 2.482 ( 28.735 28.735 4.600) 40.897 4.056 ( 29.347 29.347 -7.031) 42.094 4.215 ( 21.425 21.425 -6.328) 30.953 4.337 ( 22.219 22.219 11.445) 33.442 5.839 ( 9.039 9.039 -2.627) 13.050 6.028 ( 9.378 9.378 6.764) 14.888 6.265 ( 18.953 18.953 2.391) 26.911 7.523 ( -4.173 -4.173 -11.824) 13.215 7.572 ( 19.008 19.008 -1.246) 26.910 8.062 ( 8.164 8.164 0.658) 11.565 8.211 ( 6.598 6.598 -1.449) 9.443 8.308 ( 13.329 13.329 -5.572) 19.656 8.754 ( 5.510 5.510 -6.554) 10.182 9.081 ( 0.856 0.856 -7.831) 7.925 12.526 ( 18.088 18.088 -39.426) 46.998 16.216 ( -15.928 -15.928 30.714) 38.089 17.471 ( 0.620 0.620 0.332) 0.938 17.833 ( -1.769 -1.769 8.436) 8.799 30.347 ( -0.423 -0.423 -2.451) 2.523 50.606 ( -16.101 -16.101 16.170) 27.928 ======================= Grid point 258 (53/144) ======================= q-point: ( 0.21 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 26.321 14.111 26.197) 39.727 3.121 ( 32.892 19.621 3.698) 38.478 4.302 ( 5.498 5.235 3.181) 8.231 4.625 ( 16.332 22.130 -4.941) 27.944 5.126 ( 45.152 27.668 0.218) 52.956 5.949 ( 1.815 10.159 -3.759) 10.983 6.274 ( 15.365 2.074 6.472) 16.801 6.678 ( 17.487 8.966 1.427) 19.704 7.450 ( -1.450 -2.113 -12.517) 12.777 7.894 ( 11.916 27.594 -2.496) 30.160 8.117 ( -1.744 17.923 0.147) 18.008 8.188 ( -4.897 19.123 -0.104) 19.740 8.676 ( 15.978 -4.588 -14.982) 22.379 9.038 ( 22.588 -1.609 2.394) 22.771 9.230 ( 15.375 -8.036 1.932) 17.456 12.877 ( 15.819 -0.730 -23.461) 28.305 15.905 ( -14.238 -11.307 21.052) 27.816 17.483 ( 0.582 0.966 0.309) 1.169 17.809 ( -0.736 -1.618 6.332) 6.577 30.342 ( -0.086 -0.388 -2.035) 2.073 50.262 ( -17.405 -11.053 9.760) 22.812 ======================= Grid point 259 (54/144) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 30.715 8.524 17.652) 36.437 3.778 ( 31.147 14.240 2.026) 34.308 4.376 ( 2.083 0.269 6.645) 6.969 4.893 ( 10.846 24.247 -2.880) 26.718 5.897 ( 7.448 11.033 -0.631) 13.326 6.055 ( 29.613 13.882 -8.389) 33.764 6.476 ( 1.366 -7.404 -0.107) 7.530 6.933 ( 8.522 7.218 -1.689) 11.295 7.566 ( 14.611 0.226 -4.133) 15.186 7.971 ( -7.565 17.926 -1.610) 19.523 8.032 ( -3.642 20.256 -1.001) 20.606 8.160 ( 5.081 27.048 -0.944) 27.537 8.964 ( 12.887 -7.440 -11.564) 18.846 9.453 ( 17.115 -7.630 3.768) 19.114 9.757 ( 32.924 -9.257 6.318) 34.779 13.149 ( 10.717 -12.064 -11.316) 19.709 15.647 ( -11.103 -9.627 11.556) 18.695 17.495 ( 0.506 1.229 0.242) 1.351 17.800 ( -0.181 -1.796 5.234) 5.536 30.344 ( 0.292 -0.518 -1.270) 1.403 49.917 ( -16.139 -7.107 4.903) 18.303 ======================= Grid point 260 (55/144) ======================= q-point: ( 0.36 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.671 ( 31.621 3.055 10.805) 33.556 4.336 ( 15.013 6.363 0.905) 16.331 4.428 ( 11.943 4.708 7.318) 14.777 5.084 ( 8.187 20.471 -0.500) 22.053 5.846 ( -5.903 9.339 -3.100) 11.475 6.244 ( -15.163 -6.391 -5.671) 17.404 6.694 ( 15.040 8.303 -10.821) 20.303 7.135 ( 15.791 4.121 -6.024) 17.397 7.782 ( -8.441 14.271 -1.572) 16.655 7.931 ( 5.780 10.047 3.022) 11.978 8.015 ( 14.469 6.780 4.616) 16.632 8.285 ( 6.353 22.807 -2.393) 23.796 9.164 ( 5.717 -7.115 -2.403) 9.438 9.762 ( 13.176 -8.130 -2.944) 15.760 10.410 ( 29.614 -11.910 10.654) 33.651 13.308 ( 5.008 -18.374 -4.104) 19.481 15.458 ( -7.495 -9.543 4.128) 12.817 17.504 ( 0.383 1.400 0.161) 1.460 17.799 ( 0.035 -1.946 4.621) 5.014 30.352 ( 0.464 -0.730 -0.446) 0.973 49.623 ( -12.455 -4.040 1.634) 13.195 ======================= Grid point 261 (56/144) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.270 ( 24.117 -0.073 5.809) 24.807 4.381 ( 2.012 -1.885 7.948) 8.413 4.870 ( 20.286 9.755 -0.993) 22.531 5.236 ( 7.483 14.544 0.482) 16.363 5.675 ( -11.067 8.181 -3.330) 14.160 5.855 ( -20.907 1.174 -4.197) 21.357 6.799 ( 0.189 7.311 -11.377) 13.525 7.445 ( 7.176 2.582 -4.926) 9.079 7.698 ( 2.358 8.595 -9.528) 13.047 7.923 ( 0.025 17.585 -0.692) 17.599 8.328 ( 5.626 11.574 -1.633) 12.972 8.514 ( 19.174 0.472 14.566) 24.084 9.172 ( -4.926 -5.198 4.389) 8.400 9.975 ( 7.454 -7.623 -8.395) 13.569 10.901 ( 17.555 -13.872 13.792) 26.284 13.364 ( 1.033 -21.476 -1.002) 21.524 15.344 ( -3.735 -10.022 -0.526) 10.708 17.510 ( 0.209 1.495 0.098) 1.513 17.800 ( 0.059 -2.023 4.280) 4.734 30.361 ( 0.336 -0.915 0.164) 0.988 49.425 ( -6.788 -2.034 -0.241) 7.091 ======================= Grid point 262 (57/144) ======================= q-point: (-0.50 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.361 ( 0.000 2.631 6.854) 7.342 4.607 ( 0.000 -8.057 6.794) 10.539 5.135 ( 0.000 9.586 -3.410) 10.175 5.382 ( -0.000 -1.238 -9.181) 9.265 5.507 ( 0.000 8.395 -1.763) 8.578 5.515 ( -0.000 18.494 5.530) 19.303 6.794 ( 0.000 6.990 -11.814) 13.726 7.475 ( 0.000 7.310 -0.571) 7.333 7.756 ( 0.000 4.224 -11.899) 12.627 7.938 ( 0.000 14.168 -5.547) 15.215 8.373 ( 0.000 14.700 -3.687) 15.156 8.805 ( 0.000 -12.247 24.095) 27.028 9.040 ( -0.000 2.005 1.999) 2.831 10.052 ( 0.000 -7.453 -10.203) 12.635 11.085 ( 0.000 -14.541 15.029) 20.912 13.371 ( 0.000 -22.403 -0.315) 22.405 15.306 ( 0.000 -10.287 -2.106) 10.501 17.512 ( 0.000 1.526 0.074) 1.528 17.801 ( 0.000 -2.045 4.165) 4.640 30.364 ( 0.000 -0.987 0.386) 1.060 49.355 ( 0.000 -1.332 -0.852) 1.581 ======================= Grid point 273 (58/144) ======================= q-point: ( 0.21 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 20.001 20.001 23.588) 36.830 3.580 ( 24.886 24.886 3.869) 35.406 4.356 ( 1.785 1.785 6.318) 6.803 5.103 ( 21.441 21.441 -6.196) 30.949 5.735 ( 30.520 30.520 -3.509) 43.304 6.058 ( 2.033 2.033 -6.557) 7.159 6.324 ( 2.479 2.479 3.803) 5.172 6.923 ( 12.947 12.947 3.192) 18.585 7.444 ( 2.459 2.459 -9.076) 9.719 8.344 ( 11.361 11.361 -0.893) 16.092 8.402 ( 8.363 8.363 -1.225) 11.890 8.573 ( -1.453 -1.453 -16.869) 16.994 8.643 ( 20.829 20.829 -0.192) 29.457 9.079 ( 6.157 6.157 4.964) 10.023 9.140 ( 5.330 5.330 5.217) 9.167 12.876 ( 0.603 0.603 -14.265) 14.291 15.664 ( -12.089 -12.089 14.935) 22.701 17.503 ( 0.959 0.959 0.343) 1.399 17.781 ( -1.074 -1.074 5.003) 5.228 30.335 ( -0.217 -0.217 -1.653) 1.681 50.015 ( -12.871 -12.871 6.257) 19.248 ======================= Grid point 274 (59/144) ======================= q-point: ( 0.29 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( 23.699 12.237 19.314) 32.930 4.101 ( 25.690 17.237 3.056) 31.088 4.393 ( 1.951 1.731 7.161) 7.621 5.419 ( 9.210 26.136 -4.600) 28.091 6.064 ( -0.192 3.200 -6.174) 6.957 6.187 ( 4.243 -4.970 -2.099) 6.863 6.486 ( 20.573 13.786 -9.297) 26.453 7.130 ( 6.968 11.130 1.622) 13.231 7.587 ( 11.905 2.261 0.860) 12.148 8.301 ( -9.939 13.228 -3.064) 16.828 8.450 ( -2.060 19.065 -2.033) 19.284 8.565 ( 0.674 3.128 -7.814) 8.444 8.981 ( 11.357 17.554 0.893) 20.926 9.288 ( 15.092 -6.841 -0.263) 16.572 9.572 ( 29.835 -7.761 7.554) 31.739 12.892 ( 0.681 -12.635 -6.965) 14.444 15.429 ( -10.780 -11.523 9.124) 18.227 17.521 ( 0.796 1.355 0.315) 1.603 17.765 ( -0.522 -1.578 4.087) 4.412 30.333 ( 0.038 -0.486 -1.106) 1.209 49.756 ( -12.273 -8.521 3.344) 15.311 ======================= Grid point 275 (60/144) ======================= q-point: ( 0.36 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.739 ( 24.322 3.544 14.403) 28.488 4.419 ( 1.964 4.513 5.832) 7.631 4.617 ( 23.488 11.055 3.005) 26.134 5.501 ( -0.096 18.191 -2.727) 18.395 6.009 ( -6.278 5.942 -5.557) 10.276 6.117 ( -6.234 -4.311 -5.494) 9.361 6.893 ( 12.473 10.660 -12.219) 20.458 7.260 ( 8.863 7.875 -2.188) 12.057 7.871 ( 11.640 -3.505 9.688) 15.544 8.108 ( -4.529 12.656 -1.953) 13.583 8.392 ( -2.746 20.769 -0.590) 20.958 8.580 ( 0.833 2.430 -5.421) 5.999 9.148 ( 5.137 6.801 2.886) 8.999 9.596 ( 13.836 -6.386 -4.965) 16.027 10.172 ( 27.319 -9.543 9.082) 30.329 12.894 ( -0.656 -21.602 -2.432) 21.748 15.236 ( -8.043 -12.002 4.609) 15.165 17.535 ( 0.559 1.645 0.239) 1.754 17.758 ( -0.177 -1.976 3.513) 4.035 30.336 ( 0.195 -0.814 -0.549) 1.001 49.531 ( -9.559 -4.887 1.287) 10.813 ======================= Grid point 276 (61/144) ======================= q-point: ( 0.43 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.193 ( 19.065 -5.070 10.324) 22.266 4.446 ( 0.792 5.947 5.887) 8.405 5.060 ( 19.356 8.492 0.723) 21.149 5.448 ( -4.407 4.748 -4.407) 7.835 5.818 ( -10.785 6.065 -5.582) 13.574 5.993 ( -5.994 12.774 -0.193) 14.111 6.975 ( -0.475 9.714 -10.854) 14.574 7.475 ( 8.515 1.367 -4.980) 9.959 7.871 ( -3.395 4.803 -0.733) 5.928 8.262 ( 7.963 7.136 4.584) 11.634 8.381 ( 4.535 10.819 3.090) 12.131 8.590 ( -0.204 -1.660 -0.880) 1.890 9.194 ( -0.114 6.281 2.696) 6.836 9.819 ( 7.671 -6.665 -7.493) 12.626 10.625 ( 16.249 -11.133 11.008) 22.564 12.869 ( -1.454 -26.428 -0.458) 26.472 15.109 ( -4.296 -12.747 1.784) 13.569 17.544 ( 0.288 1.800 0.160) 1.830 17.757 ( -0.032 -2.195 3.193) 3.875 30.340 ( 0.166 -1.079 -0.142) 1.101 49.379 ( -5.224 -2.458 0.085) 5.774 ======================= Grid point 277 (62/144) ======================= q-point: (-0.50 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.428 ( -0.000 3.909 7.134) 8.135 4.439 ( 0.000 -8.222 7.725) 11.282 5.319 ( 0.000 7.967 -1.096) 8.042 5.374 ( -0.000 0.743 -7.705) 7.741 5.662 ( -0.000 5.975 -3.020) 6.695 5.917 ( 0.000 20.498 3.375) 20.774 6.963 ( 0.000 9.424 -10.884) 14.397 7.553 ( 0.000 0.967 -2.963) 3.117 7.845 ( 0.000 3.564 -4.839) 6.010 8.303 ( 0.000 18.972 -0.201) 18.973 8.512 ( 0.000 -0.896 -5.352) 5.427 8.563 ( -0.000 -8.933 15.740) 18.099 9.182 ( 0.000 8.817 1.663) 8.972 9.898 ( 0.000 -6.886 -8.337) 10.813 10.795 ( 0.000 -11.787 11.904) 16.752 12.851 ( 0.000 -27.934 -0.046) 27.934 15.065 ( 0.000 -13.086 0.822) 13.112 17.547 ( 0.000 1.845 0.128) 1.850 17.756 ( 0.000 -2.260 3.090) 3.828 30.342 ( 0.000 -1.181 0.006) 1.181 49.325 ( 0.000 -1.603 -0.308) 1.632 ======================= Grid point 289 (63/144) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( 14.443 14.443 19.626) 28.326 4.452 ( 4.049 4.049 6.321) 8.529 4.465 ( 18.386 18.386 3.428) 26.227 5.898 ( 17.244 17.244 -5.830) 25.074 5.925 ( -9.541 -9.541 -4.564) 14.244 6.143 ( -1.500 -1.500 -6.484) 6.823 6.827 ( 16.750 16.750 -12.170) 26.631 7.330 ( 7.508 7.508 2.848) 10.994 7.669 ( 5.745 5.745 8.131) 11.494 8.347 ( -7.586 -7.586 -10.943) 15.324 8.577 ( 3.955 3.955 -0.646) 5.630 8.769 ( 8.477 8.477 -1.245) 12.053 9.111 ( -1.480 -1.480 -1.971) 2.875 9.419 ( 4.060 4.060 9.438) 11.047 9.645 ( 24.571 24.571 -0.134) 34.748 12.653 ( -10.699 -10.699 -3.370) 15.502 15.194 ( -11.236 -11.236 6.954) 17.345 17.548 ( 1.185 1.185 0.348) 1.712 17.738 ( -1.067 -1.067 3.130) 3.475 30.325 ( -0.324 -0.324 -0.880) 0.992 49.583 ( -8.238 -8.238 2.003) 11.822 ======================= Grid point 290 (64/144) ======================= q-point: ( 0.36 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( 