----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:52:04]------------------------- Compiled with OpenMP support (max 48 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/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.012192480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.012192480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.612439930000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 La 0.00000000000000 0.50000000000000 0.85696314004602 138.905 4 La 0.50000000000000 0.00000000000000 0.14303685995398 138.905 *5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 *7 Se 0.00000000000000 0.50000000000000 0.33062116806508 78.960 8 Se 0.50000000000000 0.00000000000000 0.66937883193492 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.012192480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.012192480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.612439930000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 La 0.00000000000000 0.50000000000000 0.85696314004602 138.905 > 3 4 La 0.50000000000000 0.00000000000000 0.14303685995398 138.905 > 4 *5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 5 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 6 *7 Se 0.00000000000000 0.50000000000000 0.33062116806508 78.960 > 7 8 Se 0.50000000000000 0.00000000000000 0.66937883193492 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.036577440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.036577440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.224879860000001 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 La 0.00000000000000 0.16666666666667 0.42848157002301 138.905 > 3 38 La 0.33333333333333 0.16666666666667 0.42848157002301 138.905 > 3 39 La 0.66666666666667 0.16666666666667 0.42848157002301 138.905 > 3 40 La 0.00000000000000 0.50000000000000 0.42848157002301 138.905 > 3 41 La 0.33333333333333 0.50000000000000 0.42848157002301 138.905 > 3 42 La 0.66666666666667 0.50000000000000 0.42848157002301 138.905 > 3 43 La 0.00000000000000 0.83333333333333 0.42848157002301 138.905 > 3 44 La 0.33333333333333 0.83333333333333 0.42848157002301 138.905 > 3 45 La 0.66666666666667 0.83333333333333 0.42848157002301 138.905 > 3 46 La 0.00000000000000 0.16666666666667 0.92848157002301 138.905 > 3 47 La 0.33333333333333 0.16666666666667 0.92848157002301 138.905 > 3 48 La 0.66666666666667 0.16666666666667 0.92848157002301 138.905 > 3 49 La 0.00000000000000 0.50000000000000 0.92848157002301 138.905 > 3 50 La 0.33333333333333 0.50000000000000 0.92848157002301 138.905 > 3 51 La 0.66666666666667 0.50000000000000 0.92848157002301 138.905 > 3 52 La 0.00000000000000 0.83333333333333 0.92848157002301 138.905 > 3 53 La 0.33333333333333 0.83333333333333 0.92848157002301 138.905 > 3 54 La 0.66666666666667 0.83333333333333 0.92848157002301 138.905 > 3 55 La 0.16666666666667 0.00000000000000 0.07151842997699 138.905 > 4 56 La 0.50000000000000 0.00000000000000 0.07151842997699 138.905 > 4 57 La 0.83333333333333 0.00000000000000 0.07151842997699 138.905 > 4 58 La 0.16666666666667 0.33333333333333 0.07151842997699 138.905 > 4 59 La 0.50000000000000 0.33333333333333 0.07151842997699 138.905 > 4 60 La 0.83333333333333 0.33333333333333 0.07151842997699 138.905 > 4 61 La 0.16666666666667 0.66666666666667 0.07151842997699 138.905 > 4 62 La 0.50000000000000 0.66666666666667 0.07151842997699 138.905 > 4 63 La 0.83333333333333 0.66666666666667 0.07151842997699 138.905 > 4 64 La 0.16666666666667 0.00000000000000 0.57151842997699 138.905 > 4 65 La 0.50000000000000 0.00000000000000 0.57151842997699 138.905 > 4 66 La 0.83333333333333 0.00000000000000 0.57151842997699 138.905 > 4 67 La 0.16666666666667 0.33333333333333 0.57151842997699 138.905 > 4 68 La 0.50000000000000 0.33333333333333 0.57151842997699 138.905 > 4 69 La 0.83333333333333 0.33333333333333 0.57151842997699 138.905 > 4 70 La 0.16666666666667 0.66666666666667 0.57151842997699 138.905 > 4 71 La 0.50000000000000 0.66666666666667 0.57151842997699 138.905 > 4 72 La 0.83333333333333 0.66666666666667 0.57151842997699 138.905 > 4 *73 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 5 74 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 5 75 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 5 76 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 5 77 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 5 78 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 5 79 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 5 80 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 5 81 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 5 82 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 5 83 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 5 84 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 5 85 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 5 86 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 5 87 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 5 88 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 5 89 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 5 90 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 5 91 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 6 92 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 6 93 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 6 94 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 6 95 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 6 96 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 6 97 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 6 98 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 6 99 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 6 100 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 6 101 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 6 102 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 6 103 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 6 104 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 6 105 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 6 106 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 6 107 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 6 108 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 6 *109 Se 0.00000000000000 0.16666666666667 0.16531058403254 78.960 > 7 110 Se 0.33333333333333 0.16666666666667 0.16531058403254 78.960 > 7 111 Se 0.66666666666667 0.16666666666667 0.16531058403254 78.960 > 7 112 Se 0.00000000000000 0.50000000000000 0.16531058403254 78.960 > 7 113 Se 0.33333333333333 0.50000000000000 0.16531058403254 78.960 > 7 114 Se 0.66666666666667 0.50000000000000 0.16531058403254 78.960 > 7 115 Se 0.00000000000000 0.83333333333333 0.16531058403254 78.960 > 7 116 Se 0.33333333333333 0.83333333333333 0.16531058403254 78.960 > 7 117 Se 0.66666666666667 0.83333333333333 0.16531058403254 78.960 > 7 118 Se 0.00000000000000 0.16666666666667 0.66531058403254 78.960 > 7 119 Se 0.33333333333333 0.16666666666667 0.66531058403254 78.960 > 7 120 Se 0.66666666666667 0.16666666666667 0.66531058403254 78.960 > 7 121 Se 0.00000000000000 0.50000000000000 0.66531058403254 78.960 > 7 122 Se 0.33333333333333 0.50000000000000 0.66531058403254 78.960 > 7 123 Se 0.66666666666667 0.50000000000000 0.66531058403254 78.960 > 7 124 Se 0.00000000000000 0.83333333333333 0.66531058403254 78.960 > 7 125 Se 0.33333333333333 0.83333333333333 0.66531058403254 78.960 > 7 126 Se 0.66666666666667 0.83333333333333 0.66531058403254 78.960 > 7 127 Se 0.16666666666667 0.00000000000000 0.33468941596746 78.960 > 8 128 Se 0.50000000000000 0.00000000000000 0.33468941596746 78.960 > 8 129 Se 0.83333333333333 0.00000000000000 0.33468941596746 78.960 > 8 130 Se 0.16666666666667 0.33333333333333 0.33468941596746 78.960 > 8 131 Se 0.50000000000000 0.33333333333333 0.33468941596746 78.960 > 8 132 Se 0.83333333333333 0.33333333333333 0.33468941596746 78.960 > 8 133 Se 0.16666666666667 0.66666666666667 0.33468941596746 78.960 > 8 134 Se 0.50000000000000 0.66666666666667 0.33468941596746 78.960 > 8 135 Se 0.83333333333333 0.66666666666667 0.33468941596746 78.960 > 8 136 Se 0.16666666666667 0.00000000000000 0.83468941596746 78.960 > 8 137 Se 0.50000000000000 0.00000000000000 0.83468941596746 78.960 > 8 138 Se 0.83333333333333 0.00000000000000 0.83468941596746 78.960 > 8 139 Se 0.16666666666667 0.33333333333333 0.83468941596746 78.960 > 8 140 Se 0.50000000000000 0.33333333333333 0.83468941596746 78.960 > 8 141 Se 0.83333333333333 0.33333333333333 0.83468941596746 78.960 > 8 142 Se 0.16666666666667 0.66666666666667 0.83468941596746 78.960 > 8 143 Se 0.50000000000000 0.66666666666667 0.83468941596746 78.960 > 8 144 Se 0.83333333333333 0.66666666666667 0.83468941596746 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4328902 0.0000000 0.0000000 0.0000000 9.4328902 0.0000000 0.0000000 0.0000000 7.3546885 -------------------------- Born effective charges -------------------------- 1 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 2 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 3 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 4 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 5 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 6 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 7 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 8 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.263 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.272 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), 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 10:52:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:08]------------------------- Compiled with OpenMP support (max 48 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.012192480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.012192480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.612439930000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 La 0.00000000000000 0.50000000000000 0.85696314004602 138.905 4 La 0.50000000000000 0.00000000000000 0.14303685995398 138.905 5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 7 Se 0.00000000000000 0.50000000000000 0.33062116806508 78.960 8 Se 0.50000000000000 0.00000000000000 0.66937883193492 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.036577440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.036577440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.224879860000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 La 0.00000000000000 0.16666666666667 0.42848157002301 138.905 > 37 38 La 0.33333333333333 0.16666666666667 0.42848157002301 138.905 > 37 39 La 0.66666666666667 0.16666666666667 0.42848157002301 138.905 > 37 40 La 0.00000000000000 0.50000000000000 0.42848157002301 138.905 > 37 41 La 0.33333333333333 0.50000000000000 0.42848157002301 138.905 > 37 42 La 0.66666666666667 0.50000000000000 0.42848157002301 138.905 > 37 43 La 0.00000000000000 0.83333333333333 0.42848157002301 138.905 > 37 44 La 0.33333333333333 0.83333333333333 0.42848157002301 138.905 > 37 45 La 0.66666666666667 0.83333333333333 0.42848157002301 138.905 > 37 46 La 0.00000000000000 0.16666666666667 0.92848157002301 138.905 > 37 47 La 0.33333333333333 0.16666666666667 0.92848157002301 138.905 > 37 48 La 0.66666666666667 0.16666666666667 0.92848157002301 138.905 > 37 49 La 0.00000000000000 0.50000000000000 0.92848157002301 138.905 > 37 50 La 0.33333333333333 0.50000000000000 0.92848157002301 138.905 > 37 51 La 0.66666666666667 0.50000000000000 0.92848157002301 138.905 > 37 52 La 0.00000000000000 0.83333333333333 0.92848157002301 138.905 > 37 53 La 0.33333333333333 0.83333333333333 0.92848157002301 138.905 > 37 54 La 0.66666666666667 0.83333333333333 0.92848157002301 138.905 > 37 55 La 0.16666666666667 0.00000000000000 0.07151842997699 138.905 > 55 56 La 0.50000000000000 0.00000000000000 0.07151842997699 138.905 > 55 57 La 0.83333333333333 0.00000000000000 0.07151842997699 138.905 > 55 58 La 0.16666666666667 0.33333333333333 0.07151842997699 138.905 > 55 59 La 0.50000000000000 0.33333333333333 0.07151842997699 138.905 > 55 60 La 0.83333333333333 0.33333333333333 0.07151842997699 138.905 > 55 61 La 0.16666666666667 0.66666666666667 0.07151842997699 138.905 > 55 62 La 0.50000000000000 0.66666666666667 0.07151842997699 138.905 > 55 63 La 0.83333333333333 0.66666666666667 0.07151842997699 138.905 > 55 64 La 0.16666666666667 0.00000000000000 0.57151842997699 138.905 > 55 65 La 0.50000000000000 0.00000000000000 0.57151842997699 138.905 > 55 66 La 0.83333333333333 0.00000000000000 0.57151842997699 138.905 > 55 67 La 0.16666666666667 0.33333333333333 0.57151842997699 138.905 > 55 68 La 0.50000000000000 0.33333333333333 0.57151842997699 138.905 > 55 69 La 0.83333333333333 0.33333333333333 