14.894 4.593 17.226) 23.231 4.540 ( 3.972 6.935 5.917) 9.944 4.841 ( 18.479 10.886 3.265) 21.694 5.667 ( -11.727 -2.536 -4.840) 12.938 6.063 ( -6.330 0.212 -7.671) 9.948 6.208 ( 9.805 12.676 -4.737) 16.711 7.103 ( 9.115 9.588 -11.695) 17.657 7.430 ( 3.548 8.077 1.244) 8.909 7.780 ( 3.295 -5.812 12.871) 14.502 8.234 ( -0.956 -1.633 -7.599) 7.830 8.590 ( -1.808 5.802 -2.348) 6.514 8.806 ( -2.225 17.735 -0.673) 17.886 9.146 ( 3.098 -8.109 -1.824) 8.870 9.545 ( 8.794 -3.088 4.112) 10.188 10.174 ( 24.012 12.220 2.188) 27.032 12.462 ( -8.095 -20.243 -1.032) 21.826 14.987 ( -8.924 -12.154 5.411) 16.020 17.568 ( 0.819 1.543 0.313) 1.775 17.722 ( -0.556 -1.584 2.473) 2.989 30.320 ( -0.152 -0.714 -0.651) 0.978 49.432 ( -6.448 -4.744 1.055) 8.075 ======================= Grid point 291 (65/144) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.109 ( 13.188 -2.860 12.744) 18.561 4.572 ( -1.683 5.756 6.974) 9.198 5.204 ( 16.764 5.622 2.271) 17.827 5.482 ( -5.778 0.824 -5.480) 8.006 5.891 ( -10.181 0.580 -5.235) 11.463 6.314 ( 1.475 16.860 -1.389) 16.982 7.176 ( -0.305 9.663 -9.838) 13.793 7.521 ( 4.602 3.069 -0.701) 5.576 7.779 ( -1.811 -12.178 7.839) 14.596 8.316 ( 6.886 -0.070 -3.477) 7.714 8.545 ( -2.555 2.499 -0.897) 3.685 8.750 ( -2.390 18.744 -0.902) 18.918 9.197 ( 1.637 -7.382 -1.119) 7.644 9.708 ( 6.123 -6.563 -0.171) 8.978 10.569 ( 14.150 7.301 4.287) 16.490 12.328 ( -4.954 -26.048 -0.046) 26.515 14.844 ( -4.949 -13.005 4.536) 14.635 17.580 ( 0.394 1.747 0.238) 1.807 17.714 ( -0.199 -1.896 2.116) 2.848 30.318 ( -0.045 -1.015 -0.482) 1.124 49.329 ( -3.528 -2.379 0.512) 4.285 ======================= Grid point 292 (66/144) ======================= q-point: (-0.50 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.287 ( 0.000 -6.531 9.208) 11.289 4.511 ( 0.000 4.021 8.804) 9.679 5.422 ( 0.000 4.188 -6.270) 7.540 5.444 ( 0.000 4.237 1.252) 4.418 5.726 ( -0.000 0.205 -2.358) 2.367 6.318 ( 0.000 18.378 0.358) 18.381 7.164 ( 0.000 10.170 -9.388) 13.840 7.571 ( 0.000 1.405 -0.465) 1.480 7.758 ( 0.000 -12.740 4.247) 13.429 8.421 ( 0.000 -6.728 -6.658) 9.466 8.493 ( -0.000 5.967 4.564) 7.513 8.725 ( 0.000 18.161 -1.140) 18.197 9.212 ( 0.000 -6.384 -1.100) 6.478 9.772 ( 0.000 -7.293 -1.525) 7.450 10.718 ( 0.000 5.661 5.241) 7.714 12.275 ( 0.000 -27.959 0.090) 27.959 14.793 ( 0.000 -13.344 4.257) 14.007 17.584 ( 0.000 1.801 0.199) 1.812 17.713 ( 0.000 -1.986 2.008) 2.824 30.318 ( 0.000 -1.128 -0.421) 1.204 49.293 ( 0.000 -1.542 0.338) 1.579 ======================= Grid point 305 (67/144) ======================= q-point: ( 0.36 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.933 ( 6.706 6.706 16.952) 19.424 4.661 ( 3.654 3.654 7.376) 9.006 5.063 ( 11.174 11.174 3.687) 16.227 5.563 ( -4.547 -4.547 -5.121) 8.221 6.006 ( -5.769 -5.769 -6.109) 10.192 6.478 ( 11.222 11.222 -5.934) 16.943 7.268 ( 6.404 6.404 -8.602) 12.490 7.559 ( 3.979 3.979 2.320) 6.087 7.620 ( -9.042 -9.042 10.314) 16.428 8.198 ( 0.385 0.385 -8.732) 8.749 8.715 ( 2.951 2.951 -0.035) 4.174 8.981 ( -4.193 -4.193 -3.197) 6.737 9.075 ( 6.492 6.492 -2.024) 9.402 9.468 ( -0.940 -0.940 5.205) 5.372 10.523 ( 18.064 18.064 0.190) 25.547 12.096 ( -15.477 -15.477 -0.092) 21.889 14.759 ( -9.882 -9.882 6.396) 15.369 17.596 ( 1.125 1.125 0.345) 1.628 17.695 ( -0.997 -0.997 1.684) 2.196 30.308 ( -0.505 -0.505 -0.734) 1.024 49.345 ( -3.715 -3.715 0.960) 5.341 ======================= Grid point 306 (68/144) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.084 ( 7.601 0.339 13.938) 15.880 4.653 ( -4.003 1.792 9.972) 10.894 5.298 ( 11.850 4.094 3.427) 12.997 5.533 ( 1.034 4.490 -4.819) 6.668 5.844 ( -9.525 -4.736 -2.007) 10.825 6.622 ( 3.112 12.777 -4.574) 13.924 7.354 ( 1.931 7.618 -7.233) 10.681 7.458 ( -4.939 -14.858 4.720) 16.354 7.614 ( 1.212 2.867 2.045) 3.724 8.232 ( 1.979 -6.213 -8.351) 10.595 8.688 ( -2.799 8.359 0.401) 8.824 8.994 ( 2.759 -9.166 -1.170) 9.644 9.090 ( -2.275 13.277 -1.695) 13.577 9.533 ( 4.648 -9.159 1.104) 10.330 10.828 ( 11.122 14.697 0.847) 18.451 11.847 ( -8.738 -20.570 0.238) 22.350 14.600 ( -5.544 -10.602 7.235) 13.982 17.612 ( 0.524 1.362 0.308) 1.491 17.681 ( -0.401 -1.330 1.241) 1.863 30.300 ( -0.256 -0.770 -0.790) 1.132 49.285 ( -2.031 -1.854 0.948) 2.909 ======================= Grid point 307 (69/144) ======================= q-point: (-0.50 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.183 ( 0.000 -3.611 11.180) 11.749 4.584 ( 0.000 2.999 12.033) 12.401 5.494 ( 0.000 0.919 3.056) 3.192 5.528 ( -0.000 4.653 -5.075) 6.885 5.698 ( -0.000 -0.890 1.164) 1.466 6.642 ( 0.000 13.214 -3.110) 13.575 7.366 ( 0.000 9.633 -7.380) 12.135 7.414 ( 0.000 -18.022 1.800) 18.112 7.625 ( 0.000 2.762 1.948) 3.379 8.254 ( 0.000 -9.843 -8.604) 13.073 8.658 ( 0.000 8.516 1.242) 8.607 9.027 ( 0.000 -9.283 -0.550) 9.300 9.059 ( 0.000 14.088 -2.027) 14.233 9.585 ( 0.000 -9.794 -0.314) 9.799 10.946 ( 0.000 13.534 1.433) 13.609 11.755 ( 0.000 -22.374 0.148) 22.374 14.543 ( 0.000 -10.867 7.568) 13.242 17.618 ( 0.000 1.421 0.269) 1.446 17.678 ( 0.000 -1.422 1.116) 1.808 30.298 ( 0.000 -0.869 -0.809) 1.187 49.265 ( 0.000 -1.195 0.953) 1.528 ======================= Grid point 321 (70/144) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.112 ( 1.931 1.931 13.697) 13.967 4.650 ( -1.364 -1.364 13.578) 13.714 5.388 ( 5.080 5.080 4.091) 8.268 5.616 ( -0.163 -0.163 -2.852) 2.861 5.754 ( -0.854 -0.854 1.504) 1.929 6.810 ( 5.272 5.272 -6.510) 9.898 7.175 ( -10.550 -10.550 0.196) 14.921 7.491 ( 5.437 5.437 -5.512) 9.461 7.669 ( 1.633 1.633 2.333) 3.283 8.099 ( -6.106 -6.106 -10.145) 13.322 8.814 ( 1.809 1.809 0.515) 2.609 8.865 ( -1.087 -1.087 0.344) 1.575 9.283 ( 3.587 3.587 -2.810) 5.799 9.400 ( -1.832 -1.832 -0.919) 2.749 11.081 ( 9.305 9.305 0.330) 13.164 11.518 ( -11.445 -11.445 0.393) 16.190 14.429 ( -5.947 -5.947 9.252) 12.503 17.634 ( 0.693 0.693 0.339) 1.037 17.661 ( -0.624 -0.624 0.694) 1.122 30.288 ( -0.411 -0.411 -1.004) 1.160 49.256 ( -1.010 -1.010 1.275) 1.914 ======================= Grid point 322 (71/144) ======================= q-point: (-0.50 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.137 ( 0.000 -1.159 13.089) 13.140 4.630 ( 0.000 1.565 15.429) 15.508 5.495 ( 0.001 -0.450 4.000) 4.025 5.526 ( -0.001 -2.958 1.693) 3.408 5.787 ( 0.000 7.451 0.130) 7.452 6.846 ( 0.000 6.791 -5.881) 8.984 7.074 ( -0.000 -14.034 -3.707) 14.515 7.556 ( 0.000 9.095 -4.767) 10.268 7.679 ( -0.000 2.090 2.515) 3.269 8.029 ( 0.000 -11.706 -10.795) 15.923 8.800 ( 0.000 5.028 0.767) 5.087 8.890 ( 0.000 -4.029 0.525) 4.063 9.281 ( 0.000 7.480 -2.774) 7.978 9.419 ( 0.000 -5.973 -2.273) 6.391 11.181 ( 0.001 8.584 0.523) 8.600 11.398 ( -0.000 -12.319 0.262) 12.322 14.367 ( 0.000 -6.087 10.004) 11.710 17.640 ( 0.000 0.782 0.319) 0.844 17.656 ( 0.000 -0.731 0.537) 0.907 30.284 ( 0.000 -0.469 -1.080) 1.178 49.246 ( 0.000 -0.648 1.396) 1.539 ======================= Grid point 344 (72/144) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.127 ( 0.000 0.000 13.922) 13.922 4.646 ( 0.000 0.000 16.889) 16.889 5.489 ( 0.000 0.000 4.232) 4.232 5.489 ( 0.000 0.000 4.232) 4.232 5.882 ( 0.000 0.000 0.803) 0.803 6.915 ( 0.000 0.000 -6.854) 6.854 6.915 ( 0.000 0.000 -6.854) 6.854 7.701 ( 0.000 0.000 2.497) 2.497 7.701 ( 0.000 0.000 2.497) 2.497 7.851 ( -0.000 -0.000 -17.821) 17.821 8.852 ( 0.000 0.000 0.714) 0.714 8.852 ( 0.000 0.000 0.714) 0.714 9.357 ( 0.000 0.000 -3.110) 3.110 9.357 ( 0.000 0.000 -3.110) 3.110 11.271 ( 0.000 0.000 0.351) 0.351 11.271 ( 0.000 0.000 0.351) 0.351 14.305 ( 0.000 0.000 10.906) 10.906 17.648 ( 0.000 0.000 0.337) 0.337 17.648 ( 0.000 0.000 0.337) 0.337 30.279 ( 0.000 0.000 -1.177) 1.177 49.239 ( 0.000 0.000 1.558) 1.558 ======================= Grid point 450 (73/144) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 7.558) 7.558 0.504 ( -0.000 0.000 7.558) 7.558 2.950 ( 0.000 0.000 63.117) 63.117 3.022 ( 0.000 0.000 -5.339) 5.339 3.022 ( 0.000 0.000 -5.339) 5.339 5.211 ( 0.000 0.000 0.890) 0.890 5.211 ( 0.000 0.000 0.890) 0.890 5.685 ( 0.000 0.000 -40.612) 40.612 6.742 ( -0.000 0.000 -1.559) 1.559 6.742 ( 0.000 0.000 -1.559) 1.559 7.706 ( 0.000 0.000 1.039) 1.039 7.706 ( -0.000 0.000 1.039) 1.039 7.860 ( 0.000 0.000 -1.137) 1.137 7.860 ( 0.000 -0.000 -1.137) 1.137 8.299 ( -0.000 0.000 -6.879) 6.879 10.268 ( 0.000 0.000 15.486) 15.486 17.454 ( 0.000 0.000 0.317) 0.317 17.454 ( 0.000 0.000 0.317) 0.317 18.724 ( -0.000 0.000 2.159) 2.159 30.396 ( 0.000 0.000 -0.552) 0.552 52.311 ( -0.000 0.000 3.133) 3.133 ======================= Grid point 451 (74/144) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 40.103 0.000 3.552) 40.260 1.521 ( 62.984 0.000 4.839) 63.170 2.662 ( -5.018 0.000 30.849) 31.254 3.130 ( 10.384 0.000 -5.008) 11.529 3.636 ( 36.874 0.000 22.944) 43.429 5.265 ( 5.058 0.000 0.888) 5.136 5.387 ( 11.393 0.000 -11.000) 15.837 5.747 ( 12.877 0.000 -12.777) 18.141 6.784 ( 4.139 0.000 -1.598) 4.437 7.260 ( 36.336 0.000 -17.470) 40.318 7.691 ( -5.397 0.000 -5.034) 7.381 7.694 ( -1.192 0.000 0.935) 1.515 7.837 ( -2.262 0.000 -1.037) 2.489 7.981 ( 17.613 0.000 -11.097) 20.817 8.548 ( 21.118 0.000 -1.317) 21.159 10.537 ( 28.011 0.000 7.186) 28.918 17.369 ( -9.049 0.000 2.058) 9.280 17.456 ( 0.117 0.000 0.303) 0.325 18.521 ( -16.701 0.000 8.181) 18.597 30.369 ( -2.241 0.000 -0.518) 2.300 52.034 ( -24.638 0.000 9.353) 26.354 ======================= Grid point 452 (75/144) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 41.347 0.000 1.788) 41.386 2.414 ( 17.968 0.000 29.396) 34.453 3.081 ( 50.811 0.000 -3.242) 50.914 3.421 ( 17.600 0.000 -4.080) 18.067 4.373 ( 32.667 0.000 24.651) 40.924 5.397 ( 7.249 0.000 0.817) 7.295 5.648 ( 19.351 0.000 -16.917) 25.703 6.196 ( 25.146 0.000 4.157) 25.487 6.910 ( 8.265 0.000 -1.691) 8.437 7.514 ( -8.687 0.000 -11.749) 14.612 7.660 ( -2.069 0.000 0.690) 2.180 7.769 ( -4.338 0.000 -0.786) 4.409 7.927 ( 27.031 0.000 -17.448) 32.173 8.457 ( 27.256 0.000 -7.858) 28.366 9.015 ( 22.699 0.000 -0.411) 22.703 11.376 ( 50.162 0.000 -11.804) 51.532 17.061 ( -21.044 0.000 8.120) 22.557 17.459 ( 0.211 0.000 0.265) 0.339 18.208 ( -11.626 0.000 11.210) 16.150 30.327 ( -1.553 0.000 -0.998) 1.846 51.437 ( -31.852 0.000 13.683) 34.667 ======================= Grid point 453 (76/144) ======================= q-point: ( 0.21 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 38.200 0.000 0.736) 38.207 2.749 ( 19.312 0.000 24.252) 31.002 3.816 ( 20.654 0.000 -2.650) 20.824 4.080 ( 37.868 0.000 -10.788) 39.375 4.964 ( 30.992 0.000 22.843) 38.501 5.532 ( 5.512 0.000 0.510) 5.535 6.224 ( 33.018 0.000 -8.361) 34.060 6.601 ( 13.374 0.000 2.910) 13.687 7.113 ( 11.535 0.000 -1.764) 