0.57151842997699 138.905 > 55 70 La 0.16666666666667 0.66666666666667 0.57151842997699 138.905 > 55 71 La 0.50000000000000 0.66666666666667 0.57151842997699 138.905 > 55 72 La 0.83333333333333 0.66666666666667 0.57151842997699 138.905 > 55 73 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 73 74 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 73 75 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 73 76 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 73 77 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 73 78 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 73 79 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 73 80 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 73 81 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 73 82 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 73 83 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 73 84 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 73 85 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 73 86 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 73 87 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 73 88 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 73 89 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 73 90 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 73 91 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 91 92 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 91 93 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 91 94 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 91 95 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 91 96 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 91 97 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 91 98 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 91 99 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 91 100 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 91 101 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 91 102 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 91 103 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 91 104 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 91 105 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 91 106 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 91 107 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 91 108 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 91 109 Se 0.00000000000000 0.16666666666667 0.16531058403254 78.960 > 109 110 Se 0.33333333333333 0.16666666666667 0.16531058403254 78.960 > 109 111 Se 0.66666666666667 0.16666666666667 0.16531058403254 78.960 > 109 112 Se 0.00000000000000 0.50000000000000 0.16531058403254 78.960 > 109 113 Se 0.33333333333333 0.50000000000000 0.16531058403254 78.960 > 109 114 Se 0.66666666666667 0.50000000000000 0.16531058403254 78.960 > 109 115 Se 0.00000000000000 0.83333333333333 0.16531058403254 78.960 > 109 116 Se 0.33333333333333 0.83333333333333 0.16531058403254 78.960 > 109 117 Se 0.66666666666667 0.83333333333333 0.16531058403254 78.960 > 109 118 Se 0.00000000000000 0.16666666666667 0.66531058403254 78.960 > 109 119 Se 0.33333333333333 0.16666666666667 0.66531058403254 78.960 > 109 120 Se 0.66666666666667 0.16666666666667 0.66531058403254 78.960 > 109 121 Se 0.00000000000000 0.50000000000000 0.66531058403254 78.960 > 109 122 Se 0.33333333333333 0.50000000000000 0.66531058403254 78.960 > 109 123 Se 0.66666666666667 0.50000000000000 0.66531058403254 78.960 > 109 124 Se 0.00000000000000 0.83333333333333 0.66531058403254 78.960 > 109 125 Se 0.33333333333333 0.83333333333333 0.66531058403254 78.960 > 109 126 Se 0.66666666666667 0.83333333333333 0.66531058403254 78.960 > 109 127 Se 0.16666666666667 0.00000000000000 0.33468941596746 78.960 > 127 128 Se 0.50000000000000 0.00000000000000 0.33468941596746 78.960 > 127 129 Se 0.83333333333333 0.00000000000000 0.33468941596746 78.960 > 127 130 Se 0.16666666666667 0.33333333333333 0.33468941596746 78.960 > 127 131 Se 0.50000000000000 0.33333333333333 0.33468941596746 78.960 > 127 132 Se 0.83333333333333 0.33333333333333 0.33468941596746 78.960 > 127 133 Se 0.16666666666667 0.66666666666667 0.33468941596746 78.960 > 127 134 Se 0.50000000000000 0.66666666666667 0.33468941596746 78.960 > 127 135 Se 0.83333333333333 0.66666666666667 0.33468941596746 78.960 > 127 136 Se 0.16666666666667 0.00000000000000 0.83468941596746 78.960 > 127 137 Se 0.50000000000000 0.00000000000000 0.83468941596746 78.960 > 127 138 Se 0.83333333333333 0.00000000000000 0.83468941596746 78.960 > 127 139 Se 0.16666666666667 0.33333333333333 0.83468941596746 78.960 > 127 140 Se 0.50000000000000 0.33333333333333 0.83468941596746 78.960 > 127 141 Se 0.83333333333333 0.33333333333333 0.83468941596746 78.960 > 127 142 Se 0.16666666666667 0.66666666666667 0.83468941596746 78.960 > 127 143 Se 0.50000000000000 0.66666666666667 0.83468941596746 78.960 > 127 144 Se 0.83333333333333 0.66666666666667 0.83468941596746 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4328902 0.0000000 0.0000000 0.0000000 9.4328902 0.0000000 0.0000000 0.0000000 7.3546885 -------------------------- Born effective charges -------------------------- 1 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 2 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 3 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 4 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 5 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 6 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 7 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 8 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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 10:52:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:16]------------------------- Compiled with OpenMP support (max 48 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.012192480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.012192480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.612439930000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 La 0.00000000000000 0.50000000000000 0.85696314004602 138.905 4 La 0.50000000000000 0.00000000000000 0.14303685995398 138.905 5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 7 Se 0.00000000000000 0.50000000000000 0.33062116806508 78.960 8 Se 0.50000000000000 0.00000000000000 0.66937883193492 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.036577440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.036577440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.224879860000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 La 0.00000000000000 0.16666666666667 0.42848157002301 138.905 > 37 38 La 0.33333333333333 0.16666666666667 0.42848157002301 138.905 > 37 39 La 0.66666666666667 0.16666666666667 0.42848157002301 138.905 > 37 40 La 0.00000000000000 0.50000000000000 0.42848157002301 138.905 > 37 41 La 0.33333333333333 0.50000000000000 0.42848157002301 138.905 > 37 42 La 0.66666666666667 0.50000000000000 0.42848157002301 138.905 > 37 43 La 0.00000000000000 0.83333333333333 0.42848157002301 138.905 > 37 44 La 0.33333333333333 0.83333333333333 0.42848157002301 138.905 > 37 45 La 0.66666666666667 0.83333333333333 0.42848157002301 138.905 > 37 46 La 0.00000000000000 0.16666666666667 0.92848157002301 138.905 > 37 47 La 0.33333333333333 0.16666666666667 0.92848157002301 138.905 > 37 48 La 0.66666666666667 0.16666666666667 0.92848157002301 138.905 > 37 49 La 0.00000000000000 0.50000000000000 0.92848157002301 138.905 > 37 50 La 0.33333333333333 0.50000000000000 0.92848157002301 138.905 > 37 51 La 0.66666666666667 0.50000000000000 0.92848157002301 138.905 > 37 52 La 0.00000000000000 0.83333333333333 0.92848157002301 138.905 > 37 53 La 0.33333333333333 0.83333333333333 0.92848157002301 138.905 > 37 54 La 0.66666666666667 0.83333333333333 0.92848157002301 138.905 > 37 55 La 0.16666666666667 0.00000000000000 0.07151842997699 138.905 > 55 56 La 0.50000000000000 0.00000000000000 0.07151842997699 138.905 > 55 57 La 0.83333333333333 0.00000000000000 0.07151842997699 138.905 > 55 58 La 0.16666666666667 0.33333333333333 0.07151842997699 138.905 > 55 59 La 0.50000000000000 0.33333333333333 0.07151842997699 138.905 > 55 60 La 0.83333333333333 0.33333333333333 0.07151842997699 138.905 > 55 61 La 0.16666666666667 0.66666666666667 0.07151842997699 138.905 > 55 62 La 0.50000000000000 0.66666666666667 0.07151842997699 138.905 > 55 63 La 0.83333333333333 0.66666666666667 0.07151842997699 138.905 > 55 64 La 0.16666666666667 0.00000000000000 0.57151842997699 138.905 > 55 65 La 0.50000000000000 0.00000000000000 0.57151842997699 138.905 > 55 66 La 0.83333333333333 0.00000000000000 0.57151842997699 138.905 > 55 67 La 0.16666666666667 0.33333333333333 0.57151842997699 138.905 > 55 68 La 0.50000000000000 0.33333333333333 0.57151842997699 138.905 > 55 69 La 0.83333333333333 0.33333333333333 0.57151842997699 138.905 > 55 70 La 0.16666666666667 0.66666666666667 0.57151842997699 138.905 > 55 71 La 0.50000000000000 0.66666666666667 0.57151842997699 138.905 > 55 72 La 0.83333333333333 0.66666666666667 0.57151842997699 138.905 > 55 73 Cu 0.16666666666667 0.16666666666667 0.25000000000000 63.546 > 73 74 Cu 0.50000000000000 0.16666666666667 0.25000000000000 63.546 > 73 75 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 73 76 Cu 0.16666666666667 0.50000000000000 0.25000000000000 63.546 > 73 77 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 73 78 Cu 0.83333333333333 0.50000000000000 0.25000000000000 63.546 > 73 79 Cu 0.16666666666667 0.83333333333333 0.25000000000000 63.546 > 73 80 Cu 0.50000000000000 0.83333333333333 0.25000000000000 63.546 > 73 81 Cu 0.83333333333333 0.83333333333333 0.25000000000000 63.546 > 73 82 Cu 0.16666666666667 0.16666666666667 0.75000000000000 63.546 > 73 83 Cu 0.50000000000000 0.16666666666667 0.75000000000000 63.546 > 73 84 Cu 0.83333333333333 0.16666666666667 0.75000000000000 63.546 > 73 85 Cu 0.16666666666667 0.50000000000000 0.75000000000000 63.546 > 73 86 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 73 87 Cu 0.83333333333333 0.50000000000000 0.75000000000000 63.546 > 73 88 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 73 89 Cu 0.50000000000000 0.83333333333333 0.75000000000000 63.546 > 73 90 Cu 0.83333333333333 0.83333333333333 0.75000000000000 63.546 > 73 91 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 91 92 Cu 0.33333333333333 0.00000000000000 0.25000000000000 63.546 > 91 93 Cu 0.66666666666667 0.00000000000000 0.25000000000000 63.546 > 91 94 Cu 0.00000000000000 0.33333333333333 0.25000000000000 63.546 > 91 95 Cu 0.33333333333333 0.33333333333333 0.25000000000000 63.546 > 91 96 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 91 97 Cu 0.00000000000000 0.66666666666667 0.25000000000000 63.546 > 91 98 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 91 99 Cu 0.66666666666667 0.66666666666667 0.25000000000000 63.546 > 91 100 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 91 101 Cu 0.33333333333333 0.00000000000000 0.75000000000000 63.546 > 91 102 Cu 0.66666666666667 0.00000000000000 0.75000000000000 63.546 > 91 103 Cu 0.00000000000000 0.33333333333333 0.75000000000000 63.546 > 91 104 Cu 0.33333333333333 0.33333333333333 0.75000000000000 63.546 > 91 105 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 91 106 Cu 0.00000000000000 0.66666666666667 0.75000000000000 63.546 > 91 107 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 91 108 Cu 0.66666666666667 0.66666666666667 0.75000000000000 63.546 > 91 109 Se 0.00000000000000 0.16666666666667 0.16531058403254 78.960 > 109 110 Se 0.33333333333333 0.16666666666667 0.16531058403254 78.960 > 109 111 Se 0.66666666666667 0.16666666666667 0.16531058403254 78.960 > 109 112 Se 0.00000000000000 0.50000000000000 0.16531058403254 78.960 > 109 113 Se 0.33333333333333 0.50000000000000 0.16531058403254 78.960 > 109 114 Se 0.66666666666667 0.50000000000000 0.16531058403254 78.960 > 109 115 Se 0.00000000000000 0.83333333333333 0.16531058403254 78.960 > 109 116 Se 0.33333333333333 0.83333333333333 0.16531058403254 78.960 > 109 117 Se 0.66666666666667 0.83333333333333 0.16531058403254 78.960 > 109 118 Se 0.00000000000000 0.16666666666667 0.66531058403254 78.960 > 109 119 Se 0.33333333333333 0.16666666666667 0.66531058403254 78.960 > 109 120 Se 0.66666666666667 0.16666666666667 0.66531058403254 78.960 > 109 121 Se 0.00000000000000 0.50000000000000 0.66531058403254 78.960 > 109 122 Se 0.33333333333333 0.50000000000000 0.66531058403254 78.960 > 109 123 Se 0.66666666666667 0.50000000000000 0.66531058403254 78.960 > 109 124 Se 0.00000000000000 0.83333333333333 0.66531058403254 78.960 > 109 125 Se 0.33333333333333 0.83333333333333 0.66531058403254 78.960 > 109 126 Se 