11.669 7.330 ( -7.239 0.000 -13.622) 15.426 7.614 ( -2.405 0.000 0.510) 2.458 7.664 ( -5.895 0.000 -0.547) 5.921 8.410 ( 20.872 0.000 -16.758) 26.767 9.124 ( 38.640 0.000 1.325) 38.663 9.457 ( 21.207 0.000 1.819) 21.285 12.371 ( 44.755 0.000 -15.833) 47.473 16.580 ( -24.562 0.000 11.266) 27.023 17.464 ( 0.265 0.000 0.209) 0.338 18.056 ( -4.330 0.000 8.583) 9.614 30.313 ( 0.161 0.000 -1.354) 1.364 50.797 ( -30.525 0.000 10.717) 32.352 ======================= Grid point 454 (77/144) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 26.220 0.000 15.211) 30.313 3.444 ( 33.563 0.000 -0.312) 33.564 4.234 ( 20.018 0.000 -0.796) 20.034 4.515 ( 9.797 0.000 1.019) 9.850 5.601 ( 0.969 0.000 -0.152) 0.981 5.731 ( 39.548 0.000 6.120) 40.019 6.580 ( -3.811 0.000 -9.698) 10.420 6.753 ( 1.485 0.000 -3.193) 3.522 7.357 ( 11.551 0.000 -1.619) 11.664 7.505 ( 30.334 0.000 -0.520) 30.339 7.527 ( -6.663 0.000 -0.231) 6.667 7.580 ( -1.178 0.000 0.180) 1.192 8.808 ( 18.751 0.000 -15.522) 24.342 9.768 ( 17.213 0.000 6.443) 18.379 10.054 ( 42.429 0.000 2.707) 42.515 13.134 ( 30.103 0.000 -10.363) 31.836 16.110 ( -21.113 0.000 8.289) 22.682 17.469 ( 0.267 0.000 0.148) 0.305 18.001 ( -1.634 0.000 6.730) 6.925 30.330 ( 1.397 0.000 -0.987) 1.711 50.219 ( -26.002 0.000 5.860) 26.654 ======================= Grid point 455 (78/144) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.787 ( 29.331 0.000 8.100) 30.429 4.069 ( 27.905 0.000 -1.391) 27.940 4.607 ( 16.298 0.000 1.237) 16.345 4.632 ( 3.608 0.000 8.836) 9.544 5.565 ( -4.581 0.000 -0.980) 4.685 6.249 ( -15.035 0.000 -5.835) 16.128 6.321 ( 4.181 0.000 -11.132) 11.891 6.888 ( 16.884 0.000 -8.247) 18.790 7.383 ( -6.543 0.000 -0.147) 6.545 7.500 ( 0.785 0.000 -0.277) 0.832 7.649 ( 8.516 0.000 -1.112) 8.588 8.253 ( 37.434 0.000 10.970) 39.008 9.160 ( 15.496 0.000 -12.960) 20.201 9.998 ( 6.300 0.000 3.828) 7.372 10.902 ( 38.304 0.000 8.730) 39.287 13.595 ( 15.685 0.000 -4.799) 16.403 15.738 ( -15.300 0.000 2.653) 15.528 17.474 ( 0.215 0.000 0.092) 0.234 17.978 ( -0.713 0.000 5.730) 5.775 30.363 ( 1.680 0.000 -0.199) 1.691 49.758 ( -19.097 0.000 1.886) 19.190 ======================= Grid point 456 (79/144) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.342 ( 21.515 0.000 6.233) 22.400 4.562 ( 19.930 0.000 -2.042) 20.034 4.736 ( 10.373 0.000 8.696) 13.535 4.878 ( 10.171 0.000 2.468) 10.466 5.422 ( -9.051 0.000 -1.330) 9.148 5.749 ( -27.463 0.000 -5.742) 28.057 6.347 ( -1.937 0.000 -15.153) 15.276 7.268 ( -4.326 0.000 -0.682) 4.380 7.279 ( 15.977 0.000 -11.922) 19.935 7.497 ( -0.334 0.000 0.598) 0.685 7.807 ( 5.848 0.000 -1.507) 6.039 8.907 ( 24.861 0.000 13.889) 28.477 9.428 ( 11.066 0.000 -3.626) 11.645 10.028 ( -2.896 0.000 -1.712) 3.364 11.536 ( 22.772 0.000 13.016) 26.230 13.796 ( 5.115 0.000 -1.652) 5.375 15.499 ( -8.060 0.000 -2.725) 8.508 17.478 ( 0.120 0.000 0.053) 0.131 17.968 ( -0.303 0.000 5.191) 5.200 30.392 ( 1.087 0.000 0.503) 1.197 49.458 ( -10.156 0.000 -0.548) 10.171 ======================= Grid point 457 (80/144) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.523 ( 0.000 0.000 12.587) 12.587 4.795 ( 0.000 0.000 -0.969) 0.969 5.005 ( 0.000 0.000 0.597) 0.597 5.159 ( 0.001 0.000 -15.464) 15.464 5.189 ( -0.001 0.000 12.484) 12.484 5.278 ( 0.000 0.000 -0.375) 0.375 6.321 ( 0.000 0.000 -17.159) 17.159 7.222 ( 0.000 0.000 -0.961) 0.961 7.447 ( 0.000 0.000 -13.496) 13.496 7.494 ( 0.000 0.000 0.805) 0.805 7.868 ( 0.000 0.000 -1.532) 1.532 9.171 ( 0.000 0.000 7.168) 7.168 9.576 ( 0.000 0.000 17.501) 17.501 9.957 ( -0.000 0.000 -13.755) 13.755 11.775 ( 0.000 0.000 14.865) 14.865 13.841 ( 0.000 0.000 -0.825) 0.825 15.417 ( 0.000 0.000 -4.998) 4.998 17.479 ( 0.000 0.000 0.039) 0.039 17.965 ( 0.000 0.000 5.013) 5.013 30.403 ( 0.000 0.000 0.773) 0.773 49.354 ( 0.000 0.000 -1.359) 1.359 ======================= Grid point 466 (81/144) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 29.488 29.488 5.131) 42.017 2.031 ( 38.001 38.001 9.027) 54.495 2.646 ( 6.573 6.573 21.606) 23.521 3.324 ( 14.084 14.084 -5.946) 20.786 3.890 ( 23.708 23.708 25.220) 41.955 5.369 ( 5.895 5.895 -11.673) 14.345 5.551 ( 15.608 15.608 1.118) 22.101 5.778 ( 7.237 7.237 -6.742) 12.256 6.952 ( 10.149 10.149 -1.256) 14.407 7.430 ( 12.870 12.870 -11.913) 21.753 7.587 ( -1.289 -1.289 -14.311) 14.427 7.809 ( 4.927 4.927 1.089) 7.053 7.950 ( 4.208 4.208 -1.464) 6.129 8.045 ( 11.830 11.830 -14.031) 21.835 8.678 ( 12.821 12.821 -1.211) 18.173 10.796 ( 25.799 25.799 -0.466) 36.488 17.271 ( -10.033 -10.033 4.166) 14.787 17.460 ( 0.295 0.295 0.321) 0.527 18.373 ( -12.151 -12.151 10.787) 20.289 30.349 ( -1.648 -1.648 -0.665) 2.423 51.806 ( -20.665 -20.665 12.257) 31.691 ======================= Grid point 467 (82/144) ======================= q-point: ( 0.14 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 36.764 18.414 4.013) 41.313 2.501 ( 13.085 7.073 29.983) 33.470 3.295 ( 48.195 22.100 -6.866) 53.463 3.643 ( 17.956 18.878 -5.324) 26.592 4.448 ( 27.353 7.661 25.411) 38.113 5.544 ( 10.727 10.097 -5.689) 15.792 5.778 ( 12.756 15.219 -7.806) 21.337 6.182 ( 25.372 -0.401 3.400) 25.602 7.129 ( 8.402 18.769 -1.647) 20.630 7.390 ( -7.168 -7.805 -12.051) 16.047 7.810 ( 0.207 12.655 -0.472) 12.665 7.923 ( 6.839 8.233 -5.761) 12.155 7.975 ( 11.108 7.390 -11.715) 17.755 8.458 ( 26.111 0.676 -7.323) 27.127 9.017 ( 18.924 0.699 0.318) 18.939 11.531 ( 43.158 14.964 -13.747) 47.703 16.954 ( -20.580 -10.391 9.642) 24.990 17.466 ( 0.280 0.588 0.300) 0.718 18.144 ( -8.757 -5.433 10.692) 14.850 30.318 ( -1.148 -0.759 -1.171) 1.807 51.288 ( -28.417 -13.902 13.491) 34.391 ======================= Grid point 468 (83/144) ======================= q-point: ( 0.21 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 23.973 7.431 18.163) 30.981 2.876 ( 31.259 11.850 7.625) 34.289 3.986 ( 20.108 15.889 -2.488) 25.749 4.206 ( 30.182 11.408 -9.535) 33.646 5.003 ( 32.113 4.873 19.700) 37.987 5.684 ( 3.305 12.441 1.370) 12.945 6.243 ( 27.842 2.033 -8.004) 29.040 6.602 ( 14.285 1.098 2.126) 14.484 7.242 ( -1.645 -2.775 -10.710) 11.186 7.336 ( 8.818 17.401 -3.939) 19.902 7.770 ( -2.646 14.233 0.237) 14.479 7.836 ( -6.816 14.263 -0.836) 15.830 8.380 ( 19.678 -2.790 -16.593) 25.891 9.111 ( 37.638 -1.117 1.645) 37.690 9.413 ( 19.887 -4.177 2.240) 20.444 12.396 ( 39.544 2.573 -15.165) 42.430 16.493 ( -23.360 -8.316 11.506) 27.336 17.472 ( 0.299 0.736 0.244) 0.831 18.025 ( -3.579 -2.815 8.047) 9.245 30.309 ( 0.271 -0.340 -1.415) 1.481 50.705 ( -28.242 -8.709 10.051) 31.217 ======================= Grid point 469 (84/144) ======================= q-point: ( 0.29 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 25.617 5.088 15.644) 30.445 3.551 ( 31.954 9.962 0.203) 33.471 4.372 ( 17.662 12.289 0.400) 21.520 4.557 ( 8.804 4.611 1.825) 10.105 5.695 ( 2.310 8.037 -1.785) 8.551 5.782 ( 34.873 5.198 5.283) 35.652 6.511 ( -5.412 -6.609 -11.052) 13.968 6.764 ( 3.325 2.478 -2.948) 5.088 7.507 ( 30.037 1.087 0.882) 30.070 7.537 ( 9.326 16.413 -2.065) 18.990 7.673 ( -7.716 12.660 -0.704) 14.843 7.736 ( -0.701 14.731 0.258) 14.750 8.770 ( 18.741 -3.483 -14.862) 24.171 9.712 ( 15.923 -5.450 5.926) 17.843 10.006 ( 41.554 -4.597 3.249) 41.934 13.078 ( 27.177 -5.282 -9.688) 29.332 16.045 ( -20.261 -6.299 8.249) 22.765 17.478 ( 0.288 0.812 0.175) 0.879 17.977 ( -1.429 -2.150 6.367) 6.871 30.326 ( 1.341 -0.336 -1.008) 1.710 50.166 ( -24.432 -5.086 5.465) 25.547 ======================= Grid point 470 (85/144) ======================= q-point: ( 0.36 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( 28.298 3.165 8.729) 29.782 4.146 ( 26.379 7.206 -1.448) 27.384 4.617 ( 5.093 1.141 9.934) 11.222 4.755 ( 13.297 11.574 1.220) 17.670 5.632 ( -5.644 5.974 -1.598) 8.372 6.204 ( -19.471 -4.620 -8.416) 21.709 6.340 ( 10.815 2.657 -9.984) 14.957 6.914 ( 15.799 2.921 -6.998) 17.524 7.496 ( -7.663 10.485 -0.209) 12.989 7.627 ( -0.216 11.895 -0.467) 11.906 7.818 ( 7.592 15.654 -1.427) 17.456 8.235 ( 36.115 -1.550 10.806) 37.729 9.121 ( 15.259 -3.526 -11.956) 19.703 9.931 ( 6.149 -6.502 3.186) 9.500 10.828 ( 37.088 -7.091 8.711) 38.752 13.495 ( 14.183 -9.579 -4.413) 17.675 15.687 ( -14.797 -5.007 2.824) 15.874 17.483 ( 0.229 0.856 0.109) 0.893 17.958 ( -0.634 -1.946 5.443) 5.815 30.357 ( 1.577 -0.518 -0.243) 1.678 49.731 ( -18.050 -2.560 1.775) 18.317 ======================= Grid point 471 (86/144) ======================= q-point: ( 0.43 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.356 ( 20.978 1.484 5.963) 21.860 4.599 ( 18.351 1.386 0.136) 18.404 4.723 ( 8.430 2.497 8.494) 12.225 5.003 ( 10.322 9.897 0.838) 14.324 5.475 ( -9.622 4.822 -2.118) 10.970 5.740 ( -24.465 -0.376 -5.191) 25.012 6.387 ( -1.635 3.931 -14.986) 15.579 7.273 ( 12.918 0.836 -8.149) 15.297 7.372 ( -2.696 8.638 -2.870) 9.494 7.615 ( -0.519 11.106 0.281) 11.122 7.954 ( 4.978 13.511 -1.894) 14.523 8.875 ( 24.935 -3.035 13.787) 28.654 9.373 ( 9.383 -5.207 -2.723) 11.071 9.966 ( -2.230 -6.007 -2.928) 7.044 11.443 ( 22.100 -8.970 12.700) 27.021 13.676 ( 4.522 -11.612 -1.457) 12.546 15.455 ( -7.833 -4.308 -2.203) 9.207 17.487 ( 0.127 0.880 0.063) 0.892 17.949 ( -0.269 -1.859 4.939) 5.284 30.385 ( 1.017 -0.700 0.422) 1.305 49.448 ( -9.619 -1.011 -0.481) 9.684 ======================= Grid point 472 (87/144) ======================= q-point: (-0.50 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.529 ( 0.000 0.648 12.308) 12.325 4.865 ( 0.000 4.851 1.438) 5.060 4.929 ( 0.000 -3.547 2.491) 4.334 5.143 ( 0.000 -1.067 -15.108) 15.146 5.337 ( 0.000 5.262 -0.825) 5.326 5.338 ( -0.001 12.225 8.306) 14.780 6.363 ( 0.000 4.125 -16.761) 17.261 7.301 ( 0.000 7.292 -0.608) 7.318 7.450 ( 0.000 0.923 -11.706) 11.742 7.611 ( 0.000 10.833 -0.024) 10.833 8.006 ( 0.000 12.649 -1.920) 12.794 9.149 ( 0.000 -1.799 7.200) 7.421 9.484 ( 0.000 -9.014 16.864) 19.121 9.912 ( -0.000 -4.400 -13.793) 14.477 11.675 ( 0.000 -9.633 14.424) 17.345 13.716 ( 0.000 -12.179 -0.690) 12.198 15.375 ( 0.000 -4.093 -4.298) 5.935 17.488 ( 0.000 0.888 0.046) 0.890 17.946 ( 0.000 -1.831 4.772) 5.111 30.395 ( 0.000 -0.773 0.677) 1.028 49.349 ( 0.000 -0.483 -1.234) 1.325 ======================= Grid point 482 (88/144) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 28.464 28.464 5.082) 40.574 2.692 ( 12.424 12.424 27.792) 32.880 3.890 ( 31.699 31.699 -8.356) 45.602 4.068 ( 21.308 21.308 -6.625) 30.854 4.698 ( 17.714 17.714 23.366) 34.258 5.750 ( 10.837 10.837 -6.905) 16.810 6.108 ( 8.135 8.135 -0.950) 11.544 6.316 ( 19.656 19.656 2.087) 27.876 7.239 ( -6.101 -6.101 -13.579) 16.088 7.545 ( 18.815 18.815 -1.172) 26.635 8.033 ( 8.361 8.361 -17.089) 20.781 8.083 ( 8.102 8.102 1.339) 11.537 8.172 ( 