0.66666666666667 0.83333333333333 0.66531058403254 78.960 > 109 127 Se 0.16666666666667 0.00000000000000 0.33468941596746 78.960 > 127 128 Se 0.50000000000000 0.00000000000000 0.33468941596746 78.960 > 127 129 Se 0.83333333333333 0.00000000000000 0.33468941596746 78.960 > 127 130 Se 0.16666666666667 0.33333333333333 0.33468941596746 78.960 > 127 131 Se 0.50000000000000 0.33333333333333 0.33468941596746 78.960 > 127 132 Se 0.83333333333333 0.33333333333333 0.33468941596746 78.960 > 127 133 Se 0.16666666666667 0.66666666666667 0.33468941596746 78.960 > 127 134 Se 0.50000000000000 0.66666666666667 0.33468941596746 78.960 > 127 135 Se 0.83333333333333 0.66666666666667 0.33468941596746 78.960 > 127 136 Se 0.16666666666667 0.00000000000000 0.83468941596746 78.960 > 127 137 Se 0.50000000000000 0.00000000000000 0.83468941596746 78.960 > 127 138 Se 0.83333333333333 0.00000000000000 0.83468941596746 78.960 > 127 139 Se 0.16666666666667 0.33333333333333 0.83468941596746 78.960 > 127 140 Se 0.50000000000000 0.33333333333333 0.83468941596746 78.960 > 127 141 Se 0.83333333333333 0.33333333333333 0.83468941596746 78.960 > 127 142 Se 0.16666666666667 0.66666666666667 0.83468941596746 78.960 > 127 143 Se 0.50000000000000 0.66666666666667 0.83468941596746 78.960 > 127 144 Se 0.83333333333333 0.66666666666667 0.83468941596746 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4328902 0.0000000 0.0000000 0.0000000 9.4328902 0.0000000 0.0000000 0.0000000 7.3546885 -------------------------- Born effective charges -------------------------- 1 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 2 O -3.1656807 0.0000000 0.0000000 0.0000000 -3.1656807 0.0000000 0.0000000 0.0000000 -3.7171531 3 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 4 La 4.7572509 0.0000000 0.0000000 0.0000000 4.7572509 0.0000000 0.0000000 0.0000000 5.0104945 5 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 6 Cu 1.1497185 0.0000000 0.0000000 0.0000000 1.1497185 0.0000000 0.0000000 0.0000000 0.3726343 7 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 8 Se -2.7412887 0.0000000 0.0000000 0.0000000 -2.7412887 0.0000000 0.0000000 0.0000000 -1.6659756 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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 ... [ 12 12 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: 0.80, Number of G-points: 305, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 2.126 ( -0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 3.338 ( -0.000 0.000 0.000) 0.000 3.670 ( -0.000 0.000 0.000) 0.000 3.670 ( -0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 -0.000 0.000) 0.000 4.609 ( -0.000 0.000 0.000) 0.000 5.185 ( -0.000 0.000 -0.000) 0.000 5.185 ( -0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 6.035 ( -0.000 0.000 -0.000) 0.000 9.218 ( -0.000 0.000 0.000) 0.000 9.348 ( 0.000 0.000 0.000) 0.000 9.348 ( 0.000 0.000 -0.000) 0.000 13.125 ( 0.000 0.000 -0.000) 0.000 13.169 ( -0.000 0.000 -0.000) 0.000 13.169 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 23.149 0.000 0.000) 23.149 0.522 ( 23.890 0.000 0.000) 23.890 1.017 ( 46.612 0.000 0.000) 46.612 1.578 ( 0.243 0.000 0.000) 0.243 1.726 ( 12.988 0.000 0.000) 12.988 2.159 ( 3.297 0.000 0.000) 3.297 2.217 ( 2.120 0.000 0.000) 2.120 2.648 ( -5.814 0.000 0.000) 5.814 3.303 ( -3.114 0.000 0.000) 3.114 3.657 ( -1.280 0.000 0.000) 1.280 3.849 ( 15.877 0.000 0.000) 15.877 3.990 ( 2.156 0.000 0.000) 2.156 4.614 ( 0.615 0.000 0.000) 0.615 4.717 ( 3.027 0.000 0.000) 3.027 5.165 ( -1.857 0.000 0.000) 1.857 5.228 ( 4.014 0.000 0.000) 4.014 5.239 ( 4.057 0.000 0.000) 4.057 5.942 ( -8.446 0.000 0.000) 8.446 9.200 ( -1.559 0.000 0.000) 1.559 9.421 ( 7.034 0.000 0.000) 7.034 12.065 ( 13.179 0.000 0.000) 13.179 12.625 ( -27.396 0.000 0.000) 27.396 13.112 ( -5.446 0.000 0.000) 5.446 13.551 ( 16.495 0.000 0.000) 16.495 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 24.994 0.000 0.000) 24.994 0.968 ( 18.513 0.000 0.000) 18.513 1.585 ( 0.425 0.000 0.000) 0.425 1.829 ( 26.012 0.000 0.000) 26.012 2.037 ( 15.183 0.000 0.000) 15.183 2.268 ( 7.310 0.000 0.000) 7.310 2.357 ( 16.144 0.000 0.000) 16.144 2.509 ( -6.979 0.000 0.000) 6.979 3.219 ( -4.769 0.000 0.000) 4.769 3.617 ( -2.546 0.000 0.000) 2.546 4.055 ( 4.065 0.000 0.000) 4.065 4.265 ( 22.653 0.000 0.000) 22.653 4.645 ( 2.724 0.000 0.000) 2.724 4.792 ( 3.705 0.000 0.000) 3.705 5.108 ( -3.623 0.000 0.000) 3.623 5.338 ( 6.096 0.000 0.000) 6.096 5.356 ( 6.872 0.000 0.000) 6.872 5.722 ( -11.524 0.000 0.000) 11.524 9.172 ( -0.507 0.000 0.000) 0.507 9.636 ( 13.477 0.000 0.000) 13.477 12.033 ( -28.832 0.000 0.000) 28.832 12.420 ( 19.710 0.000 0.000) 19.710 12.944 ( -10.650 0.000 0.000) 10.650 13.836 ( 11.053 0.000 0.000) 11.053 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 11.501 0.000 0.000) 11.501 1.494 ( 25.680 0.000 0.000) 25.680 1.595 ( 0.470 0.000 0.000) 0.470 2.057 ( 2.728 0.000 0.000) 2.728 2.271 ( 2.773 0.000 0.000) 2.773 2.412 ( 2.124 0.000 0.000) 2.124 2.462 ( 11.102 0.000 0.000) 11.102 2.884 ( 26.154 0.000 0.000) 26.154 3.116 ( -4.541 0.000 0.000) 4.541 3.551 ( -3.830 0.000 0.000) 3.830 4.157 ( 5.598 0.000 0.000) 5.598 4.663 ( 9.067 0.000 0.000) 9.067 4.813 ( 19.114 0.000 0.000) 19.114 4.851 ( 1.643 0.000 0.000) 1.643 5.016 ( -5.202 0.000 0.000) 5.202 5.442 ( -3.864 0.000 0.000) 3.864 5.463 ( 5.491 0.000 0.000) 5.491 5.583 ( 4.188 0.000 0.000) 4.188 9.204 ( 4.150 0.000 0.000) 4.150 9.973 ( 18.745 0.000 0.000) 18.745 11.455 ( -26.434 0.000 0.000) 26.434 12.673 ( -15.369 0.000 0.000) 15.369 12.839 ( 19.801 0.000 0.000) 19.801 14.007 ( 5.299 0.000 0.000) 5.299 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 6.078 0.000 0.000) 6.078 1.603 ( 0.282 0.000 0.000) 0.282 2.004 ( 20.507 0.000 0.000) 20.507 2.074 ( -0.248 0.000 0.000) 0.248 2.219 ( -0.276 0.000 0.000) 0.276 2.556 ( 7.343 0.000 0.000) 7.343 2.711 ( 12.342 0.000 0.000) 12.342 2.990 ( -5.398 0.000 0.000) 5.398 3.305 ( 10.400 0.000 0.000) 10.400 3.457 ( -5.242 0.000 0.000) 5.242 4.285 ( 6.739 0.000 0.000) 6.739 4.792 ( 5.573 0.000 0.000) 5.573 4.870 ( 1.101 0.000 0.000) 1.101 4.894 ( -6.489 0.000 0.000) 6.489 5.244 ( 18.768 0.000 0.000) 18.768 5.362 ( -1.433 0.000 0.000) 1.433 5.555 ( 3.549 0.000 0.000) 3.549 5.739 ( 7.680 0.000 0.000) 7.680 9.360 ( 11.054 0.000 0.000) 11.054 10.403 ( 22.365 0.000 0.000) 22.365 10.941 ( -23.155 0.000 0.000) 23.155 12.311 ( -19.355 0.000 0.000) 19.355 13.223 ( 16.990 0.000 0.000) 16.990 14.053 ( -0.873 0.000 0.000) 0.873 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 2.965 0.000 0.000) 2.965 1.604 ( -0.242 0.000 0.000) 0.242 2.063 ( -0.605 0.000 0.000) 0.605 2.087 ( -2.129 0.000 0.000) 2.129 2.537 ( 18.566 0.000 0.000) 18.566 2.710 ( 9.520 0.000 0.000) 9.520 2.874 ( -5.670 0.000 0.000) 5.670 2.957 ( 11.117 0.000 0.000) 11.117 3.319 ( -8.007 0.000 0.000) 8.007 3.331 ( -6.937 0.000 0.000) 6.937 4.434 ( 7.468 0.000 0.000) 7.468 4.749 ( -7.358 0.000 0.000) 7.358 4.897 ( 4.163 0.000 0.000) 4.163 4.918 ( 2.934 0.000 0.000) 2.934 5.377 ( 2.498 0.000 0.000) 2.498 5.481 ( 2.171 0.000 0.000) 2.171 5.676 ( 9.609 0.000 0.000) 9.609 5.856 ( 2.913 0.000 0.000) 2.913 9.657 ( 17.122 0.000 0.000) 17.122 10.482 ( -21.322 0.000 0.000) 21.322 10.889 ( 24.110 0.000 0.000) 24.110 11.876 ( -22.339 0.000 0.000) 22.339 13.542 ( 13.793 0.000 0.000) 13.793 13.975 ( -6.437 0.000 0.000) 6.437 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -1.234 0.000 0.000) 1.234 1.590 ( 1.234 0.000 0.000) 1.234 2.059 ( -0.459 0.000 0.000) 0.459 2.059 ( 0.459 0.000 0.000) 0.459 2.754 ( -6.162 0.000 0.000) 6.162 2.754 ( 6.162 0.000 0.000) 6.162 3.037 ( -17.543 0.000 0.000) 17.543 3.037 ( 17.543 0.000 0.000) 17.543 3.167 ( -8.988 0.000 0.000) 8.988 3.167 ( 8.988 0.000 0.000) 8.988 4.592 ( -7.697 0.000 0.000) 7.697 4.592 ( 7.697 0.000 0.000) 7.697 4.949 ( -0.539 0.000 0.000) 0.539 4.949 ( 0.539 0.000 0.000) 0.539 5.447 ( -3.500 0.000 0.000) 3.500 5.447 ( 3.500 0.000 0.000) 3.500 5.840 ( -4.627 0.000 0.000) 4.627 5.840 ( 4.627 0.000 0.000) 4.627 10.050 ( -20.188 0.000 0.000) 20.188 10.050 ( 20.188 0.000 0.000) 20.188 11.392 ( -24.024 0.000 0.000) 24.024 11.392 ( 24.024 0.000 0.000) 24.024 13.796 ( -10.586 0.000 0.000) 10.586 13.796 ( 10.586 0.000 0.000) 10.586 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 16.131 16.131 0.000) 22.813 0.865 ( 19.646 19.646 0.000) 27.784 1.289 ( 25.306 25.306 0.000) 35.788 1.694 ( 4.936 4.936 0.000) 6.980 1.756 ( 7.820 7.820 0.000) 11.059 2.194 ( 3.251 3.251 0.000) 4.597 2.260 ( 4.816 4.816 0.000) 6.810 2.582 ( -5.553 -5.553 0.000) 7.854 3.176 ( -5.727 -5.727 0.000) 8.099 3.807 ( 5.394 5.394 0.000) 7.628 3.858 ( 8.722 8.722 0.000) 12.335 4.128 ( 6.001 6.001 0.000) 8.487 4.617 ( 0.435 0.435 0.000) 0.615 4.744 ( 2.577 2.577 0.000) 3.645 5.187 ( 0.180 0.180 0.000) 0.255 5.234 ( 2.289 2.289 0.000) 3.238 5.278 ( 3.656 3.656 0.000) 5.171 5.862 ( -7.208 -7.208 0.000) 10.193 9.181 ( -1.515 -1.515 0.000) 2.142 9.304 ( -2.086 -2.086 0.000) 2.950 12.329 ( 18.097 18.097 0.000) 25.594 12.410 ( -19.381 -19.381 0.000) 27.408 12.963 ( -9.939 -9.939 0.000) 14.056 13.745 ( 13.314 13.314 0.000) 18.829 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 22.109 9.210 0.000) 23.951 1.200 ( 13.271 18.792 0.000) 23.006 1.715 ( 0.168 10.854 0.000) 10.856 1.818 ( 19.192 -0.809 0.000) 19.209 2.043 ( 15.005 1.026 0.000) 15.040 2.295 ( 6.656 3.008 0.000) 7.304 2.450 ( -6.602 -5.052 0.000) 8.314 2.487 ( 19.031 11.648 0.000) 22.313 3.095 ( -2.872 -7.942 0.000) 8.445 3.775 ( -3.212 13.548 0.000) 13.924 4.210 ( 2.943 10.497 0.000) 10.902 4.254 ( 22.583 -0.508 0.000) 22.588 4.643 ( 2.421 0.009 0.000) 2.421 4.810 ( 3.302 1.653 0.000) 3.693 5.149 ( -3.023 3.450 0.000) 4.587 5.334 ( 6.062 -0.181 0.000) 6.064 5.381 ( 5.680 2.132 0.000) 6.067 5.678 ( -9.223 -3.722 0.000) 9.946 9.153 ( -0.649 -1.683 0.000) 1.804 9.401 ( 10.171 -15.769 0.000) 18.765 11.914 ( -26.374 -11.400 0.000) 28.732 12.730 ( 20.221 24.155 0.000) 31.502 12.733 ( -12.592 -16.843 0.000) 21.030 14.003 ( 10.841 12.854 0.000) 16.816 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 7.842 12.092 0.000) 14.413 1.534 ( 21.695 4.778 0.000) 22.215 1.727 ( 2.211 10.701 0.000) 10.928 2.044 ( 5.078 -1.219 0.000) 5.223 2.258 ( -0.322 -1.405 0.000) 1.441 2.384 ( 6.062 -1.874 0.000) 6.345 2.483 ( 11.363 2.235 0.000) 11.581 2.965 ( 19.837 6.608 0.000) 20.909 3.044 ( 0.380 -4.383 0.000) 4.399 3.692 ( -4.721 12.304 0.000) 13.178 4.277 ( 3.797 9.674 0.000) 10.393 4.649 ( 8.507 -0.743 0.000) 8.539 4.804 ( 18.879 -0.754 0.000) 18.894 4.863 ( 1.535 1.029 0.000) 1.848 5.073 ( -4.063 4.957 0.000) 6.409 5.424 ( -3.630 -1.559 0.000) 3.951 5.459 ( 5.531 -0.298 0.000) 5.539 5.604 ( 4.849 2.024 0.000) 5.254 9.179 ( 3.702 -2.332 0.000) 4.375 9.690 ( 17.153 -22.215 0.000) 28.067 11.367 ( -25.633 -8.413 0.000) 26.978 12.429 ( -16.748 -20.632 0.000) 26.574 13.147 ( 19.328 25.230 0.000) 31.783 14.180 ( 5.958 13.958 0.000) 15.177 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 4.122 7.120 0.000) 8.227 1.692 ( 0.061 7.626 0.000) 7.626 2.027 ( 15.255 1.924 0.000) 15.376 2.098 ( 0.805 2.180 0.000) 2.324 2.215 ( 4.121 0.448 0.000) 4.146 2.556 ( 7.653 0.251 0.000) 7.657 2.743 ( 12.908 2.701 0.000) 13.187 2.958 ( -3.875 -2.437 0.000) 4.578 3.331 ( 8.908 2.786 0.000) 9.334 3.579 ( -6.126 10.759 0.000) 12.380 4.370 ( 5.185 7.386 0.000) 9.024 4.749 ( 2.808 -1.996 0.000) 3.445 4.888 ( 1.804 1.766 0.000) 2.525 4.986 ( -3.237 6.532 0.000) 7.290 5.239 ( 19.083 -0.193 0.000) 19.084 5.367 ( -0.605 0.539 0.000) 0.810 5.551 ( 3.308 -0.359 0.000) 3.327 5.746 ( 6.870 0.763 0.000) 6.913 9.323 ( 10.318 -3.557 0.000) 10.914 10.095 ( 21.514 -25.469 0.000) 33.340 10.862 ( -22.969 -7.555 0.000) 24.179 12.040 ( -20.612 -23.320 0.000) 31.124 13.518 ( 16.246 24.601 0.000) 29.482 14.245 ( 0.318 15.889 0.000) 15.892 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 2.464 4.931 0.000) 5.512 1.679 ( -1.150 6.332 0.000) 6.436 2.082 ( -0.824 -0.015 0.000) 0.824 2.096 ( -0.686 3.172 0.000) 3.246 2.558 ( 17.376 2.105 0.000) 17.503 2.712 ( 9.479 0.443 0.000) 9.490 2.861 ( -4.504 -1.029 0.000) 4.620 3.002 ( 10.494 3.694 0.000) 11.125 3.338 ( -6.855 2.271 0.000) 7.222 3.437 ( -7.556 9.377 0.000) 12.042 4.490 ( 6.254 5.111 0.000) 8.077 4.738 ( -3.943 -0.286 0.000) 3.954 4.949 ( 3.315 2.923 0.000) 4.419 4.967 ( 1.241 5.778 0.000) 5.910 5.393 ( 2.748 1.432 0.000) 3.099 5.495 ( 2.655 1.473 0.000) 3.037 5.657 ( 9.405 -1.758 0.000) 9.568 5.849 ( 2.373 -0.558 0.000) 2.437 9.603 ( 16.333 -5.125 0.000) 17.118 10.406 ( -21.110 -7.239 0.000) 22.317 10.571 ( 23.957 -26.958 0.000) 36.065 11.580 ( -23.424 -25.485 0.000) 34.614 13.819 ( 12.740 23.171 0.000) 26.443 14.196 ( -4.954 18.405 0.000) 19.060 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -1.785 4.924 0.000) 5.238 1.648 ( 1.785 4.924 0.000) 5.238 