6.524 6.524 -2.165) 9.476 8.572 ( 14.884 14.884 -4.057) 21.436 9.082 ( 6.781 6.781 2.511) 9.913 11.950 ( 25.008 25.008 -15.664) 38.680 16.657 ( -18.096 -18.096 11.975) 28.255 17.479 ( 0.627 0.627 0.332) 0.946 18.032 ( -4.809 -4.809 8.760) 11.091 30.303 ( -0.494 -0.494 -1.478) 1.635 50.919 ( -21.283 -21.283 11.693) 32.290 ======================= Grid point 483 (89/144) ======================= q-point: ( 0.21 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 18.464 13.255 22.712) 32.132 3.210 ( 30.920 20.437 4.141) 37.294 4.357 ( 14.484 15.122 1.691) 21.008 4.504 ( 19.062 19.541 -6.132) 27.979 5.217 ( 33.479 17.260 9.152) 38.762 5.895 ( 1.861 5.966 -0.327) 6.258 6.296 ( 10.443 1.773 -7.295) 12.861 6.713 ( 14.942 11.211 1.827) 18.769 7.194 ( 5.001 0.542 -9.315) 10.586 7.821 ( 8.527 26.381 -4.180) 28.039 8.125 ( -2.372 17.415 0.571) 17.585 8.172 ( -2.780 17.913 -1.479) 18.187 8.313 ( 17.183 -1.930 -14.790) 22.753 9.094 ( 32.854 0.280 2.608) 32.958 9.304 ( 14.726 -5.751 3.386) 16.167 12.478 ( 25.444 5.486 -13.048) 29.116 16.259 ( -20.216 -14.251 11.415) 27.241 17.491 ( 0.526 1.031 0.309) 1.198 17.959 ( -2.558 -3.324 6.735) 7.935 30.302 ( 0.385 -0.243 -1.477) 1.546 50.465 ( -22.712 -14.334 8.163) 28.070 ======================= Grid point 484 (90/144) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( 22.979 10.581 17.096) 30.534 3.819 ( 28.482 15.808 1.370) 32.604 4.557 ( 6.207 4.181 9.855) 12.375 4.822 ( 13.621 21.684 -3.554) 25.852 5.865 ( -1.130 6.716 -3.580) 7.694 5.941 ( 31.464 11.007 -0.084) 33.334 6.331 ( -7.504 -10.500 -12.927) 18.267 6.896 ( 4.501 10.641 -1.483) 11.648 7.549 ( 27.751 3.269 2.634) 28.067 7.922 ( -0.137 18.401 -3.049) 18.652 8.000 ( -6.456 18.765 -1.479) 19.900 8.142 ( 1.073 22.955 -0.697) 22.991 8.705 ( 19.486 -0.350 -11.175) 22.465 9.551 ( 12.725 -10.201 4.546) 16.931 9.878 ( 38.254 -7.648 4.497) 39.270 12.934 ( 18.721 -8.515 -7.886) 22.027 15.865 ( -18.064 -11.082 7.938) 22.630 17.500 ( 0.417 1.316 0.242) 1.402 17.922 ( -1.197 -3.072 5.438) 6.360 30.318 ( 1.109 -0.445 -1.024) 1.574 50.023 ( -20.318 -8.666 4.428) 22.528 ======================= Grid point 485 (91/144) ======================= q-point: ( 0.36 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.917 ( 24.985 6.499 10.870) 28.011 4.336 ( 21.054 10.704 -0.695) 23.629 4.656 ( 5.294 2.762 13.321) 14.598 5.067 ( 10.162 17.918 -1.376) 20.645 5.769 ( -6.567 6.584 -3.668) 9.996 6.078 ( -15.321 -7.108 -10.273) 19.769 6.442 ( 12.314 7.424 -10.374) 17.730 7.023 ( 11.655 7.933 -4.201) 14.711 7.768 ( -9.578 15.188 0.077) 17.956 7.939 ( -0.255 16.916 -0.858) 16.940 8.144 ( 15.824 6.159 4.346) 17.528 8.264 ( 19.181 12.404 2.329) 22.961 9.056 ( 14.327 -0.607 -7.629) 16.243 9.742 ( 6.014 -11.739 1.098) 13.236 10.626 ( 33.765 -12.376 8.484) 36.949 13.222 ( 9.709 -16.778 -3.414) 19.683 15.542 ( -13.472 -9.000 3.299) 16.534 17.507 ( 0.297 1.477 0.162) 1.515 17.905 ( -0.555 -3.072 4.670) 5.617 30.343 ( 1.260 -0.859 -0.356) 1.566 49.659 ( -15.216 -4.416 1.508) 15.915 ======================= Grid point 486 (92/144) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.403 ( 20.429 2.815 6.040) 21.488 4.585 ( 6.462 -0.972 9.575) 11.592 4.871 ( 14.130 9.959 2.402) 17.453 5.209 ( 2.575 8.565 -4.161) 9.864 5.588 ( -10.840 5.711 -3.768) 12.819 5.780 ( -12.026 5.959 -2.205) 13.601 6.508 ( -1.219 8.029 -14.277) 16.425 7.309 ( 12.210 2.967 -6.022) 13.934 7.605 ( -5.708 13.488 -1.265) 14.701 7.918 ( -0.973 17.822 -0.087) 17.849 8.266 ( 3.082 13.633 -2.730) 14.241 8.800 ( 24.447 -4.004 12.629) 27.806 9.254 ( 4.260 -4.402 0.471) 6.144 9.799 ( 0.094 -9.900 -6.328) 11.750 11.188 ( 20.307 -15.518 11.651) 28.088 13.341 ( 2.698 -20.853 -0.978) 21.049 15.330 ( -7.220 -7.833 -0.703) 10.676 17.512 ( 0.156 1.551 0.098) 1.562 17.897 ( -0.230 -3.077 4.241) 5.244 30.365 ( 0.810 -1.224 0.197) 1.481 49.419 ( -8.148 -1.733 -0.276) 8.335 ======================= Grid point 487 (93/144) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.556 ( 0.000 2.265 11.677) 11.894 4.781 ( 0.000 -6.912 8.620) 11.049 5.071 ( 0.000 10.640 -2.450) 10.918 5.131 ( -0.000 0.154 -14.188) 14.189 5.468 ( 0.000 7.012 -1.716) 7.218 5.642 ( 0.000 17.183 6.317) 18.307 6.488 ( 0.000 8.120 -15.574) 17.564 7.430 ( 0.000 3.069 -4.297) 5.280 7.555 ( 0.000 11.071 -4.365) 11.900 7.908 ( 0.000 17.686 -0.056) 17.686 8.297 ( 0.000 12.853 -2.987) 13.196 9.138 ( 0.000 2.386 7.414) 7.788 9.222 ( -0.000 -16.257 14.906) 22.056 9.789 ( 0.000 -7.156 -13.896) 15.631 11.402 ( 0.000 -16.602 13.040) 21.111 13.363 ( 0.000 -22.038 -0.374) 22.041 15.256 ( 0.000 -7.461 -2.313) 7.811 17.514 ( 0.000 1.572 0.074) 1.574 17.895 ( 0.000 -3.074 4.098) 5.123 30.373 ( 0.000 -1.365 0.408) 1.425 49.336 ( 0.000 -0.810 -0.871) 1.189 ======================= Grid point 498 (94/144) ======================= q-point: ( 0.21 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( 17.046 17.046 21.569) 32.347 3.674 ( 24.457 24.457 4.384) 34.865 4.535 ( 4.994 4.994 10.128) 12.347 4.960 ( 21.685 21.685 -6.424) 31.333 5.682 ( 26.692 26.692 -1.292) 37.770 5.938 ( -0.369 -0.369 -3.983) 4.017 6.264 ( -4.972 -4.972 -10.185) 12.376 6.993 ( 13.029 13.029 2.909) 18.655 7.309 ( 11.386 11.386 -2.102) 16.239 8.181 ( 0.316 0.316 -17.446) 17.452 8.323 ( 13.378 13.378 -0.940) 18.943 8.375 ( 6.337 6.337 -1.194) 9.042 8.638 ( 20.893 20.893 -0.213) 29.548 9.191 ( 8.934 8.934 5.005) 13.590 9.244 ( 5.310 5.310 3.659) 8.353 12.611 ( 7.261 7.261 -9.525) 14.006 15.941 ( -16.483 -16.483 9.908) 25.329 17.511 ( 0.964 0.964 0.343) 1.406 17.899 ( -2.416 -2.416 5.352) 6.350 30.301 ( 0.200 0.200 -1.339) 1.369 50.150 ( -16.187 -16.187 5.598) 23.566 ======================= Grid point 499 (95/144) ======================= q-point: ( 0.29 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.682 ( 19.152 14.253 18.972) 30.494 4.170 ( 23.612 18.365 2.955) 30.058 4.611 ( 3.224 1.759 13.478) 13.969 5.306 ( 11.543 24.298 -5.449) 27.447 5.912 ( -0.831 -2.636 -7.288) 7.794 6.110 ( -8.605 -9.225 -9.737) 15.935 6.238 ( 24.911 16.643 -8.291) 31.085 7.162 ( 3.736 14.000 1.194) 14.539 7.646 ( 20.660 6.462 4.753) 22.163 8.169 ( -0.663 2.591 -9.686) 10.049 8.359 ( -4.373 14.346 -3.305) 15.358 8.486 ( 1.694 13.757 -1.129) 13.907 8.988 ( 14.224 27.751 -0.340) 31.186 9.316 ( 8.154 -11.935 2.399) 14.653 9.716 ( 31.513 -7.619 5.417) 32.870 12.752 ( 6.097 -8.974 -5.457) 12.145 15.613 ( -15.363 -13.353 7.142) 21.572 17.529 ( 0.731 1.422 0.315) 1.630 17.861 ( -1.410 -2.811 4.312) 5.337 30.310 ( 0.618 -0.312 -0.964) 1.187 49.829 ( -14.932 -10.096 3.122) 18.293 ======================= Grid point 500 (96/144) ======================= q-point: ( 0.36 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.075 ( 19.277 8.786 15.088) 26.008 4.546 ( 8.940 9.140 4.384) 13.516 4.742 ( 13.930 6.379 10.479) 18.562 5.409 ( -1.148 13.010 -6.488) 14.583 5.874 ( -7.076 3.090 -6.345) 9.994 5.964 ( -0.777 -1.582 -8.470) 8.651 6.633 ( 11.201 11.079 -10.532) 18.951 7.226 ( 5.556 11.552 -1.191) 12.874 8.028 ( 1.599 4.489 4.116) 6.296 8.104 ( 6.985 4.764 2.456) 8.805 8.352 ( 4.490 12.673 -3.121) 13.802 8.487 ( 0.816 8.805 -2.908) 9.309 9.214 ( 7.596 13.204 2.606) 15.454 9.490 ( 8.076 -9.835 -4.086) 13.366 10.358 ( 29.659 -12.712 7.361) 33.098 12.842 ( 2.536 -20.008 -2.160) 20.283 15.334 ( -11.766 -11.156 4.027) 16.706 17.541 ( 0.462 1.737 0.239) 1.814 17.840 ( -0.713 -3.205 3.638) 4.901 30.324 ( 0.732 -0.951 -0.495) 1.298 49.560 ( -11.335 -5.199 1.221) 12.530 ======================= Grid point 501 (97/144) ======================= q-point: ( 0.43 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.442 ( 15.944 0.440 11.133) 19.452 4.615 ( 1.123 4.594 10.323) 11.355 5.075 ( 14.645 9.424 0.635) 17.427 5.303 ( -7.536 1.450 -9.385) 12.123 5.702 ( -7.915 5.102 -4.614) 10.486 5.995 ( 1.480 14.007 0.528) 14.094 6.705 ( -0.982 10.964 -12.950) 16.997 7.396 ( 8.458 5.534 -2.484) 10.408 7.871 ( -7.169 10.949 0.555) 13.099 8.272 ( 3.097 11.077 -1.498) 11.599 8.410 ( 0.296 6.368 -0.430) 6.389 8.672 ( 14.657 -9.211 6.288) 18.418 9.285 ( -0.398 3.584 5.797) 6.827 9.624 ( 4.809 -3.503 -10.214) 11.820 10.856 ( 18.159 -15.488 9.396) 25.650 12.859 ( -0.391 -25.877 -0.446) 25.884 15.148 ( -6.391 -9.854 1.568) 11.849 17.547 ( 0.218 1.883 0.161) 1.902 17.830 ( -0.288 -3.414 3.262) 4.731 30.337 ( 0.482 -1.462 -0.122) 1.544 49.381 ( -6.100 -2.015 0.066) 6.425 ======================= Grid point 502 (98/144) ======================= q-point: (-0.50 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.625 ( 0.000 4.520 11.285) 12.156 4.639 ( 0.000 -6.750 10.078) 12.130 5.160 ( 0.000 2.905 -12.160) 12.502 5.285 ( 0.000 9.782 -2.171) 10.020 5.598 ( 0.000 5.302 -2.676) 5.939 6.007 ( 0.000 18.065 4.898) 18.718 6.686 ( 0.000 11.089 -13.812) 17.713 7.489 ( 0.000 3.478 -2.547) 4.311 7.795 ( 0.000 10.195 -0.747) 10.222 8.296 ( 0.000 19.798 -0.284) 19.800 8.411 ( 0.000 -1.827 -3.697) 4.124 8.859 ( 0.000 -17.985 11.171) 21.172 9.255 ( 0.000 4.836 5.659) 7.444 9.674 ( 0.000 -1.487 -12.210) 12.300 11.048 ( 0.000 -16.473 10.372) 19.466 12.850 ( 0.000 -27.682 -0.071) 27.682 15.082 ( 0.000 -9.419 0.626) 9.440 17.550 ( 0.000 1.919 0.128) 1.923 17.827 ( 0.000 -3.471 3.140) 4.680 30.342 ( 0.000 -1.655 0.018) 1.655 49.318 ( 0.000 -0.909 -0.318) 0.963 ======================= Grid point 514 (99/144) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.982 ( 14.675 14.675 20.812) 29.391 4.548 ( 18.367 18.367 3.929) 26.270 4.647 ( 2.426 2.426 12.943) 13.390 5.738 ( -9.872 -9.872 -14.006) 19.775 5.763 ( 17.359 17.359 -6.013) 25.275 5.987 ( -4.081 -4.081 -7.465) 9.435 6.593 ( 16.970 16.970 -8.381) 25.421 7.392 ( 7.137 7.137 2.540) 10.408 7.814 ( 9.981 9.981 5.884) 15.293 8.117 ( -3.445 -3.445 -10.085) 11.200 8.562 ( 4.197 4.197 -0.680) 5.975 8.741 ( 8.225 8.225 -1.230) 11.697 9.102 ( -5.338 -5.338 0.687) 7.581 9.590 ( 4.023 4.023 6.231) 8.438 9.642 ( 24.760 24.760 -0.142) 35.017 12.581 ( -7.706 -7.706 -2.948) 11.289 15.342 ( -12.913 -12.913 6.027) 19.231 17.555 ( 1.186 1.186 0.348) 1.712 17.812 ( -2.011 -2.011 3.318) 4.370 30.306 ( -0.087 -0.087 -0.813) 0.822 49.628 ( -9.488 -9.488 1.917) 13.554 ======================= Grid point 515 (100/144) ======================= q-point: ( 0.36 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.251 ( 11.349 7.780 21.089) 25.180 4.699 ( 3.425 6.898 9.222) 12.015 4.924 ( 17.542 10.801 4.433) 21.072 5.489 ( -11.280 -3.621 -12.702) 17.369 5.896 ( -5.201 0.051 -7.120) 8.817 6.095 ( 12.970 11.933 -5.248) 18.389 6.869 ( 8.731 11.523 -9.598) 17.353 7.458 ( 1.632 10.318 1.056) 10.499 8.003 ( 3.922 -3.915 7.715) 9.499 8.093 ( 3.042 -6.836 -4.771) 8.874 8.540 ( -2.399 10.837 -2.153) 11.306 8.793 ( -1.663 15.664 -0.465) 15.759 9.113 ( 3.719 -13.369 -1.111) 13.921 9.610 ( 3.129 5.770 1.862) 6.823 10.232 ( 26.507 5.157 2.785) 27.147 12.440 ( -6.323 -18.960 -0.963) 20.009 15.105 ( -10.114 -11.057 4.966) 15.786 17.575 ( 0.746 1.610 0.314) 1.802 17.780 ( -1.144 -2.646 2.611) 3.890 30.306 ( 0.067 -0.833 -0.624) 1.043 49.455 ( -7.262 -4.908 1.026) 8.825 ======================= Grid point 516 (101/144) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.437 ( 7.103 -0.361 16.704) 18.155 4.749 ( 0.575 7.688 9.320) 12.095 5.236 ( 9.897 6.349 -1.457) 11.848 5.332 ( -0.874 2.691 -6.957) 7.511 5.775 ( -6.581 1.918 -5.197) 8.602 6.288 ( 6.025 13.663 -0.643) 14.946 6.935 ( -0.489 11.313 -11.508) 16.145 7.523 ( 4.180 6.546 0.504) 7.783 7.918 ( -6.865 -9.072 5.124) 12.477 8.227 ( 5.853 -7.203 -4.199) 10.187 8.562 ( 3.309 2.164 1.831) 4.357 8.731 ( -3.204 17.618 -0.731) 17.922 9.175 ( 1.868 -10.597 -0.833) 10.792 9.681 ( 3.018 0.625 -1.932) 3.638 10.673 ( 16.020 0.470 4.642) 16.686 12.327 ( -4.501 -25.660 -0.026) 26.052 14.944 ( -5.547 -9.893 4.243) 12.110 17.586 ( 0.315 1.835 0.239) 1.877 17.764 ( -0.463 -3.023 2.219) 3.778 30.308 ( 0.084 -1.396 -0.473) 1.476 49.341 ( -3.918 -1.869 0.503) 4.370 ======================= Grid point 517 (102/144) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.521 ( 0.000 -4.500 11.713) 12.548 4.737 ( 0.000 6.369 11.910) 13.506 5.255 ( 0.000 6.549 -9.306) 11.379 5.453 ( 0.000 6.583 -0.924) 6.648 5.672 ( -0.000 2.026 -2.406) 3.146 6.346 ( 0.000 14.687 2.603) 14.916 6.923 ( 0.000 11.842 -12.241) 17.031 7.573 ( 0.000 4.632 0.499) 4.659 7.835 ( 0.000 -9.630 2.820) 10.034 8.290 ( 0.000 -8.696 -5.053) 10.057 8.600 ( 0.000 -0.617 4.837) 4.876 8.699 ( 0.000 15.831 -1.243) 15.880 9.191 ( 0.000 -8.469 -0.752) 8.503 9.714 ( 0.000 -0.714 -3.369) 3.444 10.842 ( 0.000 -1.097 5.534) 5.641 12.277 ( 0.000 -27.872 0.086) 27.872 14.887 ( 0.000 -9.492 3.992) 10.297 17.589 ( 0.000 1.884 0.199) 1.894 17.759 ( 0.000 -3.124 2.098) 3.763 30.309 ( 0.000 -1.605 -0.416) 1.658 49.300 ( 0.000 -0.804 0.333) 0.870 ======================= Grid point 530 (103/144) ======================= q-point: ( 0.36 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.372 ( 4.285 4.285 22.894) 23.683 4.840 ( 5.950 5.950 8.903) 12.250 5.153 ( 11.465 11.465 4.297) 16.774 5.396 ( -3.257 -3.257 -11.247) 12.153 5.867 ( -2.943 -2.943 -6.392) 7.627 6.340 ( 10.986 10.986 -6.167) 16.715 7.068 ( 7.164 7.164 -9.445) 13.852 7.606 ( 3.768 3.768 1.906) 5.660 7.820 ( -11.508 -11.508 8.097) 18.178 8.033 ( 0.315 0.315 -6.067) 6.084 8.715 ( 3.348 3.348 -0.006) 4.735 8.913 ( -2.603 -2.603 -2.830) 4.644 9.030 ( 5.975 5.975 -2.007) 8.685 9.568 ( -4.053 -4.053 3.755) 6.853 10.527 ( 18.195 18.195 0.164) 25.732 12.094 ( -14.721 -14.721 -0.047) 20.819 14.900 ( -8.786 -8.786 5.983) 13.791 17.603 ( 1.122 1.122 0.345) 1.624 17.735 ( -1.718 -1.718 1.796) 3.022 30.291 ( -0.591 -0.591 -0.724) 1.106 49.366 ( -3.756 -3.756 0.948) 5.395 ======================= Grid point 531 (104/144) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.437 ( 2.334 0.475 17.793) 17.952 4.891 ( -0.643 5.611 11.372) 12.697 5.361 ( 6.697 6.839 -0.625) 9.592 5.421 ( 6.908 5.712 -3.199) 9.518 5.781 ( -5.313 -1.166 -3.672) 6.563 6.520 ( 6.444 9.073 -4.181) 11.888 7.143 ( 0.899 8.525 -11.182) 14.090 7.580 ( -9.143 -16.253 5.938) 19.571 7.656 ( 0.037 1.734 1.641) 2.387 8.065 ( 2.002 -8.095 -6.628) 10.652 8.699 ( -1.317 8.302 0.575) 8.426 8.970 ( 3.963 -7.278 -0.882) 8.334 9.048 ( -2.286 11.849 -2.010) 12.234 9.548 ( 1.249 -10.527 0.351) 10.607 10.848 ( 12.238 13.008 0.943) 17.884 11.853 ( -8.757 -20.285 0.282) 22.096 14.760 ( -4.843 -7.924 6.803) 11.512 17.619 ( 0.457 1.426 0.308) 1.529 17.711 ( -0.716 -2.171 1.320) 2.640 30.282 ( -0.301 -1.075 -0.786) 1.365 49.307 ( -2.023 -1.402 0.943) 2.635 ======================= Grid point 532 (105/144) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.464 ( 0.000 -1.226 13.747) 13.801 4.873 ( 0.000 6.633 13.891) 15.394 5.423 ( 0.000 9.558 -5.152) 10.858 5.550 ( 0.000 3.145 1.459) 3.467 5.691 ( -0.000 0.508 -1.380) 1.470 6.588 ( 0.000 9.062 -1.008) 9.118 7.150 ( 0.000 10.286 -12.149) 15.919 7.459 ( 0.000 -23.064 2.082) 23.158 7.667 ( 0.000 3.864 1.772) 4.251 8.088 ( 0.000 -10.796 -6.023) 12.362 8.688 ( 0.000 7.242 1.424) 7.381 9.012 ( -0.000 13.180 -2.104) 13.347 9.015 ( 0.000 -7.652 -0.499) 7.668 9.567 ( 0.000 -11.060 -1.188) 11.124 10.981 ( 0.000 11.361 1.637) 11.478 11.759 ( 0.000 -22.300 0.143) 22.300 14.710 ( 0.000 -7.622 7.122) 10.431 17.624 ( 0.000 1.491 0.269) 1.515 17.704 ( 0.000 -2.291 1.181) 2.577 30.279 ( 0.000 -1.253 -0.807) 1.491 49.286 ( 0.000 -0.575 0.950) 1.110 ======================= Grid point 546 (106/144) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.452 ( 0.807 0.807 16.586) 16.625 4.968 ( 2.183 2.183 14.655) 14.976 5.489 ( 5.268 5.268 4.840) 8.884 5.564 ( 6.696 6.696 -2.496) 9.793 5.744 ( -1.407 -1.407 -2.111) 2.902 6.661 ( 4.980 4.980 -6.701) 9.722 7.174 ( -12.555 -12.555 -1.282) 17.802 7.309 ( 0.467 0.467 -9.693) 9.715 7.715 ( 1.684 1.684 1.705) 2.929 7.923 ( -5.183 -5.183 -5.301) 9.046 8.827 ( 2.050 2.050 0.635) 2.967 8.873 ( -0.182 -0.182 0.366) 0.448 9.219 ( 3.244 3.244 -2.845) 5.398 9.375 ( -4.194 -4.194 -1.251) 6.062 11.089 ( 9.337 9.337 0.294) 13.207 11.528 ( -11.466 -11.466 0.430) 16.222 14.633 ( -4.382 -4.382 8.662) 10.651 17.641 ( 0.690 0.690 0.340) 1.034 17.678 ( -1.036 -1.036 0.733) 1.638 30.265 ( -0.581 -0.581 -1.001) 1.295 49.285 ( -0.744 -0.744 1.271) 1.650 ======================= Grid point 547 (107/144) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.462 ( 0.000 0.647 15.756) 15.769 4.989 ( 0.000 4.426 16.427) 17.012 5.577 ( 0.001 3.177 3.129) 4.459 5.588 ( -0.001 0.789 3.966) 4.044 5.757 ( 0.000 7.785 -3.441) 8.511 6.719 ( 0.000 4.069 -5.044) 6.480 6.999 ( -0.000 -20.111 -2.905) 20.319 7.332 ( 0.000 7.433 -15.036) 16.773 7.729 ( -0.000 1.989 1.912) 2.759 7.870 ( 0.000 -9.873 -3.395) 10.441 8.819 ( 0.000 4.867 0.928) 4.955 8.903 ( 0.000 -3.393 0.597) 3.445 9.217 ( 0.000 6.789 -2.850) 7.363 9.364 ( 0.000 -7.577 -2.511) 7.983 11.193 ( 0.001 8.081 0.529) 8.098 11.403 ( -0.000 -12.174 0.238) 12.176 14.588 ( 0.000 -4.221 9.343) 10.253 17.647 ( 0.000 0.822 0.319) 0.881 17.668 ( 0.000 -1.198 0.558) 1.322 30.259 ( 0.000 -0.683 -1.078) 1.276 49.277 ( 0.000 -0.293 1.392) 1.423 ======================= Grid point 569 (108/144) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.472 ( 0.000 0.000 16.659) 16.659 5.037 ( 0.000 0.000 17.677) 17.677 5.594 ( 0.000 0.000 5.032) 5.032 5.594 ( 0.000 0.000 5.032) 5.032 5.883 ( -0.000 -0.000 -0.982) 0.982 6.759 ( 0.000 0.000 -6.964) 6.964 6.759 ( 0.000 0.000 -6.964) 6.964 7.423 ( 0.000 0.000 -20.011) 20.011 7.748 ( 0.000 0.000 1.727) 1.727 7.748 ( 0.000 0.000 1.727) 1.727 8.870 ( 0.000 0.000 0.876) 0.876 8.870 ( 0.000 0.000 0.876) 0.876 9.285 ( 0.000 0.000 -3.180) 3.180 9.285 ( 0.000 0.000 -3.180) 3.180 11.278 ( 0.000 0.000 0.313) 0.313 11.278 ( 0.000 0.000 0.313) 0.313 14.544 ( 0.000 0.000 10.148) 10.148 17.656 ( 0.000 0.000 0.337) 0.337 17.656 ( 0.000 0.000 0.337) 0.337 30.252 ( 0.000 0.000 -1.175) 1.175 49.274 ( 0.000 0.000 1.553) 1.553 ======================= Grid point 675 (109/144) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 2.961 ( -0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 -0.000) 0.000 5.221 ( -0.000 -0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 6.724 ( -0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 7.719 ( -0.000 0.000 0.000) 0.000 7.719 ( 0.000 -0.000 0.000) 0.000 7.846 ( 0.000 -0.000 0.000) 0.000 7.846 ( 0.000 -0.000 0.000) 0.000 8.235 ( -0.000 0.000 0.000) 0.000 10.433 ( -0.000 -0.000 0.000) 0.000 17.458 ( 0.000 -0.000 0.000) 0.000 17.458 ( 0.000 0.000 0.000) 0.000 18.748 ( 0.000 0.000 0.000) 0.000 30.390 ( -0.000 0.000 0.000) 0.000 52.346 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 677 (110/144) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 38.589 0.000 0.000) 38.589 1.574 ( 65.175 0.000 0.000) 65.175 2.886 ( -4.266 0.000 0.000) 4.266 3.073 ( 10.751 0.000 0.000) 10.751 4.218 ( 33.844 0.000 0.000) 33.844 4.979 ( 0.436 0.000 0.000) 0.436 5.275 ( 5.054 0.000 0.000) 5.054 5.619 ( 29.698 0.000 0.000) 29.698 6.766 ( 4.096 0.000 0.000) 4.096 7.101 ( 31.666 0.000 0.000) 31.666 7.633 ( -13.844 0.000 0.000) 13.844 7.706 ( -1.317 0.000 0.000) 1.317 7.824 ( -2.140 0.000 0.000) 2.140 7.898 ( 17.489 0.000 0.000) 17.489 8.536 ( 22.023 0.000 0.000) 22.023 10.628 ( 20.402 0.000 0.000) 20.402 17.388 ( -7.403 0.000 0.000) 7.403 17.459 ( 0.102 0.000 0.000) 0.102 18.600 ( -12.918 0.000 0.000) 12.918 30.364 ( -2.276 0.000 0.000) 2.276 52.125 ( -20.730 0.000 0.000) 20.730 ======================= Grid point 679 (111/144) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 40.679 0.000 0.000) 40.679 2.868 ( 3.304 0.000 0.000) 3.304 2.870 ( 60.243 0.000 -0.000) 60.243 3.374 ( 18.275 0.000 0.000) 18.275 5.058 ( 7.433 0.000 -0.000) 7.433 5.069 ( 47.509 0.000 0.000) 47.509 5.406 ( 7.170 0.000 0.000) 7.170 6.237 ( 27.916 0.000 0.000) 27.916 6.891 ( 8.207 0.000 0.000) 8.207 7.366 ( -12.183 0.000 -0.000) 12.183 7.669 ( -2.230 0.000 0.000) 2.230 7.744 ( 28.217 0.000 0.000) 28.217 7.760 ( -4.163 0.000 0.000) 4.163 8.396 ( 30.501 0.000 0.000) 30.501 9.013 ( 23.988 0.000 0.000) 23.988 11.285 ( 42.795 0.000 0.000) 42.795 17.132 ( -18.013 0.000 0.000) 18.013 17.462 ( 0.184 0.000 0.000) 0.184 18.326 ( -11.875 0.000 0.000) 11.875 30.317 ( -1.853 0.000 0.000) 1.853 51.576 ( -31.507 0.000 0.000) 31.507 ======================= Grid point 681 (112/144) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 37.621 0.000 0.000) 37.621 3.035 ( 13.169 0.000 0.000) 13.169 3.786 ( 21.594 0.000 0.000) 21.594 3.930 ( 41.813 0.000 -0.000) 41.813 5.313 ( 19.115 0.000 -0.000) 19.115 5.538 ( 5.250 0.000 0.000) 5.250 6.034 ( 42.952 0.000 0.000) 42.952 6.645 ( 10.984 0.000 0.000) 10.984 7.093 ( 11.519 0.000 0.000) 11.519 7.170 ( -4.245 0.000 -0.000) 4.245 7.620 ( -2.358 0.000 0.000) 2.358 7.657 ( -5.894 0.000 0.000) 5.894 8.227 ( 20.671 0.000 0.000) 20.671 9.141 ( 42.934 0.000 0.000) 42.934 9.476 ( 20.961 0.000 0.000) 20.961 12.219 ( 45.456 0.000 0.000) 45.456 16.688 ( -24.363 0.000 0.000) 24.363 17.466 ( 0.231 0.000 0.000) 0.231 18.152 ( -5.547 0.000 0.000) 5.547 30.299 ( 0.128 0.000 0.000) 0.128 50.912 ( -32.753 0.000 0.000) 32.753 ======================= Grid point 683 (113/144) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 21.412 0.000 0.000) 21.412 3.440 ( 32.950 0.000 0.000) 32.950 4.225 ( 21.148 0.000 0.000) 21.148 4.514 ( 17.356 0.000 0.000) 17.356 5.599 ( 0.518 0.000 0.000) 0.518 5.838 ( 29.356 0.000 