2.080 ( -0.548 2.265 0.000) 2.331 2.080 ( 0.548 2.265 0.000) 2.331 2.757 ( -5.603 0.355 0.000) 5.615 2.757 ( 5.603 0.355 0.000) 5.615 3.017 ( -14.137 -0.848 0.000) 14.162 3.017 ( 14.137 -0.848 0.000) 14.162 3.274 ( -6.949 8.852 0.000) 11.253 3.274 ( 6.949 8.852 0.000) 11.253 4.623 ( -6.355 2.919 0.000) 6.994 4.623 ( 6.355 2.919 0.000) 6.994 4.989 ( -0.098 3.689 0.000) 3.690 4.989 ( 0.098 3.689 0.000) 3.690 5.464 ( -3.484 1.634 0.000) 3.848 5.464 ( 3.484 1.634 0.000) 3.848 5.825 ( -4.928 -1.358 0.000) 5.112 5.825 ( 4.928 -1.358 0.000) 5.112 9.982 ( -19.641 -6.492 0.000) 20.686 9.982 ( 19.641 -6.492 0.000) 20.686 11.078 ( -24.615 -26.878 0.000) 36.446 11.078 ( 24.615 -26.878 0.000) 36.446 14.047 ( -9.190 21.022 0.000) 22.943 14.047 ( 9.191 21.022 0.000) 22.943 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 16.138 16.138 0.000) 22.822 1.589 ( 14.782 14.782 0.000) 20.905 1.823 ( 3.200 3.200 0.000) 4.525 1.914 ( 5.117 5.117 0.000) 7.236 2.134 ( 9.438 9.438 0.000) 13.347 2.329 ( -5.866 -5.866 0.000) 8.296 2.393 ( 6.262 6.262 0.000) 8.856 2.809 ( 18.345 18.345 0.000) 25.944 2.977 ( -3.249 -3.249 0.000) 4.595 4.021 ( 4.098 4.098 0.000) 5.795 4.344 ( 13.817 13.817 0.000) 19.541 4.387 ( 6.210 6.210 0.000) 8.783 4.657 ( 1.638 1.638 0.000) 2.316 4.852 ( 2.073 2.073 0.000) 2.932 5.209 ( 1.048 1.048 0.000) 1.482 5.357 ( 3.315 3.315 0.000) 4.688 5.419 ( 0.372 0.372 0.000) 0.526 5.612 ( -0.886 -0.886 0.000) 1.253 9.106 ( -2.546 -2.546 0.000) 3.600 9.195 ( -2.340 -2.340 0.000) 3.309 11.576 ( -20.342 -20.342 0.000) 28.768 12.345 ( -19.656 -19.656 0.000) 27.797 13.251 ( 24.351 24.351 0.000) 34.437 14.276 ( 12.330 12.330 0.000) 17.438 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 16.441 9.451 0.000) 18.964 1.708 ( 0.575 13.891 0.000) 13.903 1.964 ( 2.137 10.384 0.000) 10.601 2.012 ( 10.441 -1.331 0.000) 10.525 2.215 ( -3.222 -2.018 0.000) 3.802 2.380 ( 10.990 2.376 0.000) 11.244 2.561 ( 10.187 5.229 0.000) 11.451 2.940 ( -0.852 -2.582 0.000) 2.719 3.188 ( 16.343 11.670 0.000) 20.082 3.978 ( -5.278 12.585 0.000) 13.647 4.483 ( 3.542 9.107 0.000) 9.771 4.666 ( 6.339 3.275 0.000) 7.134 4.796 ( 18.419 0.656 0.000) 18.431 4.889 ( 1.680 1.467 0.000) 2.231 5.195 ( -1.433 6.152 0.000) 6.317 5.391 ( -1.616 -1.177 0.000) 1.999 5.456 ( 5.190 0.307 0.000) 5.199 5.667 ( 4.986 3.951 0.000) 6.361 9.101 ( 2.444 -6.364 0.000) 6.817 9.266 ( 8.538 -14.127 0.000) 16.507 11.112 ( -23.358 -15.834 0.000) 28.219 11.922 ( -21.310 -26.650 0.000) 34.123 13.716 ( 20.252 27.241 0.000) 33.944 14.493 ( 8.252 14.851 0.000) 16.990 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.263 8.545 0.000) 8.550 1.853 ( -0.263 5.754 0.000) 5.760 2.070 ( 3.668 2.892 0.000) 4.670 2.157 ( 3.665 3.318 0.000) 4.944 2.287 ( 13.935 6.860 0.000) 15.532 2.577 ( 7.897 2.001 0.000) 8.147 2.795 ( 10.095 1.666 0.000) 10.232 2.934 ( 1.505 1.339 0.000) 2.014 3.424 ( 5.403 5.859 0.000) 7.970 3.842 ( -7.484 12.907 0.000) 14.920 4.551 ( 3.296 9.178 0.000) 9.752 4.740 ( 2.344 1.311 0.000) 2.686 4.942 ( 3.799 3.339 0.000) 5.058 5.106 ( 2.322 3.474 0.000) 4.179 5.270 ( 15.252 4.789 0.000) 15.987 5.385 ( 1.121 1.230 0.000) 1.664 5.544 ( 2.956 -0.111 0.000) 2.958 5.777 ( 4.901 2.364 0.000) 5.441 9.212 ( 8.383 -7.615 0.000) 11.325 9.531 ( 16.470 -25.018 0.000) 29.953 10.633 ( -22.415 -14.284 0.000) 26.579 11.454 ( -23.700 -31.188 0.000) 39.171 14.088 ( 15.498 27.809 0.000) 31.836 14.612 ( 3.206 17.903 0.000) 18.188 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 1.095 6.112 0.000) 6.209 1.810 ( -2.727 4.868 0.000) 5.579 2.115 ( 2.045 3.721 0.000) 4.245 2.187 ( -0.345 5.126 0.000) 5.137 2.627 ( 13.303 4.525 0.000) 14.052 2.739 ( 10.388 2.437 0.000) 10.670 2.842 ( -2.286 -0.552 0.000) 2.352 3.081 ( 7.112 3.757 0.000) 8.043 3.431 ( -2.330 6.447 0.000) 6.855 3.673 ( -8.769 12.044 0.000) 14.898 4.626 ( 3.943 7.516 0.000) 8.487 4.757 ( -0.915 2.249 0.000) 2.428 5.035 ( 4.260 5.058 0.000) 6.613 5.104 ( -0.325 6.688 0.000) 6.696 5.432 ( 3.260 2.166 0.000) 3.914 5.545 ( 2.419 3.270 0.000) 4.068 5.615 ( 9.880 -1.697 0.000) 10.025 5.844 ( 1.005 0.517 0.000) 1.130 9.448 ( 14.165 -9.804 0.000) 17.227 9.932 ( 21.699 -31.501 0.000) 38.251 10.187 ( -20.441 -13.604 0.000) 24.554 10.943 ( -25.309 -33.721 0.000) 42.162 14.361 ( 10.845 26.712 0.000) 28.830 14.626 ( -1.808 21.241 0.000) 21.318 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -2.089 5.013 0.000) 5.431 1.758 ( 2.089 5.013 0.000) 5.431 2.159 ( -1.998 5.134 0.000) 5.509 2.159 ( 1.998 5.134 0.000) 5.509 2.773 ( -4.252 1.288 0.000) 4.443 2.773 ( 4.252 1.288 0.000) 4.443 3.023 ( -12.006 1.716 0.000) 12.129 3.023 ( 12.007 1.716 0.000) 12.129 3.490 ( -7.962 11.060 0.000) 13.628 3.490 ( 7.962 11.060 0.000) 13.628 4.707 ( -3.523 4.968 0.000) 6.091 4.707 ( 3.523 4.968 0.000) 6.091 5.093 ( -1.282 5.918 0.000) 6.055 5.093 ( 1.282 5.918 0.000) 6.055 5.508 ( -3.486 2.266 0.000) 4.158 5.508 ( 3.486 2.266 0.000) 4.158 5.799 ( -5.646 -0.472 0.000) 5.666 5.799 ( 5.646 -0.472 0.000) 5.666 9.786 ( -18.050 -12.139 0.000) 21.752 9.786 ( 18.050 -12.139 0.000) 21.752 10.418 ( -24.762 -34.115 0.000) 42.155 10.418 ( 24.762 -34.115 0.000) 42.155 14.540 ( -6.409 24.375 0.000) 25.204 14.540 ( 6.409 24.375 0.000) 25.204 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 5.505 5.505 0.000) 7.785 1.881 ( 0.934 0.934 0.000) 1.321 2.071 ( 8.367 8.367 0.000) 11.833 2.109 ( 3.725 3.725 0.000) 5.268 2.240 ( 6.550 6.550 0.000) 9.263 2.490 ( 7.394 7.394 0.000) 10.457 2.694 ( 7.182 7.182 0.000) 10.157 2.929 ( 1.552 1.552 0.000) 2.194 3.419 ( 9.419 9.419 0.000) 13.321 4.121 ( 0.782 0.782 0.000) 1.106 4.638 ( 5.834 5.834 0.000) 8.251 4.753 ( 2.831 2.831 0.000) 4.004 4.909 ( 11.566 11.566 0.000) 16.356 4.931 ( 2.992 2.992 0.000) 4.231 5.309 ( 4.803 4.803 0.000) 6.792 5.385 ( 0.661 0.661 0.000) 0.935 5.484 ( 2.585 2.585 0.000) 3.656 5.759 ( 4.600 4.600 0.000) 6.505 8.942 ( -4.716 -4.716 0.000) 6.669 9.150 ( -0.563 -0.563 0.000) 0.796 10.726 ( -20.700 -20.700 0.000) 29.275 11.359 ( -27.190 -27.190 0.000) 38.452 14.230 ( 21.813 21.813 0.000) 30.849 14.768 ( 11.298 11.298 0.000) 15.978 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -1.309 5.346 0.000) 5.504 1.899 ( -0.958 -0.051 0.000) 0.959 2.168 ( 2.538 5.322 0.000) 5.897 2.229 ( 5.282 3.595 0.000) 6.390 2.482 ( 14.769 11.450 0.000) 18.688 2.644 ( 6.900 4.275 0.000) 8.117 2.819 ( 3.564 1.152 0.000) 3.746 3.022 ( 7.769 6.582 0.000) 10.182 3.548 ( 2.801 5.348 0.000) 6.037 4.054 ( -6.159 6.411 0.000) 8.890 4.730 ( 3.280 7.756 0.000) 8.421 4.800 ( 1.992 4.058 0.000) 4.521 5.025 ( 5.852 4.655 0.000) 7.478 5.140 ( 7.433 1.339 0.000) 7.553 5.415 ( 2.120 1.585 0.000) 2.647 5.438 ( 8.967 9.955 0.000) 13.398 5.550 ( 3.140 0.697 0.000) 3.217 5.846 ( 3.460 4.104 0.000) 5.368 8.959 ( 6.193 -14.490 0.000) 15.758 9.197 ( 5.166 -7.940 0.000) 9.473 10.281 ( -21.542 -19.210 0.000) 28.863 10.796 ( -26.984 -31.392 0.000) 41.395 14.617 ( 15.402 22.473 0.000) 27.245 14.954 ( 6.485 14.517 0.000) 15.900 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -0.354 5.068 0.000) 5.080 1.870 ( -1.411 1.588 0.000) 2.125 2.221 ( 2.597 5.455 0.000) 6.042 2.286 ( 0.581 4.003 0.000) 4.045 2.731 ( 5.841 4.841 0.000) 7.586 2.833 ( 13.854 7.206 0.000) 15.616 2.844 ( -0.485 0.784 0.000) 0.922 3.177 ( 3.818 5.953 0.000) 7.072 3.575 ( 2.087 6.527 0.000) 6.852 3.893 ( -8.911 8.367 0.000) 12.223 4.786 ( 2.277 7.601 0.000) 7.935 4.830 ( 0.644 4.561 0.000) 4.606 5.145 ( 4.899 5.199 0.000) 7.143 5.214 ( 1.131 3.474 0.000) 3.653 5.471 ( 3.205 1.379 0.000) 3.489 5.567 ( 0.548 -0.624 0.000) 0.830 5.676 ( 9.814 7.392 0.000) 12.287 5.887 ( 0.152 3.807 0.000) 3.810 9.173 ( 13.474 -17.732 0.000) 22.271 9.378 ( 12.797 -19.044 0.000) 22.944 9.853 ( -19.287 -18.163 0.000) 26.493 10.243 ( -25.992 -32.605 0.000) 41.698 14.873 ( 9.367 21.896 0.000) 23.815 15.035 ( 1.360 17.599 0.000) 17.652 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -0.666 3.642 0.000) 3.703 1.847 ( 0.666 3.642 0.000) 3.703 2.269 ( -1.821 4.843 0.000) 5.173 2.269 ( 1.821 4.843 0.000) 5.173 2.811 ( -2.611 2.307 0.000) 3.484 2.811 ( 2.611 2.307 0.000) 3.484 3.100 ( -10.028 5.898 0.000) 11.634 3.100 ( 10.028 5.898 0.000) 11.634 3.700 ( -8.964 8.562 0.000) 12.396 3.700 ( 8.964 8.562 0.000) 12.396 4.824 ( -1.177 6.084 0.000) 6.197 4.824 ( 1.177 6.084 0.000) 6.197 5.211 ( -1.473 4.902 0.000) 5.119 5.211 ( 1.473 4.902 0.000) 5.119 5.538 ( -2.791 0.402 0.000) 2.819 5.538 ( 2.791 0.402 0.000) 2.819 5.838 ( -5.123 4.632 0.000) 6.907 5.838 ( 5.123 4.632 0.000) 6.907 9.485 ( -16.266 -16.837 0.000) 23.411 9.485 ( 16.266 -16.837 0.000) 23.411 9.740 ( -21.633 -29.604 0.000) 36.666 9.740 ( 21.633 -29.604 0.000) 36.666 15.009 ( -3.860 20.183 0.000) 20.549 15.009 ( 3.860 20.183 0.000) 20.549 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.106 -0.106 0.000) 0.150 1.925 ( 1.007 1.007 0.000) 1.424 2.258 ( 3.377 3.377 0.000) 4.776 2.304 ( 3.251 3.251 0.000) 4.597 2.739 ( 4.604 4.604 0.000) 6.511 2.748 ( 13.625 13.625 0.000) 19.269 2.849 ( 1.534 1.534 0.000) 2.170 3.189 ( 8.889 8.889 0.000) 12.570 3.627 ( 2.324 2.324 0.000) 3.287 4.098 ( -1.805 -1.805 0.000) 2.553 4.862 ( 4.769 4.769 0.000) 6.745 4.881 ( 3.255 3.255 0.000) 4.603 5.133 ( 5.528 5.528 0.000) 7.817 5.190 ( 3.352 3.352 0.000) 4.741 5.451 ( 1.848 1.848 0.000) 2.613 5.558 ( 0.847 0.847 0.000) 1.198 5.664 ( 10.312 10.312 0.000) 14.584 5.934 ( 3.941 3.941 0.000) 5.573 8.758 ( -3.706 -3.706 0.000) 5.241 9.094 ( -2.540 -2.540 0.000) 3.592 9.860 ( -20.503 -20.503 0.000) 28.996 10.170 ( -28.627 -28.627 0.000) 40.484 15.010 ( 15.365 15.365 0.000) 21.729 15.204 ( 9.488 9.488 0.000) 13.418 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 0.473 1.292 0.000) 1.376 1.925 ( -0.576 2.575 0.000) 2.639 2.314 ( 2.123 3.350 0.000) 3.966 2.349 ( 0.955 2.156 0.000) 2.358 2.818 ( 3.010 3.558 0.000) 4.660 2.871 ( 0.446 1.615 0.000) 1.675 3.033 ( 13.161 11.416 0.000) 17.423 3.335 ( 2.910 9.069 0.000) 9.524 3.677 ( 4.178 3.022 0.000) 5.157 4.000 ( -7.071 1.788 0.000) 7.293 4.930 ( 1.949 5.906 0.000) 6.220 4.932 ( 1.661 4.797 0.000) 5.077 5.237 ( 3.962 3.517 0.000) 5.298 5.257 ( 2.557 1.320 0.000) 2.878 5.493 ( 2.219 0.943 0.000) 2.411 5.563 ( -0.411 0.056 0.000) 0.415 5.858 ( 7.782 9.171 0.000) 12.028 5.991 ( 1.240 5.594 0.000) 5.729 8.813 ( 8.704 -13.543 0.000) 16.099 9.097 ( 3.167 -10.277 0.000) 10.754 9.458 ( -17.898 -18.980 0.000) 26.088 9.619 ( -23.801 -27.063 0.000) 36.040 15.256 ( 8.419 14.897 0.000) 17.112 15.344 ( 3.896 11.961 0.000) 12.579 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -0.716 2.403 0.000) 2.507 1.910 ( 0.716 2.403 0.000) 2.507 2.347 ( -0.962 2.616 0.000) 2.788 2.347 ( 0.962 2.616 0.000) 2.788 2.863 ( -1.291 2.483 0.000) 2.798 2.863 ( 1.291 2.483 0.000) 2.798 3.266 ( -8.448 9.811 0.000) 12.947 3.266 ( 8.448 9.811 0.000) 12.947 3.827 ( -8.940 3.329 0.000) 9.540 3.827 ( 8.940 3.329 0.000) 9.540 4.949 ( -0.000 5.683 0.000) 5.683 4.949 ( 0.000 5.683 0.000) 5.683 5.283 ( -0.344 2.039 0.000) 2.068 5.283 ( 0.344 2.039 0.000) 2.068 5.538 ( -1.898 -0.008 0.000) 1.898 5.538 ( 1.898 -0.008 0.000) 1.898 5.973 ( -3.190 7.445 0.000) 8.100 5.973 ( 3.190 7.445 0.000) 8.100 9.094 ( -17.136 -19.152 0.000) 25.699 9.094 ( 17.136 -19.152 0.000) 25.699 9.243 ( -11.635 -18.538 0.000) 21.887 9.243 ( 11.635 -18.538 0.000) 21.887 15.364 ( -2.033 13.781 0.000) 13.930 15.364 ( 2.033 13.781 0.000) 13.930 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 1.276 1.276 0.000) 1.804 1.953 ( 0.346 0.346 0.000) 0.490 2.364 ( 1.547 1.547 0.000) 2.188 2.379 ( 0.781 0.781 0.000) 1.105 2.878 ( 2.153 2.153 0.000) 3.045 2.901 ( 0.977 0.977 0.000) 1.381 3.280 ( 11.643 11.643 0.000) 16.466 3.516 ( 6.048 6.048 0.000) 8.553 3.711 ( 1.916 1.916 0.000) 2.710 3.970 ( -4.441 -4.441 0.000) 6.281 5.013 ( 2.805 2.805 0.000) 3.967 5.021 ( 2.726 2.726 0.000) 3.855 5.287 ( 1.547 1.547 0.000) 2.187 5.293 ( 1.838 1.838 0.000) 2.599 5.515 ( 1.194 1.194 0.000) 1.688 5.559 ( -0.532 -0.532 0.000) 0.752 6.026 ( 6.460 6.460 0.000) 9.136 6.090 ( 3.294 3.294 0.000) 4.658 8.664 ( -0.574 -0.574 0.000) 0.812 8.938 ( -4.561 -4.561 0.000) 6.450 9.109 ( -14.216 -14.216 0.000) 20.104 9.126 ( -19.680 -19.680 0.000) 27.832 15.491 ( 7.706 7.706 0.000) 10.898 15.528 ( 5.699 5.699 0.000) 8.059 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.787 1.151 0.000) 1.394 1.947 ( 0.787 1.151 0.000) 1.394 2.383 ( -0.359 0.979 0.000) 1.043 2.383 ( 0.359 0.979 0.000) 1.043 2.906 ( -0.529 1.521 0.000) 1.610 2.906 ( 0.529 1.521 0.000) 1.610 3.486 ( -7.362 10.666 0.000) 12.960 3.486 ( 7.362 10.666 0.000) 12.960 3.834 ( -7.962 -2.602 0.000) 8.376 3.834 ( 7.962 -2.602 0.000) 8.376 5.045 ( -0.264 3.248 0.000) 3.259 5.045 ( 0.264 3.248 0.000) 3.259 5.310 ( -0.284 0.865 0.000) 0.910 5.310 ( 0.284 0.865 0.000) 0.910 5.541 ( -1.180 0.144 0.000) 1.189 5.541 ( 1.180 0.144 0.000) 1.189 6.111 ( -1.529 5.116 0.000) 5.340 6.111 ( 1.529 5.116 0.000) 5.340 8.784 ( -11.659 -9.691 0.000) 15.160 8.784 ( 11.659 -9.691 0.000) 15.161 8.928 ( -4.025 -11.672 0.000) 12.347 8.928 ( 4.025 -11.672 0.000) 12.347 15.579 ( -0.843 6.894 0.000) 6.946 15.579 ( 0.843 6.894 0.000) 6.946 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 8.690 ( 0.000 0.000 0.000) 0.000 8.690 ( 0.000 0.000 0.000) 0.000 8.795 ( 0.000 0.000 0.000) 0.000 8.795 ( 0.000 0.000 0.000) 0.000 15.650 ( 0.000 0.000 0.000) 0.000 15.650 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 18.601) 18.601 0.386 ( -0.000 -0.000 18.601) 18.601 0.731 ( -0.000 -0.000 37.218) 37.218 1.565 ( 0.000 0.000 -1.092) 1.092 1.565 ( 0.000 0.000 -1.092) 1.092 2.113 ( 0.000 0.000 -1.255) 1.255 2.113 ( -0.000 -0.000 -1.255) 1.255 2.947 ( 0.000 0.000 -13.033) 13.033 3.343 ( 0.000 0.000 0.525) 0.525 3.649 ( 0.000 0.000 -1.873) 1.873 3.649 ( 0.000 0.000 -1.873) 1.873 3.987 ( 0.000 0.000 1.711) 1.711 3.987 ( 0.000 0.000 1.711) 1.711 5.075 ( 0.000 0.000 -4.001) 4.001 5.182 ( -0.000 0.000 -0.213) 0.213 5.182 ( 0.000 0.000 -0.213) 0.213 5.314 ( 0.000 0.000 7.014) 7.014 6.025 ( 0.000 0.000 -1.011) 1.011 9.206 ( -0.000 0.000 -1.172) 1.172 9.356 ( 0.000 0.000 0.795) 0.795 9.356 ( 0.000 0.000 0.795) 0.795 13.167 ( -0.000 0.000 -0.130) 0.130 13.167 ( 0.000 0.000 -0.130) 0.130 16.083 ( 0.000 0.000 0.092) 0.092 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 14.901 0.000 13.467) 20.085 0.646 ( 18.990 0.000 10.832) 21.862 1.198 ( 36.042 0.000 15.516) 39.240 1.568 ( 0.292 0.000 -1.049) 1.089 1.708 ( 11.800 0.000 -1.312) 11.873 2.145 ( 3.180 0.000 -1.385) 3.468 2.197 ( 5.358 0.000 -1.218) 5.495 2.678 ( -11.133 0.000 -1.323) 11.211 3.294 ( -3.387 0.000 -0.641) 3.447 3.641 ( -0.822 0.000 -1.426) 1.646 3.820 ( 15.181 0.000 -2.625) 15.406 4.005 ( 1.752 0.000 1.318) 2.192 4.343 ( 17.016 0.000 -11.479) 20.526 4.842 ( -9.246 0.000 2.624) 9.611 5.163 ( -1.830 0.000 -0.186) 1.840 5.236 ( 3.134 0.000 0.586) 3.189 5.344 ( 3.108 0.000 7.148) 7.795 5.902 ( -8.111 0.000 -2.784) 8.575 9.192 ( -1.117 0.000 -0.767) 1.355 9.428 ( 6.917 0.000 0.676) 6.950 10.770 ( 72.542 0.000 -44.357) 85.029 13.091 ( -11.870 0.000 3.816) 12.468 13.111 ( -5.438 0.000 -0.121) 5.439 14.643 ( -66.365 0.000 56.577) 87.208 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 21.121 0.000 2.786) 21.304 1.032 ( 16.786 0.000 6.081) 17.854 1.577 ( 0.519 0.000 -0.915) 1.052 1.900 ( 22.633 0.000 6.395) 23.519 1.939 ( 11.752 0.000 -9.233) 14.945 2.252 ( 7.231 0.000 -1.609) 7.408 2.370 ( 11.626 0.000 1.018) 11.670 2.556 ( 1.346 0.000 3.775) 4.008 3.210 ( -4.573 0.000 -0.736) 4.632 3.612 ( -2.063 0.000 -0.490) 2.120 4.061 ( 3.664 0.000 0.521) 3.701 4.214 ( 21.061 0.000 -4.415) 21.519 4.607 ( 9.001 0.000 -3.032) 9.498 4.769 ( 1.877 0.000 -1.717) 2.544 5.107 ( -3.581 0.000 -0.117) 3.583 5.320 ( 4.773 0.000 -0.902) 4.858 5.430 ( 4.601 0.000 4.968) 6.772 5.718 ( -8.560 0.000 -0.004) 8.560 9.175 ( 0.001 0.000 0.238) 0.238 9.640 ( 13.299 0.000 0.377) 13.305 11.778 ( 22.440 0.000 -14.910) 26.942 12.610 ( -21.175 0.000 9.793) 23.330 12.943 ( -10.644 0.000 -0.104) 10.644 14.022 ( -5.104 0.000 15.401) 16.225 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 10.404 0.000 3.516) 10.982 1.454 ( 23.633 0.000 -3.437) 23.882 1.589 ( 0.589 0.000 -0.694) 0.910 1.982 ( 0.240 0.000 -7.132) 7.136 2.291 ( 9.844 0.000 1.768) 10.002 2.431 ( 0.823 0.000 1.886) 2.058 2.445 ( 11.190 0.000 -1.582) 11.302 2.920 ( 22.512 0.000 3.032) 22.715 3.111 ( -4.670 0.000 -0.436) 4.690 3.554 ( -3.596 0.000 0.218) 3.602 4.156 ( 5.421 0.000 -0.044) 5.421 4.592 ( 12.215 0.000 -5.472) 13.385 4.762 ( 7.556 0.000 -1.711) 7.748 4.911 ( 12.055 0.000 1.542) 12.153 5.016 ( -5.161 0.000 -0.034) 5.162 5.394 ( 0.485 0.000 -3.668) 3.700 5.498 ( 2.400 0.000 3.732) 4.437 5.641 ( 2.995 0.000 4.233) 5.186 9.214 ( 4.210 0.000 0.867) 4.298 9.973 ( 18.582 0.000 0.034) 18.582 11.531 ( -28.841 0.000 7.558) 29.815 12.672 ( -15.380 0.000 -0.106) 15.380 12.760 ( 21.639 0.000 -7.450) 22.885 14.032 ( 2.188 0.000 1.951) 2.932 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.339 0.000 1.690) 5.600 1.599 ( 0.392 0.000 -0.431) 0.582 1.925 ( 17.269 0.000 -7.805) 18.951 1.997 ( 4.713 0.000 -3.887) 6.109 2.335 ( -0.317 0.000 7.879) 7.885 2.550 ( 7.180 0.000 -0.525) 7.200 2.697 ( 12.522 0.000 -1.285) 12.588 2.993 ( -5.446 0.000 0.273) 5.453 3.268 ( 7.953 0.000 -3.586) 8.724 3.462 ( -5.275 0.000 0.401) 5.290 4.283 ( 6.741 0.000 -0.197) 6.744 4.761 ( 6.568 0.000 -1.679) 6.780 4.876 ( 3.776 0.000 -0.274) 3.786 4.894 ( -6.464 0.000 0.032) 6.464 5.222 ( 12.814 0.000 -1.764) 12.935 5.412 ( 5.282 0.000 2.961) 6.055 5.558 ( 2.195 0.000 1.707) 2.780 5.757 ( 6.210 0.000 1.361) 6.358 9.364 ( 10.414 0.000 0.311) 10.419 10.401 ( 22.270 0.000 -0.223) 22.271 10.951 ( -25.913 0.000 1.008) 25.933 12.309 ( -19.389 0.000 -0.149) 19.389 13.188 ( 18.601 0.000 -3.290) 18.889 14.047 ( -1.352 0.000 -0.667) 1.508 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 2.572 0.000 0.556) 2.631 1.602 ( -0.154 0.000 -0.207) 0.258 2.013 ( 2.826 0.000 -1.762) 3.330 2.157 ( -1.249 0.000 3.377) 3.600 2.514 ( 17.114 0.000 -1.787) 17.207 2.693 ( 7.695 0.000 -1.364) 7.815 2.876 ( -5.741 0.000 0.214) 5.745 2.948 ( 11.359 0.000 -0.866) 11.392 3.251 ( -8.612 0.000 -6.564) 10.828 3.333 ( -7.152 0.000 0.139) 7.154 4.432 ( 7.532 0.000 -0.114) 7.533 4.750 ( -7.365 0.000 0.052) 7.365 4.888 ( 5.219 0.000 0.055) 5.219 4.943 ( 2.487 0.000 1.194) 2.758 5.368 ( 4.789 0.000 -0.192) 4.793 5.539 ( -0.893 0.000 4.866) 4.947 5.658 ( 10.686 0.000 -1.538) 10.796 5.853 ( 2.304 0.000 -0.396) 2.338 9.643 ( 16.143 0.000 -1.358) 16.200 10.454 ( -22.221 0.000 -2.583) 22.370 10.885 ( 24.091 0.000 -0.333) 24.093 11.873 ( -22.386 0.000 -0.230) 22.387 13.529 ( 14.412 0.000 -1.212) 14.462 13.967 ( -6.318 0.000 -0.790) 6.367 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -1.076 0.000 0.026) 1.077 1.590 ( 1.076 0.000 0.026) 1.077 2.087 ( -4.027 0.000 2.791) 4.900 2.087 ( 4.027 0.000 2.791) 4.900 2.752 ( -6.545 0.000 -0.162) 6.547 2.752 ( 6.545 0.000 -0.162) 6.547 2.971 ( -16.676 0.000 -6.258) 17.811 2.971 ( 16.676 0.000 -6.258) 17.811 3.163 ( -9.266 0.000 -0.354) 9.273 3.163 ( 9.266 0.000 -0.354) 9.273 4.592 ( -7.744 0.000 0.001) 7.744 4.592 ( 7.744 0.000 0.001) 7.744 4.959 ( -1.329 0.000 0.687) 1.496 4.959 ( 1.329 0.000 0.687) 1.496 5.470 ( -4.726 0.000 2.393) 5.297 5.470 ( 4.726 0.000 2.393) 5.297 5.830 ( -4.831 0.000 -1.038) 4.942 5.830 ( 4.831 0.000 -1.038) 4.942 10.019 ( -19.729 0.000 -2.902) 19.941 10.019 ( 19.729 0.000 -2.902) 19.941 11.388 ( -24.057 0.000 -0.314) 24.059 11.388 ( 24.057 0.000 -0.314) 24.059 13.789 ( -10.632 0.000 -0.630) 10.651 13.789 ( 10.632 0.000 -0.630) 10.651 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 11.328 11.328 6.556) 17.310 0.929 ( 17.575 17.575 5.894) 25.545 1.429 ( 20.469 20.469 10.299) 30.725 1.688 ( 4.905 4.905 0.548) 6.959 1.735 ( 7.297 7.297 -2.151) 10.542 2.190 ( 3.679 3.679 -0.411) 5.219 2.248 ( 5.327 5.327 -1.098) 7.613 2.593 ( -5.561 -5.561 -0.519) 7.882 3.189 ( -5.532 -5.532 1.201) 7.916 3.779 ( 5.342 5.342 -2.633) 8.001 3.841 ( 8.748 8.748 -1.478) 12.459 4.148 ( 6.213 6.213 1.711) 8.951 4.433 ( 8.826 8.826 -11.869) 17.223 4.771 ( -4.003 -4.003 0.978) 5.745 5.182 ( 0.036 0.036 -0.525) 0.527 5.249 ( 1.945 1.945 0.502) 2.796 5.366 ( 2.448 2.448 6.608) 7.460 5.832 ( -6.143 -6.143 -2.300) 8.987 9.171 ( -1.275 -1.275 -1.309) 2.228 9.319 ( -1.950 -1.950 1.806) 3.296 11.431 ( 41.838 41.838 -33.987) 68.234 12.960 ( -9.991 -9.991 -0.248) 14.131 13.008 ( -14.918 -14.918 11.780) 24.163 14.253 ( -19.728 -19.728 37.818) 46.996 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 18.994 6.655 -1.761) 20.203 1.258 ( 13.722 16.780 4.681) 22.176 1.699 ( 1.055 10.063 -1.734) 10.266 1.877 ( 13.520 -1.785 4.710) 14.428 1.970 ( 13.577 3.077 -6.774) 15.482 2.301 ( 7.228 4.051 0.251) 8.289 2.383 ( 2.658 -1.133 -2.444) 3.785 2.601 ( 12.754 7.601 7.046) 16.434 3.103 ( -3.242 -7.124 0.744) 7.862 3.765 ( -2.391 13.096 -0.916) 13.344 4.188 ( 11.681 4.250 -2.126) 12.611 4.248 ( 11.945 7.864 -0.480) 14.310 4.621 ( 7.017 1.341 -2.347) 7.520 4.753 ( 3.461 -0.669 -3.590) 5.032 5.147 ( -2.923 3.091 -0.404) 4.273 5.322 ( 4.490 0.235 -1.017) 4.610 5.435 ( 3.322 0.414 3.896) 5.137 5.686 ( -6.386 -2.599 1.052) 6.975 9.157 ( -0.020 -1.536 0.051) 1.537 9.408 ( 9.722 -15.469 0.954) 18.295 11.935 ( -6.068 2.651 2.058) 6.934 12.668 ( -1.183 4.754 -3.382) 5.953 12.763 ( -7.716 -8.767 0.725) 11.701 14.114 ( 2.237 8.037 9.200) 12.419 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 12.924 6.389 -2.853) 14.697 1.526 ( 14.879 8.692 0.450) 17.238 1.724 ( 2.500 10.715 -0.273) 11.006 1.981 ( 1.250 -0.174 -5.881) 6.014 2.271 ( 10.307 -1.234 0.165) 10.382 2.385 ( 2.096 -3.048 1.189) 3.886 2.493 ( 10.697 3.518 0.703) 11.283 3.001 ( 15.664 5.811 3.121) 16.996 3.045 ( 1.151 -3.202 0.162) 3.407 3.696 ( -4.241 12.377 0.398) 13.089 4.275 ( 3.692 9.706 -0.142) 10.386 4.603 ( 11.689 1.265 -4.147) 12.467 4.751 ( 7.630 -0.646 -2.233) 7.976 4.910 ( 11.576 0.012 1.625) 11.690 5.073 ( -3.800 4.735 -0.233) 6.076 5.390 ( 0.128 -0.428 -2.880) 2.914 5.479 ( 2.891 -1.538 2.547) 4.149 5.653 ( 3.452 1.203 3.757) 5.242 9.189 ( 3.719 -2.196 0.894) 4.410 9.691 ( 16.973 -22.144 0.179) 27.901 11.441 ( -29.170 -9.051 7.175) 31.373 12.426 ( -16.747 -20.684 -0.255) 26.615 13.073 ( 21.653 25.772 -6.918) 34.364 14.197 ( 3.962 13.432 1.344) 14.069 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 4.158 6.247 0.716) 7.538 1.686 ( 0.648 7.497 -0.721) 7.559 1.980 ( 15.056 5.147 -6.170) 17.065 2.002 ( 4.237 0.667 -3.779) 5.716 2.330 ( 1.608 -0.044 7.546) 7.716 2.541 ( 8.174 -0.372 -1.393) 8.300 2.739 ( 12.526 3.407 -0.421) 12.988 2.960 ( -3.985 -2.518 0.225) 4.719 3.301 ( 6.293 3.446 -2.845) 7.718 3.591 ( -5.845 11.197 0.994) 12.670 4.368 ( 5.204 7.406 -0.251) 9.055 4.743 ( 4.021 -0.963 -0.260) 4.143 4.869 ( 3.645 1.228 -1.555) 4.148 4.985 ( -2.809 5.947 -0.289) 6.583 5.231 ( 13.561 0.916 -1.056) 13.633 5.407 ( 4.847 -0.421 3.021) 5.727 5.551 ( 2.649 -0.501 0.990) 2.872 5.759 ( 5.513 0.347 0.967) 5.608 9.327 ( 9.704 -3.490 0.357) 10.319 10.094 ( 21.427 -25.388 -0.127) 33.222 10.870 ( -25.416 -7.799 0.754) 26.597 12.036 ( -20.666 -23.469 -0.380) 31.274 13.485 ( 17.658 24.830 -3.048) 30.620 14.242 ( -0.004 16.127 -0.355) 16.130 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 2.359 5.022 0.703) 5.593 1.678 ( -0.964 6.442 -0.125) 6.515 2.038 ( 2.765 2.343 -1.400) 3.885 2.161 ( -0.677 0.791 3.081) 3.252 2.540 ( 16.423 2.519 -1.510) 16.683 2.693 ( 7.769 0.282 -1.528) 7.923 2.863 ( -4.550 -1.029 0.191) 4.669 2.992 ( 10.044 3.481 -1.077) 10.684 3.276 ( -6.824 3.449 -5.351) 9.332 3.450 ( -7.923 9.830 0.688) 12.644 4.489 ( 6.362 5.152 -0.097) 8.187 4.743 ( -4.091 -0.042 0.445) 4.115 4.941 ( 3.595 4.020 -0.235) 5.398 4.980 ( 1.554 3.846 0.533) 4.182 5.385 ( 4.785 1.585 -0.176) 5.044 5.546 ( -0.363 0.693 4.166) 4.239 5.644 ( 10.552 -1.237 -0.953) 10.667 5.844 ( 1.942 -0.714 -0.593) 2.152 9.591 ( 15.444 -4.946 -1.179) 16.260 10.381 ( -21.778 -7.046 -2.375) 23.013 10.568 ( 23.815 -26.851 -0.241) 35.891 11.576 ( -23.413 -25.608 -0.419) 34.700 13.806 ( 13.341 23.215 -1.174) 26.801 14.191 ( -4.915 18.661 -0.471) 19.303 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -1.561 5.237 0.330) 5.475 1.652 ( 1.561 5.237 0.330) 5.475 2.106 ( -3.497 1.973 2.518) 4.740 2.106 ( 3.497 1.973 2.518) 4.740 2.756 ( -5.852 0.442 -0.030) 5.869 2.756 ( 5.852 0.442 -0.030) 5.869 2.959 ( -14.268 -0.259 -5.484) 15.288 2.959 ( 14.268 -0.259 -5.484) 15.288 3.271 ( -8.394 9.102 -0.306) 12.386 3.271 ( 8.394 9.102 -0.306) 12.386 4.625 ( -6.486 3.046 0.127) 7.167 4.625 ( 6.486 3.046 0.127) 7.167 4.993 ( -0.943 3.247 0.280) 3.393 4.993 ( 0.943 3.247 0.280) 3.393 5.485 ( -4.469 1.313 2.036) 5.084 5.485 ( 4.469 1.313 2.036) 5.084 5.816 ( -4.912 -1.153 -0.834) 5.114 5.816 ( 4.912 -1.153 -0.834) 5.114 9.954 ( -19.215 -6.173 -2.583) 20.347 9.954 ( 19.215 -6.173 -2.583) 20.347 11.074 ( -24.566 -26.896 -0.355) 36.428 11.074 ( 24.566 -26.896 -0.355) 36.428 14.042 ( -9.328 21.127 -0.504) 23.100 14.042 ( 9.328 21.127 -0.504) 23.100 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 14.533 14.533 -6.531) 21.565 1.613 ( 14.539 14.539 2.379) 20.698 1.842 ( 1.439 1.439 -0.922) 2.234 1.904 ( 5.617 5.617 0.462) 7.957 2.085 ( 8.841 8.841 -4.490) 13.285 2.322 ( -3.106 -3.106 -0.125) 4.394 2.414 ( 6.954 6.954 1.764) 9.992 2.878 ( 16.802 16.802 6.121) 24.538 2.990 ( -3.456 -3.456 1.234) 5.041 4.006 ( 4.754 4.754 -1.435) 6.874 4.294 ( 11.023 11.023 -2.718) 15.824 4.451 ( 9.265 9.265 4.065) 13.718 4.657 ( 2.084 2.084 -0.067) 2.948 4.781 ( 3.830 3.830 -5.949) 8.045 5.196 ( 0.866 0.866 -1.199) 1.714 5.344 ( 2.372 2.372 -1.360) 3.619 5.433 ( -0.898 -0.898 1.245) 1.779 5.649 ( 0.090 0.090 3.216) 3.219 