0.000) 29.356 6.430 ( -5.777 0.000 0.000) 5.777 6.713 ( -1.522 0.000 0.000) 1.522 7.339 ( 11.854 0.000 0.000) 11.854 7.521 ( 39.752 0.000 0.000) 39.752 7.525 ( -7.007 0.000 0.000) 7.007 7.582 ( -1.042 0.000 0.000) 1.042 8.626 ( 18.781 0.000 -0.000) 18.781 9.841 ( 14.505 0.000 0.000) 14.505 10.080 ( 47.669 0.000 0.000) 47.669 13.027 ( 33.052 0.000 0.000) 33.052 16.195 ( -23.352 0.000 0.000) 23.352 17.471 ( 0.233 0.000 0.000) 0.233 18.077 ( -2.371 0.000 0.000) 2.371 30.320 ( 1.731 0.000 0.000) 1.731 50.284 ( -28.456 0.000 0.000) 28.456 ======================= Grid point 685 (114/144) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.879 ( 26.123 0.000 0.000) 26.123 4.054 ( 27.383 0.000 0.000) 27.383 4.621 ( 17.343 0.000 0.000) 17.343 4.742 ( 7.018 0.000 0.000) 7.018 5.554 ( -5.008 0.000 -0.000) 5.008 6.131 ( -19.734 0.000 -0.000) 19.734 6.233 ( 3.477 0.000 0.000) 3.477 6.800 ( 15.346 0.000 0.000) 15.346 7.381 ( -6.878 0.000 0.000) 6.878 7.497 ( 1.927 0.000 0.000) 1.927 7.637 ( 7.738 0.000 0.000) 7.738 8.414 ( 43.607 0.000 0.000) 43.607 8.972 ( 14.788 0.000 -0.000) 14.788 10.046 ( 5.297 0.000 0.000) 5.297 10.998 ( 41.065 0.000 0.000) 41.065 13.543 ( 17.942 0.000 0.000) 17.942 15.766 ( -18.421 0.000 0.000) 18.421 17.475 ( 0.188 0.000 0.000) 0.188 18.043 ( -1.136 0.000 0.000) 1.136 30.361 ( 2.122 0.000 0.000) 2.122 49.779 ( -20.876 0.000 0.000) 20.876 ======================= Grid point 687 (115/144) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.418 ( 25.850 0.000 -0.000) 25.850 4.540 ( 19.993 0.000 0.000) 19.993 4.839 ( 3.002 0.000 0.000) 3.002 4.906 ( 10.113 0.000 0.000) 10.113 5.406 ( -8.913 0.000 0.000) 8.913 5.692 ( -22.415 0.000 -0.000) 22.415 6.155 ( -5.710 0.000 -0.000) 5.710 7.154 ( 14.422 0.000 0.000) 14.422 7.260 ( -4.587 0.000 0.000) 4.587 7.504 ( -0.105 0.000 0.000) 0.105 7.790 ( 5.803 0.000 0.000) 5.803 9.207 ( 8.037 0.000 0.000) 8.037 9.211 ( 33.955 0.000 -0.000) 33.955 10.038 ( -6.561 0.000 0.000) 6.561 11.681 ( 24.738 0.000 0.000) 24.738 13.778 ( 6.089 0.000 0.000) 6.089 15.468 ( -10.470 0.000 0.000) 10.470 17.478 ( 0.105 0.000 0.000) 0.105 18.027 ( -0.510 0.000 0.000) 0.510 30.398 ( 1.376 0.000 0.000) 1.376 49.452 ( -11.059 0.000 0.000) 11.059 ======================= Grid point 689 (116/144) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.780 ( 0.000 0.000 -0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.367 ( -0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 -0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 9.763 ( 0.005 0.000 0.000) 0.005 9.768 ( -0.005 0.000 0.000) 0.005 11.942 ( 0.000 0.000 0.000) 0.000 13.831 ( 0.000 0.000 0.000) 0.000 15.359 ( 0.000 0.000 0.000) 0.000 17.479 ( 0.000 0.000 0.000) 0.000 18.022 ( 0.000 0.000 0.000) 0.000 30.412 ( 0.000 0.000 0.000) 0.000 49.339 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 707 (117/144) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 29.504 29.504 0.000) 41.725 2.107 ( 45.448 45.448 0.000) 64.273 2.833 ( -1.372 -1.372 0.000) 1.940 3.255 ( 13.792 13.792 0.000) 19.505 4.490 ( 25.894 25.894 -0.000) 36.620 4.960 ( 0.782 0.782 0.000) 1.107 5.563 ( 15.758 15.758 0.000) 22.285 5.685 ( 13.474 13.474 0.000) 19.055 6.938 ( 10.268 10.268 0.000) 14.521 7.273 ( 19.371 19.371 0.000) 27.395 7.455 ( -11.379 -11.379 0.000) 16.092 7.824 ( 5.012 5.012 0.000) 7.088 7.932 ( 3.989 3.989 -0.000) 5.641 7.947 ( 11.155 11.155 0.000) 15.775 8.667 ( 13.005 13.005 0.000) 18.392 10.817 ( 19.324 19.324 0.000) 27.328 17.307 ( -8.178 -8.178 0.000) 11.565 17.464 ( 0.298 0.298 0.000) 0.421 18.480 ( -10.438 -10.438 0.000) 14.762 30.343 ( -1.793 -1.793 0.000) 2.536 51.926 ( -18.672 -18.672 0.000) 26.406 ======================= Grid point 709 (118/144) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 35.934 19.990 0.000) 41.120 2.879 ( 6.247 2.566 0.000) 6.754 3.140 ( 51.842 25.045 -0.000) 57.575 3.579 ( 17.836 17.631 0.000) 25.079 5.038 ( 7.207 0.098 -0.000) 7.208 5.196 ( 41.318 12.582 0.000) 43.191 5.684 ( 3.704 22.949 0.000) 23.246 6.215 ( 27.317 -1.168 0.000) 27.342 7.110 ( 8.360 19.124 0.000) 20.872 7.237 ( -9.683 -8.933 -0.000) 13.175 7.755 ( 22.041 2.840 0.000) 22.223 7.828 ( 0.146 13.005 0.000) 13.006 7.933 ( -3.247 12.450 -0.000) 12.867 8.402 ( 29.789 1.209 0.000) 29.814 9.023 ( 20.349 1.418 0.000) 20.398 11.416 ( 38.209 13.017 0.000) 40.365 17.040 ( -18.096 -9.057 0.000) 20.236 17.469 ( 0.256 0.617 0.000) 0.668 18.259 ( -9.611 -5.842 0.000) 11.248 30.306 ( -1.417 -0.923 0.000) 1.691 51.427 ( -28.861 -14.078 0.000) 32.112 ======================= Grid point 711 (119/144) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 34.976 13.970 0.000) 37.663 3.089 ( 14.328 5.573 0.000) 15.373 3.967 ( 20.093 16.820 0.000) 26.204 4.069 ( 36.599 12.971 -0.000) 38.830 5.290 ( 18.997 0.240 -0.000) 18.998 5.746 ( 2.276 16.197 -0.000) 16.357 6.034 ( 35.677 -0.182 0.000) 35.677 6.632 ( 12.224 0.208 0.000) 12.226 7.111 ( 1.098 -3.352 -0.000) 3.527 7.301 ( 10.357 18.905 0.000) 21.556 7.775 ( -2.350 14.467 0.000) 14.657 7.825 ( -6.899 14.045 -0.000) 15.648 8.200 ( 19.851 -2.548 0.000) 20.014 9.131 ( 41.723 -0.796 0.000) 41.731 9.436 ( 19.422 -3.745 0.000) 19.780 12.248 ( 40.709 3.034 0.000) 40.822 16.605 ( -23.537 -8.024 0.000) 24.867 17.475 ( 0.262 0.770 0.000) 0.814 18.116 ( -4.725 -3.322 0.000) 5.776 30.294 ( 0.283 -0.408 0.000) 0.497 50.814 ( -30.470 -9.343 0.000) 31.870 ======================= Grid point 713 (120/144) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 20.956 5.910 0.000) 21.773 3.545 ( 31.194 10.035 -0.000) 32.769 4.375 ( 19.575 14.171 0.000) 24.166 4.572 ( 14.886 5.397 -0.000) 15.834 5.673 ( 4.482 6.115 0.000) 7.582 5.890 ( 22.237 5.066 0.000) 22.807 6.329 ( -5.458 -9.070 0.000) 10.586 6.733 ( 0.298 3.015 0.000) 3.029 7.512 ( 9.532 15.747 0.000) 18.408 7.538 ( 38.703 1.841 0.000) 38.747 7.666 ( -8.457 12.679 -0.000) 15.240 7.738 ( -0.642 14.833 0.000) 14.847 8.596 ( 19.005 -2.609 -0.000) 19.183 9.779 ( 13.742 -6.023 0.000) 15.004 10.039 ( 45.953 -3.984 0.000) 46.126 12.978 ( 30.031 -4.679 0.000) 30.394 16.130 ( -22.507 -6.289 0.000) 23.369 17.480 ( 0.249 0.841 0.000) 0.877 18.050 ( -2.114 -2.520 0.000) 3.289 30.316 ( 1.678 -0.362 0.000) 1.717 50.227 ( -26.729 -5.485 0.000) 27.286 ======================= Grid point 715 (121/144) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.920 ( 24.764 4.039 0.000) 25.091 4.127 ( 25.983 7.012 -0.000) 26.913 4.739 ( 15.759 11.100 0.000) 19.275 4.774 ( 6.537 3.044 0.000) 7.211 5.614 ( -6.425 5.277 0.000) 8.314 6.067 ( -17.340 -5.858 -0.000) 18.302 6.251 ( 4.624 2.126 0.000) 5.089 6.839 ( 14.538 4.130 0.000) 15.113 7.495 ( -8.109 10.588 0.000) 13.336 7.621 ( 0.955 11.644 0.000) 11.683 7.803 ( 6.832 15.319 0.000) 16.773 8.390 ( 41.638 -2.220 0.000) 41.698 8.947 ( 15.020 -2.011 -0.000) 15.154 9.973 ( 4.917 -7.135 0.000) 8.665 10.924 ( 39.648 -7.142 0.000) 40.286 13.448 ( 16.331 -9.203 0.000) 18.746 15.717 ( -17.757 -4.802 0.000) 18.395 17.484 ( 0.197 0.876 0.000) 0.898 18.020 ( -1.031 -2.246 0.000) 2.471 30.355 ( 2.000 -0.569 0.000) 2.080 49.751 ( -19.702 -2.670 0.000) 19.883 ======================= Grid point 717 (122/144) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.429 ( 24.462 1.211 0.000) 24.492 4.588 ( 18.964 4.206 0.000) 19.425 4.866 ( 2.664 2.939 0.000) 3.967 4.982 ( 6.875 6.465 0.000) 9.437 5.451 ( -8.908 4.089 -0.000) 9.801 5.690 ( -18.205 0.462 -0.000) 18.211 6.198 ( -4.960 4.312 -0.000) 6.572 7.174 ( 13.828 2.096 0.000) 13.986 7.354 ( -5.272 8.916 0.000) 10.358 7.619 ( -0.378 10.915 0.000) 10.922 7.933 ( 4.914 13.116 0.000) 14.006 9.154 ( 32.663 -5.534 0.000) 33.128 9.185 ( 8.131 -1.689 -0.000) 8.304 9.960 ( -6.538 -7.458 0.000) 9.918 11.584 ( 23.927 -9.355 0.000) 25.690 13.660 ( 5.435 -11.407 0.000) 12.635 15.429 ( -10.059 -3.727 0.000) 10.728 17.488 ( 0.109 0.892 0.000) 0.899 18.005 ( -0.463 -2.124 0.000) 2.174 30.390 ( 1.290 -0.791 0.000) 1.513 49.442 ( -10.458 -0.933 0.000) 10.499 ======================= Grid point 719 (123/144) ======================= q-point: (-0.50 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.793 ( 0.000 1.347 -0.000) 1.347 4.847 ( 0.000 -1.773 0.000) 1.773 4.860 ( -0.000 7.008 0.000) 7.008 4.980 ( -0.000 -3.126 0.000) 3.126 5.328 ( 0.000 4.890 0.000) 4.890 5.464 ( -0.000 9.463 0.000) 9.463 6.140 ( 0.000 4.878 -0.000) 4.878 7.298 ( 0.000 8.286 0.000) 8.286 7.321 ( 0.000 1.499 0.000) 1.499 7.615 ( 0.000 10.664 0.000) 10.664 7.984 ( 0.000 12.244 0.000) 12.244 9.269 ( 0.000 -1.609 0.000) 1.609 9.664 ( 0.000 -9.682 0.000) 9.682 9.721 ( -0.000 -4.592 0.000) 4.592 11.837 ( 0.000 -10.168 0.000) 10.168 13.707 ( 0.000 -12.032 0.000) 12.032 15.325 ( 0.000 -3.306 0.000) 3.306 17.489 ( 0.000 0.897 0.000) 0.897 18.000 ( 0.000 -2.085 0.000) 2.085 30.403 ( 0.000 -0.880 0.000) 0.880 49.335 ( 0.000 -0.342 0.000) 0.342 ======================= Grid point 739 (124/144) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 28.374 28.374 0.000) 40.127 3.004 ( 9.748 9.748 0.000) 13.786 3.778 ( 34.582 34.582 -0.000) 48.906 3.991 ( 21.234 21.234 0.000) 30.030 5.101 ( 6.882 6.882 -0.000) 9.733 5.569 ( 23.033 23.033 0.000) 32.573 6.057 ( 4.149 4.149 0.000) 5.867 6.339 ( 20.010 20.010 0.000) 28.298 7.081 ( -5.306 -5.306 -0.000) 7.504 7.531 ( 18.716 18.716 0.000) 26.469 7.841 ( 7.659 7.659 0.000) 10.831 8.109 ( 8.890 8.890 0.000) 12.572 8.136 ( 5.656 5.656 -0.000) 7.998 8.543 ( 17.554 17.554 0.000) 24.825 9.109 ( 7.984 7.984 0.000) 11.290 11.804 ( 24.394 24.394 0.000) 34.499 16.770 ( -17.164 -17.164 0.000) 24.274 17.483 ( 0.630 0.630 0.000) 0.891 18.131 ( -5.896 -5.896 0.000) 8.338 30.288 ( -0.635 -0.635 0.000) 0.897 51.044 ( -22.589 -22.589 0.000) 31.946 ======================= Grid point 741 (125/144) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( 29.521 22.067 0.000) 36.857 3.266 ( 15.718 11.709 0.000) 19.600 4.396 ( 23.123 17.015 0.000) 28.708 4.403 ( 19.070 24.285 -0.000) 30.878 5.371 ( 20.958 8.779 -0.000) 22.723 6.011 ( 15.592 -2.563 -0.000) 15.802 6.028 ( -3.573 8.180 0.000) 8.926 6.736 ( 13.963 11.553 0.000) 18.123 7.109 ( 11.595 4.264 0.000) 12.354 7.764 ( 6.424 23.043 0.000) 23.922 8.124 ( 10.774 5.218 0.000) 11.971 8.138 ( -4.778 15.034 0.000) 15.775 8.183 ( 8.790 15.977 0.000) 18.236 9.124 ( 36.346 0.983 0.000) 36.359 9.340 ( 13.571 -5.058 0.000) 14.483 12.346 ( 27.337 6.670 0.000) 28.139 16.374 ( -21.051 -14.387 0.000) 25.498 17.494 ( 0.498 1.063 0.000) 1.174 18.036 ( -3.467 -4.105 0.000) 5.373 30.286 ( 0.485 -0.260 0.000) 0.550 50.554 ( -24.703 -15.532 0.000) 29.180 ======================= Grid point 743 (126/144) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( 19.538 11.264 0.000) 22.552 3.825 ( 26.875 16.843 -0.000) 31.716 4.706 ( 9.606 6.827 0.000) 11.785 4.759 ( 15.879 22.431 -0.000) 27.482 5.816 ( 8.322 7.712 0.000) 11.346 6.012 ( 12.513 6.185 0.000) 13.958 6.097 ( -4.926 -13.289 0.000) 14.172 6.881 ( 2.292 11.889 -0.000) 12.108 7.600 ( 33.269 4.450 0.000) 33.566 7.877 ( 4.605 16.710 0.000) 17.333 7.985 ( -9.256 17.459 -0.000) 19.761 8.134 ( -0.147 21.020 0.000) 21.021 8.578 ( 20.267 4.975 0.000) 20.868 9.603 ( 11.251 -11.048 0.000) 15.768 9.926 ( 40.912 -6.936 0.000) 41.495 12.851 ( 21.269 -7.462 0.000) 22.539 15.949 ( -20.165 -11.258 0.000) 23.095 17.503 ( 0.373 1.360 0.000) 1.410 17.984 ( -1.765 -3.671 0.000) 4.073 30.307 ( 1.429 -0.451 0.000) 1.498 50.073 ( -22.168 -9.327 0.000) 24.050 ======================= Grid point 745 (127/144) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.044 ( 21.281 8.197 0.000) 22.805 4.321 ( 21.701 11.673 -0.000) 24.641 4.856 ( 6.089 4.666 0.000) 7.671 5.028 ( 9.745 15.703 -0.000) 18.481 5.727 ( -8.237 4.986 0.000) 9.628 5.925 ( -10.023 -7.145 -0.000) 12.309 6.336 ( 7.331 6.589 0.000) 9.857 6.978 ( 10.692 9.605 0.000) 14.373 7.772 ( -9.913 15.609 0.000) 18.491 7.926 ( 0.333 16.772 0.000) 16.775 8.169 ( 3.341 17.273 0.000) 17.593 8.332 ( 35.457 -3.115 0.000) 35.594 8.946 ( 15.368 4.727 -0.000) 16.079 9.764 ( 3.986 -13.238 0.000) 13.825 10.719 ( 35.768 -12.658 0.000) 37.941 13.185 ( 11.547 -16.163 0.000) 19.864 15.578 ( -15.917 -8.633 0.000) 18.107 17.509 ( 0.254 1.515 0.000) 1.536 17.958 ( -0.895 -3.589 0.000) 3.699 30.339 ( 1.619 -0.939 0.000) 1.871 49.676 ( -16.527 -4.577 0.000) 17.149 ======================= Grid point 747 (128/144) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.475 ( 20.709 3.405 0.000) 20.987 4.683 ( 13.128 4.750 0.000) 13.961 4.970 ( 5.309 7.200 0.000) 8.946 5.097 ( -4.374 3.099 -0.000) 5.361 5.552 ( -8.256 5.370 -0.000) 9.849 5.763 ( -4.485 7.999 -0.000) 9.170 6.332 ( -3.611 8.862 0.000) 9.569 7.244 ( 11.706 4.891 0.000) 12.687 7.596 ( -6.690 14.045 0.000) 15.557 7.917 ( -0.698 17.485 0.000) 17.499 8.236 ( 2.698 13.561 0.000) 13.827 8.990 ( 28.211 -10.455 0.000) 30.086 9.186 ( 8.099 3.871 -0.000) 8.977 9.747 ( -5.787 -13.079 0.000) 14.302 11.317 ( 21.762 -16.383 0.000) 27.240 13.330 ( 3.442 -20.549 0.000) 20.836 15.321 ( -8.938 -6.748 0.000) 11.199 17.513 ( 0.130 1.579 0.000) 1.584 17.946 ( -0.396 -3.551 0.000) 3.573 30.367 ( 1.035 -1.384 0.000) 1.729 49.416 ( -8.812 -1.575 0.000) 8.952 ======================= Grid point 749 (129/144) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.820 ( 0.000 -0.487 -0.000) 0.487 4.839 ( 0.000 3.376 0.000) 3.376 4.888 ( -0.000 -5.673 0.000) 5.673 5.043 ( -0.000 10.329 0.000) 10.329 5.448 ( 0.000 6.392 0.000) 6.392 5.731 ( 0.000 16.025 0.000) 16.025 6.285 ( 0.000 9.376 -0.000) 9.376 7.370 ( 0.000 3.478 0.000) 3.478 7.524 ( 0.000 13.214 0.000) 13.214 7.909 ( 0.000 17.526 0.000) 17.526 8.265 ( 0.000 12.330 0.000) 12.330 9.269 ( 0.000 3.483 -0.000) 3.483 9.382 ( 0.000 -17.644 0.000) 17.644 9.588 ( -0.000 -8.329 0.000) 8.329 11.547 ( 0.000 -17.711 0.000) 17.711 13.358 ( 0.000 -21.840 0.000) 21.840 15.229 ( 0.000 -6.024 0.000) 6.024 17.514 ( 0.000 1.595 0.000) 1.595 17.942 ( 0.000 -3.532 0.000) 3.532 30.378 ( 0.000 -1.558 0.000) 1.558 49.326 ( 0.000 -0.545 0.000) 0.545 ======================= Grid point 771 (130/144) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 16.005 16.005 0.000) 22.635 3.726 ( 24.230 24.230 0.000) 34.266 4.675 ( 9.791 9.791 0.000) 13.847 4.885 ( 21.830 21.830 0.000) 30.873 5.674 ( 20.252 20.252 0.000) 28.640 5.922 ( -5.958 -5.958 0.000) 8.426 6.070 ( -1.832 -1.832 0.000) 2.591 7.025 ( 13.074 13.074 0.000) 18.490 7.312 ( 15.824 15.824 0.000) 22.378 7.978 ( 0.601 0.601 0.000) 0.850 8.312 ( 14.484 14.484 0.000) 20.483 8.361 ( 5.213 5.213 0.000) 7.372 8.636 ( 20.931 20.931 0.000) 29.601 9.254 ( 15.236 15.236 0.000) 21.546 9.276 ( -0.025 -0.025 -0.000) 0.035 12.511 ( 9.157 9.157 0.000) 12.950 16.044 ( -17.461 -17.461 0.000) 24.694 17.515 ( 0.966 0.966 0.000) 1.367 17.961 ( -3.112 -3.112 0.000) 4.402 30.287 ( 0.326 0.326 0.000) 0.462 50.212 ( -17.590 -17.590 0.000) 24.875 ======================= Grid point 773 (131/144) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.896 ( 17.593 14.936 0.000) 23.078 4.201 ( 21.925 19.631 0.000) 29.429 4.820 ( 5.663 4.199 0.000) 7.050 5.233 ( 10.892 23.147 0.000) 25.582 5.807 ( -3.457 -14.799 -0.000) 15.197 5.926 ( -3.456 1.465 0.000) 3.754 6.193 ( 19.957 13.347 0.000) 24.008 7.175 ( 2.030 15.298 -0.000) 15.432 7.725 ( 23.651 8.014 0.000) 24.971 8.029 ( 5.212 -1.949 -0.000) 5.564 8.330 ( -6.884 15.540 -0.000) 16.996 8.475 ( 1.892 15.111 0.000) 15.229 8.981 ( 14.428 30.706 0.000) 33.927 9.348 ( 5.864 -13.446 0.000) 14.669 9.774 ( 32.499 -7.409 0.000) 33.332 12.693 ( 8.083 -7.684 0.000) 11.152 15.690 ( -16.907 -13.797 0.000) 21.822 17.532 ( 0.699 1.456 0.000) 1.615 17.911 ( -1.897 -3.427 0.000) 3.917 30.299 ( 0.858 -0.262 0.000) 0.897 49.864 ( -16.157 -10.806 0.000) 19.437 ======================= Grid point 775 (132/144) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 16.737 11.678 0.000) 20.408 4.583 ( 14.770 13.690 0.000) 20.139 4.947 ( 7.725 4.111 0.000) 8.751 5.274 ( -5.648 5.262 -0.000) 7.720 5.799 ( -7.387 2.038 -0.000) 7.663 5.852 ( 7.069 2.730 0.000) 7.578 6.519 ( 8.466 11.149 0.000) 13.999 7.213 ( 4.837 12.937 0.000) 13.811 8.061 ( -4.906 9.553 0.000) 10.739 8.152 ( 5.936 0.804 0.000) 5.990 8.306 ( 19.046 3.398 -0.000) 19.347 8.457 ( -2.419 15.429 0.000) 15.617 9.238 ( 10.611 22.030 0.000) 24.452 9.451 ( 3.185 -17.076 0.000) 17.371 10.438 ( 30.852 -13.818 0.000) 33.805 12.818 ( 3.910 -19.333 0.000) 19.725 15.379 ( -13.337 -10.662 0.000) 17.075 17.543 ( 0.414 1.783 0.000) 1.831 17.882 ( -1.012 -3.799 0.000) 3.931 30.319 ( 0.978 -1.033 0.000) 1.423 49.573 ( -12.189 -5.334 0.000) 13.305 ======================= Grid point 777 (133/144) ======================= q-point: ( 0.43 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.563 ( 14.044 5.007 0.000) 14.910 4.784 ( 5.652 5.420 0.000) 7.831 5.100 ( -10.055 -1.419 -0.000) 10.154 5.135 ( 9.464 8.396 0.000) 12.651 5.651 ( -6.665 4.112 -0.000) 7.831 6.006 ( 6.506 14.413 0.000) 15.813 6.548 ( -2.625 11.953 0.000) 12.238 7.371 ( 8.085 7.404 0.000) 10.963 7.880 ( -8.180 12.385 0.000) 14.843 8.250 ( 3.643 8.813 0.000) 9.536 8.404 ( -2.463 8.476 0.000) 8.827 8.747 ( 19.357 -12.527 0.000) 23.057 9.403 ( 5.568 15.954 -0.000) 16.898 9.454 ( -2.773 -15.088 0.000) 15.340 10.960 ( 19.149 -17.223 0.000) 25.755 12.854 ( 0.108 -25.601 0.000) 25.601 15.165 ( -7.401 -8.428 0.000) 11.216 17.549 ( 0.182 1.924 0.000) 1.933 17.868 ( -0.431 -3.993 0.000) 4.016 30.336 ( 0.633 -1.658 0.000) 1.775 49.381 ( -6.529 -1.788 0.000) 6.770 ======================= Grid point 779 (134/144) ======================= q-point: (-0.50 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( 0.000 -5.861 0.000) 5.861 4.839 ( 0.000 2.527 -0.000) 2.527 4.936 ( -0.000 6.300 0.000) 6.300 5.252 ( 0.000 9.802 0.000) 9.802 5.568 ( 0.000 5.027 0.000) 5.027 6.077 ( 0.000 17.232 0.000) 17.232 6.509 ( 0.000 12.290 -0.000) 12.290 7.462 ( 0.000 5.418 0.000) 5.418 7.790 ( 0.000 11.389 0.000) 11.389 8.293 ( -0.000 19.606 0.000) 19.606 8.372 ( 0.000 -2.211 0.000) 2.211 8.980 ( 0.000 -20.596 0.000) 20.596 9.394 ( -0.000 -10.373 -0.000) 10.373 9.460 ( 0.000 13.907 0.000) 13.907 11.163 ( 0.000 -18.423 0.000) 18.423 12.849 ( 0.000 -27.543 0.000) 27.543 15.088 ( 0.000 -7.590 0.000) 7.590 17.551 ( 0.000 1.956 0.000) 1.956 17.863 ( 0.000 -4.042 0.000) 4.042 30.342 ( 0.000 -1.895 0.000) 1.895 49.314 ( 0.000 -0.558 0.000) 0.558 ======================= Grid point 803 (135/144) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.213 ( 15.631 15.631 0.000) 22.106 4.595 ( 18.369 18.369 0.000) 25.978 4.886 ( 2.981 2.981 0.000) 4.216 5.483 ( -12.327 -12.327 -0.000) 17.433 5.694 ( 17.407 17.407 0.000) 24.618 5.899 ( -3.225 -3.225 -0.000) 4.561 6.510 ( 15.937 15.937 0.000) 22.538 7.420 ( 6.940 6.940 -0.000) 9.815 7.919 ( 10.558 10.558 0.000) 14.932 7.963 ( -0.786 -0.786 -0.000) 1.112 8.554 ( 4.324 4.324 0.000) 6.116 8.727 ( 8.107 8.107 0.000) 11.465 9.114 ( -7.140 -7.140 0.000) 10.098 9.640 ( 24.851 24.851 0.000) 35.145 9.657 ( 4.054 4.054 0.000) 5.733 12.549 ( -6.455 -6.455 0.000) 9.128 15.408 ( -13.480 -13.480 0.000) 19.064 17.559 ( 1.186 1.186 0.000) 1.677 17.850 ( -2.502 -2.502 0.000) 3.538 30.297 ( 0.008 0.008 0.000) 0.011 49.649 ( -10.076 -10.076 0.000) 14.250 ======================= Grid point 805 (136/144) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.499 ( 11.676 12.220 0.000) 16.901 4.855 ( 4.943 12.016 0.000) 12.992 5.028 ( 13.178 4.784 0.000) 14.019 5.234 ( -10.140 -5.773 -0.000) 11.668 5.815 ( -4.799 -0.344 -0.000) 4.812 6.033 ( 14.826 12.039 0.000) 19.099 6.762 ( 7.159 11.815 0.000) 13.815 7.469 ( 0.991 11.290 0.000) 11.333 8.042 ( 6.851 -7.856 0.000) 10.423 8.087 ( 2.538 -3.847 0.000) 4.608 8.515 ( -2.553 12.931 0.000) 13.180 8.788 ( -1.318 14.940 0.000) 14.998 9.102 ( 3.511 -16.115 0.000) 16.493 9.628 ( 0.828 9.912 0.000) 9.946 10.264 ( 27.567 1.698 0.000) 27.620 12.429 ( -5.488 -18.356 0.000) 19.158 15.160 ( -10.600 -10.480 0.000) 14.906 17.579 ( 0.710 1.644 0.000) 1.790 17.810 ( -1.457 -3.181 0.000) 3.499 30.299 ( 0.166 -0.901 0.000) 0.916 49.467 ( -7.655 -4.980 0.000) 9.132 ======================= Grid point 807 (137/144) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.650 ( 3.059 2.724 0.000) 4.096 4.906 ( 1.479 6.585 -0.000) 6.749 5.109 ( -2.157 3.848 0.000) 4.411 5.295 ( 11.190 7.219 0.000) 13.316 5.713 ( -4.967 1.962 -0.000) 5.341 6.287 ( 9.771 12.179 0.000) 15.614 6.795 ( -1.974 11.825 0.000) 11.988 7.530 ( 4.146 7.762 0.000) 8.799 7.977 ( -9.115 -6.581 0.000) 11.242 8.175 ( 5.389 -9.009 0.000) 10.498 8.586 ( 6.439 0.144 0.000) 6.440 8.723 ( -3.821 17.041 0.000) 17.464 9.166 ( 2.015 -12.656 0.000) 12.815 9.656 ( 1.416 4.252 0.000) 4.482 10.726 ( 16.883 -2.565 0.000) 17.077 12.327 ( -4.285 -25.458 0.000) 25.816 14.991 ( -5.817 -8.382 0.000) 10.203 17.589 ( 0.275 1.879 0.000) 1.899 17.789 ( -0.606 -3.585 0.000) 3.636 30.302 ( 0.145 -1.590 0.000) 1.596 49.346 ( -4.110 -1.611 0.000) 4.414 ======================= Grid point 809 (138/144) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.668 ( 0.000 -3.470 0.000) 3.470 4.922 ( 0.000 5.563 -0.000) 5.563 5.100 ( 0.000 10.004 0.000) 10.004 5.429 ( 0.000 7.509 0.000) 7.509 5.644 ( 0.000 2.466 0.000) 2.466 6.395 ( 0.000 13.333 0.000) 13.333 6.763 ( 0.000 12.192 -0.000) 12.192 7.580 ( 0.000 5.925 0.000) 5.925 7.865 ( 0.000 -8.055 0.000) 8.055 8.235 ( 0.000 -9.637 0.000) 9.637 8.664 ( 0.000 -6.469 0.000) 6.469 8.676 ( 0.000 17.611 -0.000) 17.611 9.184 ( 0.000 -9.928 0.000) 9.928 9.672 ( 0.000 2.787 0.000) 2.787 10.905 ( 0.000 -4.056 0.000) 4.056 12.278 ( 0.000 -27.823 0.000) 27.823 14.931 ( 0.000 -7.618 0.000) 7.618 17.591 ( 0.000 1.926 0.000) 1.926 17.784 ( 0.000 -3.692 0.000) 3.692 30.304 ( 0.000 -1.845 0.000) 1.845 49.304 ( 0.000 -0.434 0.000) 0.434 ======================= Grid point 835 (139/144) ======================= q-point: ( 0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.681 ( 3.753 3.753 0.000) 5.307 5.001 ( 3.127 3.127 0.000) 4.423 5.168 ( 1.515 1.515 0.000) 2.143 5.205 ( 11.652 11.652 0.000) 16.478 5.789 ( -2.104 -2.104 -0.000) 2.976 6.268 ( 10.846 10.846 0.000) 15.338 6.956 ( 6.251 6.251 0.000) 8.840 7.627 ( 3.634 3.634 0.000) 5.139 7.940 ( -0.480 -0.480 -0.000) 0.679 7.940 ( -11.094 -11.094 0.000) 15.690 8.715 ( 3.568 3.568 -0.000) 5.046 8.881 ( -1.961 -1.961 0.000) 2.774 9.007 ( 5.707 5.707 0.000) 8.071 9.608 ( -5.297 -5.297 0.000) 7.492 10.528 ( 18.258 18.258 0.000) 25.820 12.094 ( -14.338 -14.338 0.000) 20.277 14.967 ( -8.238 -8.238 0.000) 11.651 17.607 ( 1.121 1.121 0.000) 1.585 17.756 ( -2.093 -2.093 0.000) 2.961 30.283 ( -0.639 -0.639 0.000) 0.903 49.377 ( -3.772 -3.772 0.000) 5.334 ======================= Grid point 837 (140/144) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.667 ( -2.721 -0.416 0.000) 2.752 5.041 ( 1.251 6.330 0.000) 6.452 5.274 ( 6.177 11.564 0.000) 13.110 5.429 ( 9.669 6.162 0.000) 11.466 5.732 ( -3.508 -0.095 0.000) 3.509 6.477 ( 9.553 6.628 0.000) 11.627 7.002 ( -0.733 8.043 0.000) 8.077 7.661 ( -14.325 -20.720 -0.000) 25.190 7.666 ( 1.587 5.180 0.000) 5.418 7.989 ( 3.241 -8.144 0.000) 8.765 8.706 ( -0.494 8.175 0.000) 8.190 8.961 ( 4.586 -7.301 0.000) 8.622 9.024 ( -2.378 11.999 0.000) 12.232 9.551 ( -0.467 -10.879 0.000) 10.889 10.859 ( 12.847 12.051 0.000) 17.615 11.857 ( -8.781 -20.137 0.000) 21.968 14.836 ( -4.501 -6.647 0.000) 8.028 17.623 ( 0.424 1.458 0.000) 1.518 17.726 ( -0.884 -2.609 0.000) 2.754 30.273 ( -0.325 -1.229 0.000) 1.271 49.318 ( -2.017 -1.175 0.000) 2.334 ======================= Grid point 839 (141/144) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.633 ( 0.000 -0.017 0.000) 0.017 5.054 ( 0.000 7.057 0.000) 7.057 5.344 ( 0.000 13.953 0.000) 13.953 5.555 ( 0.000 4.933 0.000) 4.933 5.671 ( -0.000 0.297 0.000) 0.297 6.598 ( 0.000 6.541 0.000) 6.541 6.984 ( 0.000 9.241 -0.000) 9.241 7.483 ( 0.000 -25.214 0.000) 25.214 7.687 ( 0.000 4.315 0.000) 4.315 8.026 ( 0.000 -10.254 0.000) 10.254 8.705 ( 0.000 6.555 0.000) 6.555 8.988 ( 0.000 12.743 0.000) 12.743 9.010 ( 0.000 -6.895 0.000) 6.895 9.552 ( 0.000 -11.352 0.000) 11.352 11.000 ( 0.000 10.169 0.000) 10.169 11.760 ( 0.000 -22.268 0.000) 22.268 14.790 ( 0.000 -6.085 0.000) 6.085 17.627 ( 0.000 1.527 0.000) 1.527 17.718 ( 0.000 -2.743 0.000) 2.743 30.270 ( 0.000 -1.446 0.000) 1.446 49.297 ( 0.000 -0.265 0.000) 0.265 ======================= Grid point 867 (142/144) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.657 ( -0.320 -0.320 0.000) 0.453 5.147 ( 3.819 3.819 0.000) 5.400 5.522 ( 11.255 11.255 0.000) 15.917 5.547 ( 5.391 5.391 0.000) 7.624 5.710 ( -1.965 -1.965 0.000) 2.779 6.582 ( 4.839 4.839 0.000) 6.844 7.109 ( 2.624 2.624 0.000) 3.711 7.231 ( -19.980 -19.980 -0.000) 28.256 7.733 ( 1.671 1.671 0.000) 2.363 7.874 ( -3.184 -3.184 0.000) 4.503 8.835 ( 2.190 2.190 -0.000) 3.097 8.877 ( 0.302 0.302 0.000) 0.428 9.186 ( 3.056 3.056 0.000) 4.321 9.360 ( -5.318 -5.318 0.000) 7.521 11.092 ( 9.351 9.351 0.000) 13.225 11.533 ( -11.494 -11.494 0.000) 16.255 14.730 ( -3.648 -3.648 0.000) 5.160 17.645 ( 0.689 0.689 0.000) 0.975 17.686 ( -1.256 -1.256 0.000) 1.777 30.254 ( -0.666 -0.666 0.000) 0.941 49.299 ( -0.611 -0.611 0.000) 0.864 ======================= Grid point 869 (143/144) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.655 ( 0.000 1.578 0.000) 1.578 5.187 ( 0.000 5.418 0.000) 5.418 5.630 ( 0.000 2.442 0.000) 2.442 5.652 ( -0.000 15.536 0.000) 15.536 5.664 ( -0.000 -0.698 -0.000) 0.698 6.670 ( 0.000 1.241 0.000) 1.241 6.968 ( -0.000 -23.331 0.000) 23.331 7.130 ( -0.000 5.049 -0.000) 5.049 7.749 ( -0.000 1.820 0.000) 1.820 7.844 ( 0.000 -7.080 0.000) 7.080 8.831 ( 0.000 4.787 0.000) 4.787 8.910 ( 0.000 -3.006 0.000) 3.006 9.184 ( 0.000 6.447 0.000) 6.447 9.335 ( 0.000 -8.276 0.000) 8.276 11.199 ( 0.001 7.795 0.000) 7.795 11.406 ( -0.000 -12.110 0.000) 12.110 14.693 ( 0.000 -3.355 0.000) 3.355 17.651 ( 0.000 0.842 0.000) 0.842 17.675 ( 0.000 -1.448 0.000) 1.448 30.247 ( 0.000 -0.790 0.000) 0.790 49.293 ( 0.000 -0.117 0.000) 0.117 ======================= Grid point 913 (144/144) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.675 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.861 ( -0.000 -0.000 -0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 -0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 9.249 ( 0.000 0.000 0.000) 0.000 9.249 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 0.000) 0.001 14.658 ( 0.000 0.000 0.000) 0.000 17.660 ( 0.000 0.000 0.000) 0.000 17.660 ( 0.000 0.000 0.000) 0.000 30.239 ( 0.000 0.000 0.000) 0.000 49.292 ( 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 3/24696 10.0 361.638 361.638 71.010 0.000 -0.000 0.000 3/24696 20.0 431.340 431.340 124.249 -0.000 0.000 0.000 3/24696 30.0 337.304 337.304 108.524 -0.000 0.000 0.000 3/24696 40.0 226.777 226.777 72.984 -0.000 0.000 0.000 3/24696 50.0 153.048 153.048 49.523 -0.000 0.000 0.000 3/24696 60.0 109.500 109.500 35.878 -0.000 -0.000 0.000 3/24696 70.0 83.458 83.458 27.650 -0.000 -0.000 0.000 3/24696 80.0 67.015 67.015 22.364 -0.000 -0.000 0.000 3/24696 90.0 55.985 55.985 18.754 -0.000 -0.000 0.000 3/24696 100.0 48.167 48.167 16.158 -0.000 -0.000 0.000 3/24696 110.0 42.364 42.364 14.211 -0.000 -0.000 0.000 3/24696 120.0 37.890 37.890 12.699 -0.000 -0.000 0.000 3/24696 130.0 34.332 34.332 11.491 -0.000 -0.000 0.000 3/24696 140.0 31.431 31.431 10.505 -0.000 -0.000 0.000 3/24696 150.0 29.015 29.015 9.683 -0.000 -0.000 0.000 3/24696 160.0 26.969 26.969 8.987 -0.000 -0.000 0.000 3/24696 170.0 25.211 25.211 8.390 -0.000 -0.000 0.000 3/24696 180.0 23.682 23.682 7.871 -0.000 -0.000 0.000 3/24696 190.0 22.339 22.339 7.417 -0.000 -0.000 0.000 3/24696 200.0 21.148 21.148 7.014 -0.000 -0.000 0.000 3/24696 210.0 20.084 20.084 6.655 -0.000 -0.000 0.000 3/24696 220.0 19.127 19.127 6.333 -0.000 -0.000 0.000 3/24696 230.0 18.261 18.261 6.042 -0.000 -0.000 0.000 3/24696 240.0 17.473 17.473 5.778 -0.000 -0.000 0.000 3/24696 250.0 16.753 16.753 5.537 -0.000 -0.000 0.000 3/24696 260.0 16.092 16.092 5.316 -0.000 -0.000 0.000 3/24696 270.0 15.483 15.483 5.113 -0.000 -0.000 0.000 3/24696 280.0 14.920 14.920 4.925 -0.000 -0.000 0.000 3/24696 290.0 14.397 14.397 4.751 -0.000 -0.000 0.000 3/24696 300.0 13.912 13.912 4.589 -0.000 -0.000 0.000 3/24696 310.0 13.458 13.458 4.439 -0.000 -0.000 0.000 3/24696 320.0 13.034 13.034 4.298 -0.000 -0.000 0.000 3/24696 330.0 12.637 12.637 4.166 -0.000 -0.000 0.000 3/24696 340.0 12.264 12.264 4.042 -0.000 -0.000 0.000 3/24696 350.0 11.913 11.913 3.926 -0.000 -0.000 0.000 3/24696 360.0 11.582 11.582 3.816 -0.000 -0.000 0.000 3/24696 370.0 11.269 11.269 3.713 -0.000 -0.000 0.000 3/24696 380.0 10.973 10.973 3.615 -0.000 -0.000 0.000 3/24696 390.0 10.693 10.693 3.522 -0.000 -0.000 0.000 3/24696 400.0 10.427 10.427 3.434 -0.000 -0.000 0.000 3/24696 410.0 10.174 10.174 3.350 -0.000 -0.000 0.000 3/24696 420.0 9.933 9.933 3.271 -0.000 -0.000 0.000 3/24696 430.0 9.704 9.704 3.195 -0.000 -0.000 0.000 3/24696 440.0 9.485 9.485 3.123 -0.000 -0.000 0.000 3/24696 450.0 9.277 9.277 3.054 -0.000 -0.000 0.000 3/24696 460.0 9.077 9.077 2.989 -0.000 -0.000 0.000 3/24696 470.0 8.886 8.886 2.926 -0.000 -0.000 0.000 3/24696 480.0 8.704 8.704 2.865 -0.000 -0.000 0.000 3/24696 490.0 8.528 8.528 2.808 -0.000 -0.000 0.000 3/24696 500.0 8.360 8.360 2.752 -0.000 -0.000 0.000 3/24696 510.0 8.199 8.199 2.699 -0.000 -0.000 0.000 3/24696 520.0 8.044 8.044 2.648 -0.000 -0.000 0.000 3/24696 530.0 7.894 7.894 2.599 -0.000 -0.000 0.000 3/24696 540.0 7.751 7.751 2.551 -0.000 -0.000 0.000 3/24696 550.0 7.612 7.612 2.506 -0.000 -0.000 0.000 3/24696 560.0 7.479 7.479 2.462 -0.000 -0.000 0.000 3/24696 570.0 7.350 7.350 2.420 -0.000 -0.000 0.000 3/24696 580.0 7.226 7.226 2.379 -0.000 -0.000 0.000 3/24696 590.0 7.106 7.106 2.339 -0.000 -0.000 0.000 3/24696 600.0 6.990 6.990 2.301 -0.000 -0.000 0.000 3/24696 610.0 6.878 6.878 2.264 -0.000 -0.000 0.000 3/24696 620.0 6.769 6.769 2.229 -0.000 -0.000 0.000 3/24696 630.0 6.664 6.664 2.194 -0.000 -0.000 0.000 3/24696 640.0 6.563 6.563 2.161 -0.000 -0.000 0.000 3/24696 650.0 6.464 6.464 2.128 -0.000 -0.000 0.000 3/24696 660.0 6.368 6.368 2.097 -0.000 -0.000 0.000 3/24696 670.0 6.276 6.276 2.066 -0.000 -0.000 0.000 3/24696 680.0 6.186 6.186 2.037 -0.000 -0.000 0.000 3/24696 690.0 6.098 6.098 2.008 -0.000 -0.000 0.000 3/24696 700.0 6.014 6.014 1.980 -0.000 -0.000 0.000 3/24696 710.0 5.931 5.931 1.953 -0.000 -0.000 0.000 3/24696 720.0 5.851 5.851 1.927 -0.000 -0.000 0.000 3/24696 730.0 5.773 5.773 1.901 -0.000 -0.000 0.000 3/24696 740.0 5.697 5.697 1.876 -0.000 -0.000 0.000 3/24696 750.0 5.623 5.623 1.852 -0.000 -0.000 0.000 3/24696 760.0 5.552 5.552 1.828 -0.000 -0.000 0.000 3/24696 770.0 5.482 5.482 1.805 -0.000 -0.000 0.000 3/24696 780.0 5.413 5.413 1.783 -0.000 -0.000 0.000 3/24696 790.0 5.347 5.347 1.761 -0.000 -0.000 0.000 3/24696 800.0 5.282 5.282 1.740 -0.000 -0.000 0.000 3/24696 810.0 5.219 5.219 1.719 -0.000 -0.000 0.000 3/24696 820.0 5.157 5.157 1.699 -0.000 -0.000 0.000 3/24696 830.0 5.097 5.097 1.679 -0.000 -0.000 0.000 3/24696 840.0 5.038 5.038 1.660 -0.000 -0.000 0.000 3/24696 850.0 4.981 4.981 1.641 -0.000 -0.000 0.000 3/24696 860.0 4.925 4.925 1.623 -0.000 -0.000 0.000 3/24696 870.0 4.870 4.870 1.605 -0.000 -0.000 0.000 3/24696 880.0 4.817 4.817 1.587 -0.000 -0.000 0.000 3/24696 890.0 4.764 4.764 1.570 -0.000 -0.000 0.000 3/24696 900.0 4.713 4.713 1.553 -0.000 -0.000 0.000 3/24696 910.0 4.663 4.663 1.537 -0.000 -0.000 0.000 3/24696 920.0 4.614 4.614 1.520 -0.000 -0.000 0.000 3/24696 930.0 4.566 4.566 1.505 -0.000 -0.000 0.000 3/24696 940.0 4.519 4.519 1.489 -0.000 -0.000 0.000 3/24696 950.0 4.474 4.474 1.474 -0.000 -0.000 0.000 3/24696 960.0 4.429 4.429 1.460 -0.000 -0.000 0.000 3/24696 970.0 4.385 4.385 1.445 -0.000 -0.000 0.000 3/24696 980.0 4.341 4.341 1.431 -0.000 -0.000 0.000 3/24696 990.0 4.299 4.299 1.417 -0.000 -0.000 0.000 3/24696 1000.0 4.258 4.258 1.403 -0.000 -0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m14146.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:47:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|