9.127 ( -1.048 -1.048 0.748) 1.660 9.192 ( -3.705 -3.705 0.920) 5.320 11.686 ( -22.276 -22.276 10.524) 33.215 12.341 ( -19.679 -19.679 -0.422) 27.834 13.155 ( 25.877 25.877 -8.999) 37.686 14.312 ( 10.059 10.059 2.986) 14.535 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 13.248 9.872 -8.287) 18.484 1.764 ( 3.753 11.287 2.281) 12.111 1.945 ( 4.653 7.176 -2.659) 8.957 1.990 ( 4.603 3.708 -0.495) 5.931 2.264 ( 4.025 0.528 2.437) 4.735 2.342 ( 8.861 0.371 -1.932) 9.077 2.590 ( 9.924 5.887 2.298) 11.765 2.945 ( -1.296 -2.832 0.528) 3.159 3.218 ( 14.153 11.198 2.660) 18.243 3.984 ( -4.343 12.825 0.588) 13.554 4.478 ( 4.542 8.484 -0.388) 9.632 4.669 ( 6.226 5.344 0.108) 8.206 4.760 ( 10.520 2.655 -2.704) 11.182 4.912 ( 10.207 0.229 1.586) 10.332 5.184 ( -1.223 5.494 -1.141) 5.743 5.376 ( -0.218 -0.688 -1.000) 1.233 5.455 ( 4.252 -0.264 -0.059) 4.261 5.696 ( 3.763 2.953 2.409) 5.356 9.124 ( 1.759 -5.001 1.962) 5.653 9.259 ( 8.922 -15.368 -0.471) 17.776 11.160 ( -26.317 -17.480 4.583) 31.924 11.917 ( -21.334 -26.688 -0.411) 34.169 13.662 ( 22.044 28.315 -5.132) 36.249 14.501 ( 7.587 14.586 0.686) 16.456 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 2.023 7.559 -1.379) 7.946 1.843 ( 0.492 5.595 -0.999) 5.705 2.044 ( 3.821 4.285 -1.983) 6.073 2.117 ( 8.891 7.082 -2.718) 11.687 2.358 ( 7.674 3.477 5.477) 10.048 2.551 ( 8.976 1.621 -2.362) 9.422 2.810 ( 9.369 2.577 1.294) 9.803 2.931 ( 1.091 1.026 -0.330) 1.533 3.409 ( 3.577 6.435 -1.424) 7.499 3.862 ( -7.180 13.224 1.745) 15.148 4.550 ( 3.298 9.310 -0.015) 9.877 4.746 ( 2.560 1.576 0.641) 3.074 4.921 ( 5.889 3.650 -1.824) 7.164 5.104 ( 0.606 4.402 -0.327) 4.456 5.274 ( 12.973 4.065 -0.199) 13.596 5.402 ( 4.184 0.218 2.080) 4.677 5.543 ( 3.248 -0.169 -0.110) 3.254 5.781 ( 3.993 2.078 0.349) 4.515 9.220 ( 7.627 -7.257 0.712) 10.552 9.530 ( 16.607 -25.210 -0.131) 30.189 10.634 ( -23.966 -14.603 0.117) 28.064 11.449 ( -23.747 -31.156 -0.508) 39.178 14.062 ( 16.494 28.161 -2.470) 32.729 14.614 ( 3.090 18.123 0.130) 18.385 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.614 5.951 0.787) 6.216 1.815 ( -2.188 5.402 0.356) 5.839 2.111 ( 3.205 4.829 0.008) 5.796 2.208 ( 0.168 3.687 1.485) 3.978 2.621 ( 13.481 5.174 -0.565) 14.451 2.715 ( 8.765 2.135 -1.997) 9.240 2.846 ( -2.346 -0.376 0.313) 2.396 3.068 ( 5.789 3.884 -1.416) 7.114 3.400 ( -1.446 7.824 -2.560) 8.359 3.690 ( -9.230 12.111 1.389) 15.291 4.627 ( 4.082 7.668 0.101) 8.688 4.765 ( -1.007 2.351 0.778) 2.673 5.031 ( 4.301 4.799 -0.345) 6.454 5.095 ( -0.238 6.298 -0.856) 6.361 5.429 ( 4.515 2.383 -0.117) 5.107 5.569 ( -0.292 1.233 1.576) 2.022 5.619 ( 11.403 -0.438 0.903) 11.448 5.839 ( 0.904 0.667 -0.621) 1.283 9.441 ( 13.474 -9.519 -0.699) 16.512 9.931 ( 21.633 -31.371 -0.096) 38.107 10.169 ( -20.831 -13.209 -1.727) 24.726 10.937 ( -25.244 -33.662 -0.490) 42.079 14.350 ( 11.381 26.819 -1.030) 29.152 14.626 ( -1.882 21.459 0.012) 21.542 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -2.023 5.364 1.075) 5.832 1.770 ( 2.023 5.364 1.075) 5.832 2.175 ( -2.693 4.588 1.563) 5.545 2.175 ( 2.693 4.588 1.563) 5.545 2.773 ( -4.257 1.253 0.051) 4.438 2.773 ( 4.257 1.253 0.051) 4.438 2.983 ( -12.133 2.840 -3.745) 13.012 2.983 ( 12.133 2.840 -3.745) 13.012 3.492 ( -9.017 11.216 0.152) 14.391 3.492 ( 9.017 11.216 0.152) 14.391 4.712 ( -3.725 5.141 0.440) 6.365 4.712 ( 3.725 5.141 0.440) 6.365 5.087 ( -1.128 5.458 -0.598) 5.606 5.087 ( 1.128 5.458 -0.598) 5.606 5.519 ( -3.845 1.748 1.089) 4.362 5.519 ( 3.845 1.748 1.089) 4.362 5.797 ( -5.233 -0.077 -0.186) 5.237 5.797 ( 5.233 -0.077 -0.186) 5.237 9.768 ( -17.726 -11.628 -1.750) 21.272 9.768 ( 17.726 -11.628 -1.750) 21.272 10.415 ( -24.628 -34.008 -0.281) 41.990 10.415 ( 24.628 -34.008 -0.281) 41.990 14.537 ( -6.662 24.489 -0.283) 25.381 14.537 ( 6.662 24.489 -0.283) 25.381 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 7.653 7.653 -7.741) 13.306 1.873 ( 0.995 0.995 -1.415) 1.996 2.089 ( 8.184 8.184 1.879) 11.726 2.107 ( 4.383 4.383 -0.236) 6.204 2.303 ( 5.019 5.019 5.102) 8.741 2.442 ( 8.057 8.057 -4.216) 12.150 2.731 ( 7.096 7.096 3.096) 10.502 2.927 ( 1.193 1.193 -0.263) 1.707 3.431 ( 8.330 8.330 1.063) 11.828 4.138 ( 1.445 1.445 1.643) 2.622 4.631 ( 6.436 6.436 -0.592) 9.121 4.751 ( 2.794 2.794 -0.175) 3.955 4.927 ( 3.608 3.608 -0.450) 5.123 4.939 ( 11.165 11.165 2.942) 16.061 5.288 ( 4.606 4.606 -2.121) 6.850 5.376 ( 0.865 0.865 -0.552) 1.342 5.480 ( 2.676 2.676 -0.623) 3.835 5.770 ( 3.951 3.951 1.005) 5.677 8.964 ( -5.342 -5.342 2.083) 7.837 9.143 ( -0.144 -0.144 -0.684) 0.713 10.742 ( -22.021 -22.021 1.479) 31.177 11.355 ( -27.134 -27.134 -0.363) 38.375 14.196 ( 22.690 22.690 -3.184) 32.245 14.773 ( 11.259 11.259 0.499) 15.930 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 0.449 4.717 -2.131) 5.195 1.900 ( 0.576 1.294 -0.461) 1.490 2.168 ( 2.765 6.057 0.151) 6.661 2.236 ( 4.992 4.379 0.588) 6.667 2.500 ( 12.866 10.059 1.777) 16.427 2.616 ( 7.830 4.485 -2.506) 9.365 2.837 ( 2.359 0.842 1.604) 2.974 3.022 ( 8.063 6.954 -0.003) 10.647 3.539 ( 2.065 5.449 -0.807) 5.883 4.077 ( -6.287 6.434 2.190) 9.258 4.732 ( 3.450 7.900 0.198) 8.623 4.806 ( 2.315 3.746 0.481) 4.429 5.016 ( 5.934 5.248 -0.817) 7.964 5.155 ( 5.822 1.657 1.374) 6.207 5.402 ( 3.715 4.258 -1.300) 5.799 5.437 ( 8.825 6.397 0.114) 10.901 5.548 ( 3.335 0.728 -0.219) 3.420 5.848 ( 3.204 4.124 0.179) 5.225 8.969 ( 5.535 -14.866 0.863) 15.887 9.196 ( 5.456 -7.494 -0.054) 9.270 10.277 ( -22.058 -19.279 -0.307) 29.297 10.793 ( -26.969 -31.237 -0.296) 41.270 14.598 ( 16.004 22.837 -1.767) 27.943 14.959 ( 6.461 14.647 0.491) 16.017 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.667 4.373 0.321) 4.435 1.888 ( -1.226 2.295 1.272) 2.897 2.226 ( 2.771 5.518 0.508) 6.196 2.293 ( 0.649 3.880 0.596) 3.979 2.729 ( 5.707 4.368 -0.295) 7.193 2.807 ( 10.857 6.662 -1.729) 12.855 2.858 ( 2.216 2.298 0.621) 3.252 3.171 ( 3.074 6.414 -0.534) 7.133 3.562 ( 2.588 6.973 -1.082) 7.516 3.908 ( -9.516 8.032 1.327) 12.523 4.791 ( 2.440 7.764 0.448) 8.151 4.839 ( 0.683 4.563 0.844) 4.690 5.136 ( 4.794 5.017 -0.850) 6.991 5.208 ( 0.634 4.032 -0.612) 4.127 5.470 ( 3.575 1.412 -0.048) 3.844 5.571 ( 0.612 -0.362 0.321) 0.780 5.681 ( 9.910 6.252 0.459) 11.727 5.887 ( 0.203 4.095 -0.001) 4.100 9.170 ( 12.996 -17.679 -0.318) 21.944 9.382 ( 12.893 -18.630 0.381) 22.659 9.845 ( -19.351 -17.634 -0.809) 26.193 10.241 ( -25.884 -32.383 -0.192) 41.457 14.865 ( 9.797 22.048 -0.776) 24.139 15.039 ( 1.218 17.720 0.348) 17.765 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -1.169 3.563 1.358) 3.988 1.862 ( 1.169 3.563 1.358) 3.988 2.277 ( -1.861 4.628 0.702) 5.037 2.277 ( 1.861 4.628 0.702) 5.037 2.810 ( -2.639 2.214 -0.131) 3.447 2.810 ( 2.639 2.214 -0.131) 3.447 3.084 ( -10.099 6.901 -1.502) 12.324 3.084 ( 10.099 6.901 -1.502) 12.324 3.702 ( -9.596 8.364 0.152) 12.730 3.702 ( 9.596 8.364 0.152) 12.730 4.832 ( -1.322 6.215 0.750) 6.399 4.832 ( 1.322 6.215 0.750) 6.399 5.200 ( -1.483 4.968 -1.015) 5.283 5.200 ( 1.483 4.968 -1.015) 5.283 5.542 ( -2.876 0.319 0.370) 2.917 5.542 ( 2.876 0.319 0.370) 2.917 5.841 ( -4.958 4.561 0.257) 6.741 5.841 ( 4.958 4.561 0.257) 6.741 9.476 ( -16.205 -16.436 -0.804) 23.095 9.476 ( 16.205 -16.436 -0.804) 23.095 9.742 ( -21.390 -29.206 0.180) 36.202 9.742 ( 21.390 -29.206 0.180) 36.202 15.009 ( -4.151 20.281 -0.073) 20.702 15.009 ( 4.151 20.281 -0.073) 20.702 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 1.079 1.079 -0.527) 1.614 1.929 ( 1.001 1.001 0.100) 1.419 2.264 ( 3.361 3.361 0.509) 4.781 2.315 ( 3.148 3.148 1.085) 4.582 2.720 ( 5.131 5.131 -1.715) 7.456 2.751 ( 13.323 13.323 0.338) 18.845 2.858 ( 1.113 1.113 0.806) 1.768 3.193 ( 8.836 8.836 0.357) 12.501 3.619 ( 2.307 2.307 -0.792) 3.358 4.115 ( -2.380 -2.380 1.635) 3.742 4.869 ( 4.958 4.958 0.649) 7.042 4.883 ( 3.419 3.419 0.189) 4.839 5.127 ( 5.320 5.320 -0.613) 7.548 5.207 ( 3.166 3.166 1.587) 4.751 5.447 ( 1.990 1.990 -0.329) 2.834 5.562 ( 1.010 1.010 0.385) 1.479 5.646 ( 10.454 10.454 -1.756) 14.888 5.937 ( 3.987 3.987 0.306) 5.647 8.761 ( -3.988 -3.988 0.208) 5.644 9.101 ( -2.214 -2.214 0.699) 3.208 9.859 ( -20.265 -20.265 -0.113) 28.660 10.170 ( -28.527 -28.527 -0.038) 40.344 14.999 ( 15.702 15.702 -1.086) 22.233 15.211 ( 9.485 9.485 0.624) 13.428 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.874 1.786 0.635) 2.087 1.934 ( -0.352 1.946 0.739) 2.111 2.320 ( 2.149 3.394 0.547) 4.055 2.357 ( 0.835 2.287 0.791) 2.560 2.810 ( 3.428 3.587 -0.752) 5.018 2.873 ( 0.226 1.718 0.150) 1.740 3.033 ( 12.997 11.601 -0.052) 17.421 3.335 ( 2.644 9.045 -0.045) 9.424 3.669 ( 4.299 3.117 -0.704) 5.357 4.004 ( -7.661 1.177 0.398) 7.761 4.936 ( 2.033 5.593 0.655) 5.987 4.942 ( 1.895 5.256 0.912) 5.661 5.229 ( 4.066 3.816 -0.720) 5.622 5.265 ( 2.004 1.920 0.707) 2.864 5.493 ( 2.459 1.030 0.031) 2.667 5.570 ( -0.391 0.093 0.596) 0.719 5.847 ( 8.205 8.809 -1.054) 12.084 5.994 ( 1.096 5.516 0.228) 5.629 8.811 ( 8.589 -13.450 -0.190) 15.959 9.109 ( 3.311 -9.901 1.179) 10.506 9.461 ( -17.865 -18.403 0.287) 25.650 9.621 ( -23.527 -26.886 0.231) 35.727 15.251 ( 8.726 15.070 -0.457) 17.420 15.349 ( 3.753 11.976 0.480) 12.559 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.772 2.172 0.985) 2.506 1.921 ( 0.772 2.172 0.985) 2.506 2.354 ( -1.015 2.707 0.629) 2.958 2.354 ( 1.015 2.707 0.629) 2.958 2.861 ( -1.484 2.500 -0.197) 2.914 2.861 ( 1.484 2.500 -0.197) 2.914 3.263 ( -8.414 10.085 -0.265) 13.137 3.263 ( 8.414 10.085 -0.265) 13.137 3.822 ( -9.173 2.997 -0.405) 9.658 3.822 ( 9.173 2.997 -0.405) 9.658 4.959 ( -0.204 5.765 0.949) 5.846 4.959 ( 0.204 5.765 0.949) 5.846 5.280 ( -0.732 2.681 -0.255) 2.791 5.280 ( 0.732 2.681 -0.255) 2.791 5.543 ( -2.075 0.040 0.449) 2.123 5.543 ( 2.075 0.040 0.449) 2.123 5.970 ( -3.533 7.113 -0.258) 7.946 5.970 ( 3.533 7.113 -0.258) 7.946 9.092 ( -17.310 -18.832 -0.193) 25.580 9.092 ( 17.310 -18.832 -0.193) 25.580 9.255 ( -11.351 -18.098 1.125) 21.393 9.255 ( 11.351 -18.098 1.125) 21.393 15.365 ( -2.282 13.850 0.091) 14.037 15.365 ( 2.282 13.850 0.091) 14.037 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 1.227 1.227 0.828) 1.922 1.958 ( 0.382 0.382 0.408) 0.678 2.371 ( 1.636 1.636 0.687) 2.413 2.389 ( 0.792 0.792 0.940) 1.462 2.873 ( 2.363 2.363 -0.436) 3.370 2.902 ( 0.889 0.889 0.090) 1.261 3.280 ( 11.547 11.547 0.025) 16.329 3.511 ( 5.790 5.790 -0.465) 8.201 3.706 ( 1.973 1.973 -0.531) 2.841 3.963 ( -4.797 -4.797 -0.619) 6.813 5.022 ( 2.968 2.968 0.836) 4.280 5.033 ( 2.788 2.788 1.111) 4.097 5.294 ( 2.334 2.334 0.109) 3.302 5.301 ( 1.575 1.575 1.369) 2.615 5.517 ( 1.311 1.311 0.230) 1.868 5.566 ( -0.566 -0.566 0.596) 0.998 6.013 ( 6.578 6.578 -1.235) 9.384 6.088 ( 3.004 3.004 -0.168) 4.252 8.664 ( -0.419 -0.419 0.057) 0.595 8.957 ( -4.378 -4.378 1.750) 6.434 9.124 ( -13.841 -13.841 1.412) 19.625 9.129 ( -19.607 -19.607 0.316) 27.731 15.489 ( 7.878 7.878 -0.119) 11.141 15.532 ( 5.620 5.620 0.414) 7.958 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -0.649 1.022 0.617) 1.359 1.954 ( 0.649 1.022 0.617) 1.359 2.392 ( -0.434 1.088 0.863) 1.454 2.392 ( 0.434 1.088 0.863) 1.454 2.905 ( -0.666 1.576 -0.104) 1.714 2.905 ( 0.666 1.576 -0.104) 1.714 3.483 ( -7.129 10.388 -0.341) 12.603 3.483 ( 7.129 10.388 -0.341) 12.603 3.825 ( -7.817 -2.631 -0.816) 8.289 3.825 ( 7.817 -2.631 -0.816) 8.289 5.057 ( -0.348 3.338 1.110) 3.535 5.057 ( 0.348 3.338 1.110) 3.535 5.320 ( -0.072 1.353 0.971) 1.667 5.320 ( 0.072 1.353 0.971) 1.667 5.546 ( -1.298 0.129 0.464) 1.384 5.546 ( 1.298 0.129 0.464) 1.384 6.102 ( -1.827 4.941 -0.779) 5.326 6.102 ( 1.827 4.941 -0.779) 5.326 8.787 ( -11.787 -9.508 0.346) 15.148 8.787 ( 11.787 -9.508 0.346) 15.148 8.947 ( -3.895 -11.387 1.820) 12.172 8.947 ( 3.895 -11.387 1.820) 12.172 15.581 ( -0.986 6.929 0.192) 7.002 15.581 ( 0.986 6.929 0.192) 7.002 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.000 0.000 0.493) 0.493 1.964 ( 0.000 0.000 0.493) 0.493 2.403 ( 0.000 0.000 0.978) 0.978 2.403 ( 0.000 0.000 0.978) 0.978 2.922 ( 0.000 0.000 -0.041) 0.041 2.922 ( 0.000 0.000 -0.041) 0.041 3.636 ( 0.000 0.000 -1.065) 1.065 3.636 ( 0.000 0.000 -1.065) 1.065 3.754 ( 0.000 0.000 -0.441) 0.441 3.754 ( 0.000 0.000 -0.441) 0.441 5.092 ( 0.000 0.000 1.229) 1.229 5.092 ( 0.000 0.000 1.229) 1.229 5.335 ( 0.000 0.000 1.444) 1.444 5.335 ( 0.000 0.000 1.444) 1.444 5.547 ( 0.000 0.000 0.449) 0.449 5.547 ( 0.000 0.000 0.449) 0.449 6.156 ( 0.000 0.000 -0.952) 0.952 6.156 ( 0.000 0.000 -0.952) 0.952 8.695 ( -0.000 -0.000 0.465) 0.465 8.695 ( 0.000 0.000 0.465) 0.465 8.818 ( 0.000 0.000 2.175) 2.175 8.818 ( 0.000 0.000 2.175) 2.175 15.653 ( 0.000 0.000 0.226) 0.226 15.653 ( 0.000 0.000 0.226) 0.226 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 0.000 12.086) 12.086 0.691 ( 0.000 0.000 12.086) 12.086 1.429 ( 0.000 0.000 34.627) 34.627 1.536 ( 0.000 0.000 -1.657) 1.657 1.536 ( 0.000 0.000 -1.657) 1.657 2.084 ( 0.000 0.000 -1.454) 1.454 2.084 ( 0.000 0.000 -1.454) 1.454 2.591 ( 0.000 0.000 -23.165) 23.165 3.354 ( 0.000 0.000 0.529) 0.529 3.613 ( -0.000 -0.000 -1.576) 1.576 3.613 ( 0.000 0.000 -1.576) 1.576 4.020 ( 0.000 0.000 1.427) 1.427 4.020 ( -0.000 0.000 1.427) 1.427 5.020 ( 0.000 0.000 -1.757) 1.757 5.178 ( 0.000 0.000 -0.217) 0.217 5.178 ( 0.000 0.000 -0.217) 0.217 5.434 ( 0.000 0.000 4.860) 4.860 6.001 ( 0.000 0.000 -1.233) 1.233 9.181 ( 0.000 0.000 -1.177) 1.177 9.373 ( 0.000 0.000 0.793) 0.793 9.373 ( -0.000 0.000 0.793) 0.793 13.164 ( 0.000 0.000 -0.130) 0.130 13.164 ( 0.000 0.000 -0.130) 0.130 16.084 ( -0.000 0.000 0.092) 0.092 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 13.905 0.000 9.640) 16.920 0.907 ( 11.720 0.000 15.800) 19.672 1.424 ( 9.786 0.000 1.891) 9.967 1.540 ( 0.337 0.000 -1.676) 1.710 1.773 ( 13.552 0.000 12.454) 18.406 2.113 ( 2.935 0.000 -1.593) 3.339 2.179 ( 8.193 0.000 -0.706) 8.223 2.529 ( -2.348 0.000 -13.222) 13.429 3.290 ( -4.451 0.000 0.195) 4.456 3.613 ( -0.090 0.000 -1.248) 1.251 3.768 ( 13.993 0.000 -2.196) 14.164 4.031 ( 1.126 0.000 1.152) 1.611 4.222 ( 15.465 0.000 -2.514) 15.668 4.860 ( -9.173 0.000 0.186) 9.175 5.159 ( -1.777 0.000 -0.189) 1.787 5.241 ( 3.202 0.000 -0.008) 3.202 5.455 ( 1.970 0.000 4.109) 4.557 5.860 ( -8.515 0.000 -1.465) 8.640 9.173 ( -0.265 0.000 -0.965) 1.000 9.443 ( 6.684 0.000 0.675) 6.718 10.312 ( 68.022 0.000 -10.237) 68.788 13.108 ( -5.421 0.000 -0.121) 5.422 13.121 ( -6.323 0.000 0.581) 6.349 15.274 ( -60.765 0.000 15.448) 62.697 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 10.544 0.000 9.257) 14.031 1.167 ( 13.892 0.000 6.725) 15.434 1.550 ( 0.657 0.000 -1.695) 1.818 1.713 ( 10.079 0.000 -13.134) 16.556 2.035 ( 13.846 0.000 6.527) 15.308 2.215 ( 7.098 0.000 -1.820) 7.327 2.377 ( 7.899 0.000 -0.641) 7.925 2.622 ( 13.098 0.000 2.651) 13.364 3.198 ( -4.365 0.000 -0.339) 4.378 3.602 ( -1.162 0.000 -0.461) 1.250 4.072 ( 2.921 0.000 0.498) 2.963 4.134 ( 19.507 0.000 -3.184) 19.765 4.558 ( 15.719 0.000 -1.701) 15.811 4.741 ( -1.769 0.000 -1.072) 2.068 5.104 ( -3.497 0.000 -0.118) 3.499 5.296 ( 2.081 0.000 -1.385) 2.500 5.509 ( 3.024 0.000 2.885) 4.180 5.729 ( -3.747 0.000 0.898) 3.854 9.178 ( 1.021 0.000 0.027) 1.021 9.648 ( 12.944 0.000 0.377) 12.950 11.582 ( 48.535 0.000 -5.649) 48.862 12.731 ( -32.615 0.000 3.413) 32.793 12.941 ( -10.631 0.000 -0.104) 10.632 14.283 ( -25.779 0.000 9.490) 27.470 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 17.307 0.000 -2.007) 17.423 1.398 ( 8.154 0.000 4.461) 9.294 1.567 ( 0.898 0.000 -1.565) 1.805 1.823 ( 3.555 0.000 -7.897) 8.660 2.324 ( 11.955 0.000 1.377) 12.034 2.410 ( 11.452 0.000 -1.707) 11.578 2.473 ( 2.450 0.000 1.993) 3.158 2.972 ( 16.178 0.000 1.874) 16.287 3.105 ( -4.716 0.000 -0.091) 4.717 3.558 ( -3.138 0.000 0.213) 3.145 4.155 ( 5.066 0.000 -0.044) 5.066 4.511 ( 15.462 0.000 -2.462) 15.657 4.737 ( 4.104 0.000 -1.122) 4.254 4.906 ( 14.777 0.000 -1.203) 14.826 5.015 ( -5.079 0.000 -0.034) 5.079 5.331 ( 1.872 0.000 -2.505) 3.127 5.578 ( 3.662 0.000 3.654) 5.173 5.712 ( 1.669 0.000 2.664) 3.143 9.230 ( 4.354 0.000 0.682) 4.407 9.974 ( 18.256 0.000 0.034) 18.256 11.717 ( -36.596 0.000 10.344) 38.030 12.587 ( 27.536 0.000 -9.332) 29.074 12.669 ( -15.400 0.000 -0.106) 15.400 14.061 ( -2.455 0.000 0.822) 2.589 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 3.623 0.000 2.333) 4.309 1.585 ( 0.821 0.000 -1.037) 1.322 1.777 ( 17.397 0.000 -6.320) 18.509 1.927 ( 7.824 0.000 -2.988) 8.375 2.473 ( 0.771 0.000 5.784) 5.835 2.540 ( 6.417 0.000 -0.359) 6.427 2.670 ( 12.934 0.000 -1.307) 13.000 2.999 ( -5.405 0.000 0.268) 5.412 3.183 ( 2.965 0.000 -4.447) 5.345 3.470 ( -5.354 0.000 0.380) 5.367 4.279 ( 6.748 0.000 -0.195) 6.751 4.756 ( 8.781 0.000 1.133) 8.854 4.851 ( 5.961 0.000 -2.175) 6.345 4.895 ( -6.415 0.000 0.032) 6.415 5.192 ( 11.577 0.000 -1.098) 11.629 5.419 ( 7.436 0.000 -1.260) 7.542 5.646 ( 2.144 0.000 5.757) 6.143 5.773 ( 3.731 0.000 -0.037) 3.731 9.369 ( 9.195 0.000 0.190) 9.197 10.396 ( 22.079 0.000 -0.223) 22.080 10.976 ( -31.894 0.000 1.323) 31.921 12.306 ( -19.456 0.000 -0.149) 19.456 13.118 ( 21.930 0.000 -3.285) 22.174 14.030 ( -1.971 0.000 -0.862) 2.151 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 1.639 0.000 0.750) 1.803 1.596 ( 0.158 0.000 -0.392) 0.423 2.012 ( 7.786 0.000 1.689) 7.967 2.166 ( 8.120 0.000 -2.954) 8.640 2.509 ( 6.924 0.000 1.877) 7.174 2.670 ( 5.949 0.000 -0.900) 6.017 2.882 ( -5.807 0.000 0.384) 5.820 2.930 ( 11.846 0.000 -0.853) 11.877 3.101 ( -9.889 0.000 -7.707) 12.538 3.336 ( -7.574 0.000 0.115) 7.575 4.430 ( 7.660 0.000 -0.111) 7.661 4.751 ( -7.378 0.000 0.050) 7.378 4.899 ( 5.084 0.000 0.855) 5.156 4.949 ( 3.028 0.000 -0.515) 3.071 5.384 ( 7.827 0.000 1.640) 7.997 5.584 ( 3.403 0.000 -1.618) 3.768 5.679 ( 4.238 0.000 4.753) 6.368 5.835 ( 1.362 0.000 -1.612) 2.110 9.613 ( 14.240 0.000 -1.391) 14.307 10.400 ( -24.078 0.000 -2.556) 24.213 10.878 ( 24.053 0.000 -0.333) 24.056 11.868 ( -22.480 0.000 -0.231) 22.481 13.504 ( 15.609 0.000 -1.183) 15.654 13.950 ( -6.045 0.000 -0.809) 6.099 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.693 0.000 0.028) 0.694 1.591 ( 0.693 0.000 0.028) 0.694 2.156 ( -5.565 0.000 3.740) 6.705 2.156 ( 5.565 0.000 3.740) 6.705 2.745 ( -8.736 0.000 -0.804) 8.773 2.745 ( 8.736 0.000 -0.804) 8.773 2.835 ( -12.635 0.000 -6.356) 14.143 2.835 ( 12.635 0.000 -6.356) 14.143 3.155 ( -9.800 0.000 -0.356) 9.807 3.155 ( 9.800 0.000 -0.356) 9.807 4.592 ( -7.834 0.000 0.001) 7.834 4.592 ( 7.834 0.000 0.001) 7.834 4.966 ( -1.318 0.000 0.083) 1.321 4.966 ( 1.318 0.000 0.083) 1.321 5.528 ( -5.753 0.000 3.038) 6.505 5.528 ( 5.753 0.000 3.038) 6.505 5.805 ( -4.481 0.000 -1.377) 4.687 5.805 ( 4.481 0.000 -1.377) 4.687 9.957 ( -18.816 0.000 -2.894) 19.037 9.957 ( 18.816 0.000 -2.894) 19.037 11.382 ( -24.122 0.000 -0.314) 24.124 11.382 ( 24.122 0.000 -0.314) 24.124 13.776 ( -10.712 0.000 -0.636) 10.731 13.776 ( 10.712 0.000 -0.636) 10.731 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 2.694 2.694 15.645) 16.102 1.056 ( 14.126 14.126 6.180) 20.912 1.464 ( 8.466 8.466 -7.032) 13.884 1.682 ( 6.238 6.238 -2.897) 9.286 1.828 ( 5.771 5.771 11.961) 14.480 2.181 ( 4.580 4.580 -0.372) 6.487 2.226 ( 5.715 5.715 -0.974) 8.140 2.526 ( 2.330 2.330 -5.839) 6.704 3.214 ( -5.155 -5.155 1.197) 7.388 3.724 ( 5.036 5.036 -2.519) 7.554 3.814 ( 8.931 8.931 -1.142) 12.682 4.181 ( 6.526 6.526 1.436) 9.340 4.268 ( 9.085 9.085 -4.967) 13.775 4.783 ( -5.195 -5.195 0.403) 7.357 5.170 ( -0.261 -0.261 -0.540) 0.653 5.254 ( 1.492 1.492 -0.029) 2.111 5.465 ( 1.051 1.051 3.372) 3.685 5.798 ( -4.696 -4.696 -1.017) 6.719 9.135 ( -1.447 -1.447 -1.985) 2.851 9.366 ( -1.047 -1.047 2.432) 2.847 11.029 ( 51.317 51.317 -10.689) 73.356 12.955 ( -10.094 -10.094 -0.248) 14.277 13.113 ( -8.178 -8.178 2.258) 11.784 14.786 ( -35.914 -35.914 16.251) 53.326 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 10.137 -0.513 4.304) 11.025 1.353 ( 12.872 14.169 4.467) 19.657 1.641 ( 4.974 6.669 -4.332) 9.380 1.803 ( 4.980 7.654 -7.852) 12.043 1.974 ( 10.240 -3.474 3.487) 11.361 2.303 ( 7.677 5.840 0.235) 9.649 2.357 ( 5.317 -1.519 -0.841) 5.593 2.724 ( 15.898 10.072 5.019) 19.478 3.120 ( -3.896 -5.687 0.843) 6.945 3.744 ( -0.706 12.064 -1.045) 12.130 4.143 ( 17.285 2.003 -2.020) 17.518 4.238 ( 3.603 12.992 -0.538) 13.493 4.572 ( 15.485 1.364 -1.923) 15.663 4.713 ( -0.541 -1.980 -0.911) 2.246 5.136 ( -2.797 2.336 -0.575) 3.689 5.296 ( 2.170 0.110 -1.423) 2.597 5.494 ( 1.566 -1.405 2.055) 2.941 5.716 ( -2.281 -0.899 1.649) 2.955 9.147 ( 1.868 -2.721 -0.931) 3.429 9.439 ( 8.199 -13.391 1.883) 15.814 11.982 ( 29.764 26.560 2.371) 39.962 12.616 ( -22.642 -7.635 -1.921) 23.971 12.769 ( -15.819 -15.977 0.028) 22.484 14.272 ( -10.129 1.032 5.823) 11.729 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 14.894 -0.244 -3.675) 15.342 1.561 ( 7.366 11.415 2.351) 13.787 1.720 ( 3.936 10.198 0.088) 10.931 1.851 ( 1.859 3.222 -6.656) 7.625 2.253 ( 14.096 -3.714 -1.337) 14.639 2.431 ( 3.006 -2.398 2.604) 4.644 2.503 ( 9.969 5.138 0.241) 11.218 3.044 ( -3.193 -4.295 0.592) 5.385 3.065 ( 13.785 7.950 2.062) 16.047 3.705 ( -3.211 12.591 0.431) 13.001 4.272 ( 3.404 9.887 -0.187) 10.458 4.532 ( 15.179 2.407 -2.450) 15.563 4.722 ( 3.712 -0.936 -1.009) 3.959 4.916 ( 14.955 0.925 -0.463) 14.990 5.063 ( -3.927 3.988 -0.611) 5.630 5.338 ( 2.330 0.756 -2.086) 3.218 5.539 ( 3.203 -3.441 2.949) 5.550 5.716 ( 1.809 0.527 2.424) 3.070 9.204 ( 4.089 -2.293 0.486) 4.713 9.699 ( 16.268 -21.563 0.529) 27.016 11.606 ( -37.709 -11.307 8.429) 40.260 12.422 ( -16.947 -20.835 -0.102) 26.858 12.918 ( 27.538 27.485 -7.807) 39.683 14.217 ( 1.065 12.833 0.564) 12.889 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 6.116 3.478 0.058) 7.037 1.665 ( 1.961 7.506 -1.195) 7.849 1.875 ( 11.026 8.288 -3.666) 14.272 1.939 ( 8.322 1.464 -2.725) 8.879 2.460 ( 1.680 -0.945 5.257) 5.599 2.512 ( 8.901 -1.554 -1.291) 9.127 2.729 ( 11.685 4.673 -0.524) 12.595 2.965 ( -4.130 -2.635 0.281) 4.907 3.237 ( 1.828 5.171 -3.129) 6.314 3.609 ( -5.993 12.000 0.746) 13.434 4.362 ( 5.280 7.420 -0.287) 9.111 4.752 ( 5.542 -0.250 1.247) 5.686 4.835 ( 6.473 0.575 -1.952) 6.785 4.976 ( -3.101 5.516 -0.566) 6.353 5.208 ( 11.583 1.580 -0.965) 11.730 5.429 ( 7.127 0.963 -0.493) 7.209 5.616 ( 3.323 -2.810 4.699) 6.405 5.769 ( 2.955 -0.058 -0.126) 2.959 9.333 ( 8.593 -3.373 0.226) 9.235 10.092 ( 21.163 -25.157 -0.034) 32.874 10.887 ( -30.588 -8.432 0.899) 31.742 12.028 ( -20.772 -23.764 -0.372) 31.565 13.420 ( 20.530 25.290 -3.033) 32.715 14.233 ( -0.415 16.678 -0.485) 16.690 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 1.982 5.419 1.076) 5.870 1.673 ( -0.416 6.532 -0.426) 6.559 2.039 ( 6.841 2.666 1.556) 7.505 2.175 ( 6.812 1.056 -2.084) 7.201 2.530 ( 8.547 2.254 1.021) 8.898 2.668 ( 6.348 0.050 -0.937) 6.417 2.869 ( -4.607 -0.981 0.394) 4.727 2.959 ( 7.181 2.380 -2.305) 7.909 3.171 ( -5.131 6.788 -4.614) 9.679 3.457 ( -8.546 10.515 0.160) 13.551 4.487 ( 6.584 5.226 -0.097) 8.406 4.752 ( -4.553 0.454 0.417) 4.594 4.944 ( 3.742 3.565 0.446) 5.188 4.977 ( 2.204 2.951 -0.798) 3.768 5.397 ( 7.518 1.284 1.298) 7.737 5.580 ( 2.935 -0.302 -1.295) 3.223 5.677 ( 5.005 -0.294 4.701) 6.873 5.821 ( 1.314 -1.000 -1.913) 2.527 9.565 ( 13.713 -4.579 -1.204) 14.507 10.330 ( -23.349 -6.614 -2.349) 24.381 10.563 ( 23.717 -26.718 -0.267) 35.727 11.567 ( -23.388 -25.829 -0.401) 34.847 13.781 ( 14.513 23.296 -1.151) 27.471 14.181 ( -4.814 19.177 -0.485) 19.778 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.955 5.837 0.315) 5.923 1.658 ( 0.955 5.837 0.315) 5.923 2.167 ( -4.803 1.202 3.283) 5.940 2.167 ( 4.803 1.202 3.283) 5.940 2.755 ( -7.152 0.873 -0.090) 7.206 2.755 ( 7.152 0.873 -0.090) 7.206 2.838 ( -12.556 0.986 -5.959) 13.933 2.838 ( 12.556 0.986 -5.959) 13.933 3.264 ( -9.653 9.378 -0.387) 13.463 3.264 ( 9.653 9.378 -0.387) 13.463 4.627 ( -6.722 3.288 0.115) 7.484 4.627 ( 6.722 3.288 0.115) 7.484 4.994 ( -0.924 2.644 -0.138) 2.805 4.994 ( 0.924 2.644 -0.138) 2.805 5.533 ( -5.224 0.433 2.504) 5.810 5.533 ( 5.224 0.433 2.504) 5.810 5.796 ( -3.999 -0.633 -1.075) 4.189 5.796 ( 3.999 -0.633 -1.075) 4.189 9.899 ( -18.356 -5.550 -2.586) 19.350 9.899 ( 18.356 -5.550 -2.586) 19.350 11.067 ( -24.481 -26.919 -0.347) 36.388 11.067 ( 24.481 -26.919 -0.347) 36.388 14.031 ( -9.591 21.341 -0.508) 23.403 14.031 ( 9.591 21.341 -0.508) 23.403 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 9.723 9.723 -3.760) 14.255 1.674 ( 14.324 14.324 3.494) 20.556 1.760 ( 3.753 3.753 -5.460) 7.615 1.939 ( 2.582 2.582 1.756) 4.052 1.986 ( 7.942 7.942 -5.096) 12.334 2.333 ( 0.472 0.472 0.989) 1.193 2.445 ( 7.780 7.780 1.257) 11.074 3.000 ( 14.801 14.801 5.471) 21.635 3.017 ( -3.861 -3.861 1.216) 5.594 3.974 ( 6.161 6.161 -1.521) 8.845 4.256 ( 10.676 10.676 -1.262) 15.150 4.520 ( 10.173 10.173 2.720) 14.642 4.637 ( 7.075 7.075 -2.655) 10.352 4.691 ( 1.148 1.148 -1.799) 2.423 5.170 ( 0.443 0.443 -1.280) 1.425 5.312 ( 1.750 1.750 -1.566) 2.929 5.458 ( -1.655 -1.655 1.107) 2.589 5.709 ( 0.528 0.528 2.469) 2.580 9.105 ( 0.131 0.131 -1.874) 1.883 9.249 ( -4.606 -4.606 3.480) 7.385 11.930 ( -28.073 -28.073 12.841) 41.726 12.332 ( -19.727 -19.727 -0.423) 27.901 12.949 ( 30.477 30.477 -10.882) 44.453 14.362 ( 6.874 6.874 1.748) 9.877 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 14.501 8.187 -6.847) 18.005 1.788 ( 1.365 5.744 -0.072) 5.904 1.895 ( 6.307 10.719 -1.233) 12.498 1.998 ( 2.430 8.626 0.880) 9.005 2.222 ( 14.154 1.789 -3.892) 14.788 2.380 ( 3.537 -1.688 3.087) 4.988 2.630 ( 9.733 7.065 1.548) 12.126 2.957 ( -2.162 -3.317 0.523) 3.993 3.270 ( 9.864 10.368 2.258) 14.487 3.997 ( -2.384 13.325 0.683) 13.554 4.473 ( 6.244 7.538 -0.009) 9.788 4.661 ( 7.579 10.833 -0.986) 13.258 4.719 ( 4.269 1.428 -1.218) 4.663 4.938 ( 15.715 1.013 1.025) 15.781 5.154 ( -1.422 4.342 -1.643) 4.856 5.363 ( 2.806 1.420 -0.463) 3.179 5.459 ( 2.527 -3.278 0.497) 4.168 5.739 ( 2.094 1.764 1.707) 3.226 9.150 ( 2.565 -2.532 0.346) 3.621 9.264 ( 7.540 -17.594 1.119) 19.174 11.261 ( -32.562 -21.057 4.861) 39.081 11.909 ( -21.406 -26.799 -0.397) 34.301 13.551 ( 25.777 30.587 -5.233) 40.341 14.512 ( 6.704 14.369 0.368) 15.861 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 8.015 6.445 -1.969) 10.472 1.817 ( 0.946 4.969 -1.488) 5.272 2.015 ( 5.537 6.850 -0.923) 8.856 2.077 ( 6.870 9.879 -1.156) 12.088 2.456 ( 5.033 1.175 3.948) 6.504 2.503 ( 10.606 1.027 -2.155) 10.872 2.838 ( 9.010 4.879 1.401) 10.342 2.922 ( -0.405 -0.328 -0.641) 0.826 3.378 ( 0.591 7.617 -1.405) 7.768 3.897 ( -7.126 13.961 1.551) 15.751 4.551 ( 3.163 9.786 0.050) 10.285 4.762 ( 2.869 1.491 0.805) 3.332 4.884 ( 8.629 4.132 -1.704) 9.718 5.095 ( -1.361 5.458 -0.493) 5.647 5.260 ( 11.253 3.653 -0.846) 11.861 5.451 ( 6.610 0.640 2.057) 6.952 5.546 ( 4.863 -2.817 0.667) 5.660 5.785 ( 2.170 1.895 0.007) 2.881 9.233 ( 6.371 -6.504 0.559) 9.122 9.528 ( 16.630 -25.626 0.015) 30.549 10.637 ( -27.170 -15.290 0.136) 31.177 11.438 ( -23.810 -31.086 -0.492) 39.160 14.009 ( 18.482 28.848 -2.452) 34.348 14.616 ( 2.951 18.611 0.077) 18.843 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 2.372 6.000 1.670) 6.665 1.816 ( -0.815 6.018 -0.404) 6.087 2.122 ( 5.016 5.188 1.047) 7.292 2.220 ( 3.464 3.359 -0.510) 4.852 2.613 ( 11.074 5.826 -0.005) 12.513 2.681 ( 6.908 1.425 -1.280) 7.168 2.853 ( -2.680 -0.263 0.424) 2.726 3.031 ( 2.657 4.753 -2.106) 5.838 3.354 ( 0.676 9.821 -1.838) 10.015 3.713 ( -10.183 12.702 0.832) 16.302 4.630 ( 4.343 8.011 0.109) 9.113 4.782 ( -1.212 2.526 0.762) 2.903 5.023 ( 4.424 4.175 -0.468) 6.101 5.075 ( -0.134 5.865 -1.003) 5.951 5.433 ( 6.395 2.028 0.517) 6.729 5.575 ( 1.789 -0.094 -0.508) 1.862 5.666 ( 7.631 -0.471 3.244) 8.306 5.819 ( 0.707 1.430 -1.342) 2.085 9.426 ( 12.105 -8.938 -0.709) 15.064 9.929 ( 21.517 -31.145 -0.076) 37.855 10.132 ( -21.648 -12.414 -1.793) 25.019 10.927 ( -25.104 -33.522 -0.440) 41.882 14.328 ( 12.440 27.024 -1.017) 29.767 14.626 ( -2.021 21.901 0.004) 21.994 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -1.352 6.100 1.048) 6.335 1.792 ( 1.352 6.100 1.048) 6.335 2.212 ( -3.112 3.200 1.890) 4.847 2.212 ( 3.112 3.200 1.890) 4.847 2.775 ( -3.999 1.038 0.041) 4.132 2.775 ( 3.999 1.038 0.041) 4.132 2.902 ( -11.744 5.380 -3.823) 13.471 2.902 ( 11.744 5.380 -3.823) 13.471 3.493 ( -10.298 11.576 -0.047) 15.494 3.493 ( 10.298 11.576 -0.047) 15.494 4.721 ( -4.113 5.507 0.429) 6.887 4.721 ( 4.113 5.507 0.429) 6.887 5.073 ( -0.775 4.729 -0.707) 4.844 5.073 ( 0.775 4.729 -0.707) 4.844 5.544 ( -3.930 0.498 1.186) 4.135 5.544 ( 3.930 0.498 1.186) 4.135 5.793 ( -3.681 0.800 -0.216) 3.774 5.793 ( 3.681 0.800 -0.216) 3.774 9.730 ( -17.049 -10.633 -1.781) 20.172 9.730 ( 17.049 -10.633 -1.781) 20.172 10.409 ( -24.395 -33.770 -0.250) 41.660 10.409 ( 24.395 -33.770 -0.250) 41.660 14.531 ( -7.160 24.720 -0.283) 25.738 14.531 ( 7.160 24.720 -0.283) 25.738 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 10.864 10.864 -6.300) 16.605 1.839 ( 1.493 1.493 -1.645) 2.677 2.104 ( 4.520 4.520 -0.071) 6.393 2.140 ( 7.378 7.378 3.181) 10.909 2.351 ( 9.513 9.513 -4.777) 14.276 2.394 ( 3.955 3.955 3.625) 6.666 2.791 ( 7.782 7.782 2.755) 11.344 2.917 ( -0.074 -0.074 -0.673) 0.682 3.451 ( 6.319 6.319 0.829) 8.975 4.174 ( 2.672 2.672 1.680) 4.136 4.621 ( 7.262 7.262 -0.384) 10.277 4.748 ( 2.795 2.795 -0.075) 3.954 4.914 ( 4.861 4.861 -0.844) 6.926 5.009 ( 11.330 11.330 3.829) 16.474 5.233 ( 3.618 3.618 -3.214) 6.042 5.378 ( 0.598 0.598 0.909) 1.242 5.458 ( 3.123 3.123 -1.547) 4.680 5.789 ( 2.945 2.945 0.810) 4.243 9.007 ( -6.453 -6.453 1.908) 9.323 9.129 ( 0.565 0.565 -0.522) 0.955 10.774 ( -24.729 -24.729 1.530) 35.006 11.347 ( -27.023 -27.023 -0.363) 38.218 14.128 ( 24.434 24.434 -3.181) 34.701 14.783 ( 11.296 11.296 0.415) 15.980 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 5.118 5.837 -1.206) 7.856 1.878 ( 2.153 2.046 -1.567) 3.358 2.172 ( 3.124 6.651 0.143) 7.349 2.250 ( 3.815 6.156 0.821) 7.289 2.540 ( 9.824 7.501 1.839) 12.496 2.565 ( 9.548 4.953 -2.218) 10.983 2.868 ( 0.227 -0.058 1.332) 1.352 3.021 ( 8.828 7.935 -0.094) 11.870 3.522 ( 0.811 5.626 -0.792) 5.739 4.123 ( -6.672 6.546 2.087) 9.577 4.738 ( 3.770 8.071 0.442) 8.919 4.814 ( 2.943 3.291 0.217) 4.420 5.000 ( 5.787 6.175 -0.737) 8.495 5.184 ( 2.230 3.199 1.364) 4.132 5.371 ( 7.155 6.506 -1.647) 9.810 5.448 ( 8.813 1.078 0.989) 8.934 5.538 ( 3.854 1.342 -0.773) 4.154 5.851 ( 2.707 4.244 0.138) 5.036 8.987 ( 4.240 -15.634 0.860) 16.222 9.195 ( 6.017 -6.583 -0.052) 8.918 10.271 ( -23.130 -19.414 -0.315) 30.200 10.787 ( -26.912 -30.938 -0.282) 41.006 14.560 ( 17.204 23.554 -1.762) 29.221 14.969 ( 6.439 14.927 0.476) 16.263 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 1.851 3.911 1.463) 4.567 1.904 ( 0.118 2.758 0.126) 2.763 2.238 ( 3.111 5.419 0.592) 6.277 2.303 ( 0.984 4.119 0.357) 4.250 2.719 ( 5.800 3.261 -0.642) 6.685 2.780 ( 10.728 8.602 -0.799) 13.775 2.866 ( 1.088 2.059 0.310) 2.350 3.159 ( 1.608 7.498 -0.629) 7.694 3.541 ( 3.553 7.565 -0.911) 8.408 3.934 ( -10.736 7.655 1.136) 13.234 4.801 ( 2.668 8.179 0.546) 8.620 4.856 ( 0.899 4.462 0.731) 4.610 5.118 ( 4.592 4.817 -0.859) 6.710 5.194 ( -0.265 5.133 -0.663) 5.182 5.470 ( 4.267 1.334 0.042) 4.471 5.577 ( 0.684 0.209 0.246) 0.756 5.692 ( 10.083 3.824 0.544) 10.798 5.887 ( 0.301 4.805 -0.061) 4.814 9.163 ( 12.023 -17.567 -0.322) 21.289 9.390 ( 13.099 -17.809 0.383) 22.111 9.827 ( -19.518 -16.568 -0.871) 25.617 10.237 ( -25.632 -31.944 -0.130) 40.957 14.848 ( 10.657 22.347 -0.771) 24.770 15.046 ( 0.940 17.966 0.345) 17.994 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -1.118 3.410 1.379) 3.845 1.891 ( 1.118 3.410 1.379) 3.845 2.292 ( -1.811 4.115 0.718) 4.553 2.292 ( 1.811 4.115 0.718) 4.553 2.806 ( -2.759 2.069 -0.209) 3.455 2.806 ( 2.759 2.069 -0.209) 3.455 3.053 ( -10.050 8.835 -1.389) 13.453 3.053 ( 10.050 8.835 -1.389) 13.453 3.705 ( -10.648 8.082 0.064) 13.368 3.705 ( 10.648 8.082 0.064) 13.368 4.848 ( -1.551 6.482 0.761) 6.708 4.848 ( 1.551 6.482 0.761) 6.708 5.179 ( -1.485 5.134 -1.007) 5.438 5.179 ( 1.485 5.134 -1.007) 5.438 5.550 ( -2.956 0.119 0.353) 2.980 5.550 ( 2.956 0.119 0.353) 2.980 5.846 ( -4.556 4.420 0.248) 6.352 5.846 ( 4.556 4.420 0.248) 6.352 9.459 ( -16.040 -15.651 -0.867) 22.427 9.459 ( 16.040 -15.651 -0.867) 22.427 9.746 ( -20.950 -28.396 0.241) 35.288 9.746 ( 20.950 -28.396 0.241) 35.288 15.007 ( -4.731 20.477 -0.071) 21.017 15.007 ( 4.731 20.477 -0.071) 21.017 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 2.451 2.451 0.437) 3.494 1.922 ( 1.978 1.978 -0.840) 2.920 2.273 ( 3.496 3.496 0.368) 4.958 2.340 ( 2.850 2.850 1.229) 4.214 2.685 ( 6.078 6.078 -1.618) 8.746 2.760 ( 12.539 12.539 0.492) 17.739 2.873 ( 0.477 0.477 0.575) 0.887 3.200 ( 8.718 8.718 0.333) 12.334 3.602 ( 2.260 2.260 -0.803) 3.296 4.150 ( -3.495 -3.495 1.596) 5.194 4.882 ( 5.327 5.327 0.611) 7.559 4.888 ( 3.725 3.725 0.292) 5.276 5.112 ( 4.997 4.997 -0.724) 7.104 5.245 ( 2.600 2.600 2.040) 4.205 5.441 ( 2.149 2.149 -0.211) 3.047 5.569 ( 1.396 1.396 0.281) 1.994 5.604 ( 10.940 10.940 -2.170) 15.623 5.943 ( 4.084 4.084 0.303) 5.783 8.765 ( -4.550 -4.550 0.207) 6.439 9.116 ( -1.564 -1.564 0.701) 2.321 9.857 ( -19.792 -19.792 -0.111) 27.991 10.169 ( -28.328 -28.328 -0.038) 40.062 14.975 ( 16.375 16.375 -1.087) 23.184 15.224 ( 9.484 9.484 0.621) 13.427 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 1.385 1.992 0.981) 2.617 1.946 ( 0.372 1.480 0.405) 1.579 2.332 ( 2.241 3.483 0.525) 4.175 2.374 ( 0.557 2.592 0.829) 2.778 2.794 ( 4.191 3.768 -0.755) 5.686 2.876 ( -0.140 1.808 0.115) 1.817 3.032 ( 12.647 11.878 -0.028) 17.350 3.334 ( 2.116 9.000 -0.075) 9.245 3.654 ( 4.553 3.252 -0.706) 5.639 4.013 ( -8.829 0.012 0.389) 8.837 4.952 ( 2.386 5.374 0.828) 5.938 4.960 ( 2.162 5.797 0.735) 6.230 5.214 ( 4.306 4.347 -0.701) 6.159 5.281 ( 0.769 3.269 0.815) 3.456 5.494 ( 2.889 1.193 0.065) 3.126 5.582 ( -0.339 0.164 0.535) 0.654 5.823 ( 9.184 7.995 -1.151) 12.231 5.999 ( 0.811 5.372 0.228) 5.438 8.807 ( 8.358 -13.262 -0.190) 15.677 9.134 ( 3.599 -9.146 1.179) 9.899 9.467 ( -17.906 -17.254 0.232) 24.868 9.627 ( -22.874 -26.530 0.285) 35.030 15.242 ( 9.341 15.413 -0.457) 18.029 15.359 ( 3.468 12.006 0.480) 12.506 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -0.672 1.694 0.988) 2.073 1.942 ( 0.672 1.694 0.988) 2.073 2.367 ( -1.130 2.912 0.633) 3.188 2.367 ( 1.130 2.912 0.633) 3.188 2.856 ( -1.873 2.554 -0.214) 3.175 2.856 ( 1.873 2.554 -0.214) 3.175 3.258 ( -8.320 10.570 -0.268) 13.455 3.258 ( 8.320 10.570 -0.268) 13.455 3.814 ( -9.635 2.364 -0.407) 9.929 3.814 ( 9.635 2.364 -0.407) 9.929 4.980 ( -0.242 5.917 0.948) 5.997 4.980 ( 0.242 5.917 0.948) 5.997 5.275 ( -1.476 3.967 -0.226) 4.239 5.275 ( 1.476 3.967 -0.226) 4.239 5.552 ( -2.374 0.158 0.416) 2.415 5.552 ( 2.374 0.158 0.416) 2.415 5.965 ( -4.238 6.433 -0.261) 7.708 5.965 ( 4.238 6.433 -0.261) 7.708 9.087 ( -17.577 -18.167 -0.216) 25.279 9.087 ( 17.577 -18.167 -0.216) 25.279 9.279 ( -10.862 -17.244 1.147) 20.413 9.279 ( 10.862 -17.244 1.147) 20.413 15.367 ( -2.780 13.987 0.093) 14.261 15.367 ( 2.780 13.987 0.093) 14.261 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 1.095 1.095 0.838) 1.761 1.966 ( 0.471 0.471 0.401) 0.777 2.386 ( 1.835 1.835 0.695) 2.687 2.409 ( 0.804 0.804 0.979) 1.501 2.864 ( 2.751 2.751 -0.426) 3.913 2.903 ( 0.760 0.760 0.055) 1.076 3.280 ( 11.332 11.332 -0.012) 16.026 3.501 ( 5.266 5.266 -0.499) 7.464 3.694 ( 2.103 2.103 -0.549) 3.025 3.950 ( -5.500 -5.500 -0.597) 7.802 5.040 ( 3.268 3.268 0.874) 4.704 5.056 ( 2.926 2.926 1.087) 4.279 5.296 ( 3.327 3.327 0.095) 4.707 5.332 ( 1.577 1.577 1.509) 2.693 5.523 ( 1.536 1.536 0.257) 2.187 5.578 ( -0.606 -0.606 0.541) 1.014 5.985 ( 6.849 6.849 -1.358) 9.781 6.085 ( 2.411 2.411 -0.166) 3.414 8.666 ( -0.115 -0.115 0.054) 0.171 8.994 ( -4.006 -4.006 1.756) 5.931 9.136 ( -19.463 -19.463 0.315) 27.527 9.154 ( -13.091 -13.091 1.409) 18.566 15.487 ( 8.221 8.221 -0.119) 11.627 15.541 ( 5.462 5.462 0.415) 7.735 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -0.380 0.765 0.612) 1.051 1.967 ( 0.380 0.765 0.612) 1.051 2.411 ( -0.594 1.312 0.890) 1.693 2.411 ( 0.594 1.312 0.890) 1.693 2.903 ( -0.916 1.691 -0.110) 1.926 2.903 ( 0.916 1.691 -0.110) 1.926 3.475 ( -6.659 9.803 -0.395) 11.858 3.475 ( 6.659 9.803 -0.395) 11.858 3.808 ( -7.542 -2.675 -0.794) 8.041 3.808 ( 7.542 -2.675 -0.794) 8.041 5.081 ( -0.493 3.523 1.107) 3.726 5.081 ( 0.493 3.523 1.107) 3.726 5.341 ( -0.838 2.341 1.010) 2.684 5.341 ( 0.838 2.341 1.010) 2.684 5.555 ( -1.484 0.107 0.458) 1.557 5.555 ( 1.484 0.107 0.458) 1.557 6.085 ( -2.476 4.556 -0.826) 5.251 6.085 ( 2.476 4.556 -0.826) 5.251 8.794 ( -12.011 -9.144 0.324) 15.098 8.794 ( 12.011 -9.144 0.324) 15.098 8.987 ( -3.665 -10.812 1.842) 11.564 8.987 ( 3.665 -10.812 1.842) 11.564 15.585 ( -1.272 6.998 0.193) 7.116 15.585 ( 1.272 6.998 0.193) 7.116 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 0.000 0.000 0.490) 0.490 1.975 ( 0.000 0.000 0.490) 0.490 2.424 ( 0.000 0.000 1.009) 1.009 2.424 ( 0.000 0.000 1.009) 1.009 2.921 ( 0.000 0.000 -0.041) 0.041 2.921 ( 0.000 0.000 -0.041) 0.041 3.613 ( 0.000 0.000 -1.113) 1.113 3.613 ( 0.000 0.000 -1.113) 1.113 3.745 ( -0.000 -0.000 -0.437) 0.437 3.745 ( 0.000 0.000 -0.437) 0.437 5.118 ( 0.000 0.000 1.227) 1.227 5.118 ( 0.000 0.000 1.227) 1.227 5.367 ( 0.000 0.000 1.501) 1.501 5.367 ( 0.000 0.000 1.501) 1.501 5.556 ( 0.000 0.000 0.445) 0.445 5.556 ( 0.000 0.000 0.445) 0.445 6.135 ( 0.000 0.000 -1.027) 1.027 6.135 ( 0.000 0.000 -1.027) 1.027 8.705 ( -0.000 -0.000 0.464) 0.464 8.705 ( 0.000 0.000 0.464) 0.464 8.864 ( 0.000 0.000 2.177) 2.177 8.864 ( 0.000 0.000 2.177) 2.177 15.658 ( 0.000 0.000 0.226) 0.226 15.658 ( 0.000 0.000 0.226) 0.226 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 0.000 -0.000) 0.000 0.816 ( 0.000 0.000 -0.000) 0.000 1.516 ( 0.000 -0.000 0.000) 0.000 1.516 ( 0.000 -0.000 0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.068 ( -0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 3.360 ( -0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 4.035 ( -0.000 -0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 5.003 ( 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 5.484 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 0.000 0.000) 0.000 9.382 ( -0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 13.163 ( -0.000 0.000 0.000) 0.000 13.163 ( 0.000 0.000 0.000) 0.000 16.085 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 12.420 0.000 -0.000) 12.420 1.110 ( 22.288 0.000 0.000) 22.288 1.371 ( -9.324 0.000 0.000) 9.324 1.519 ( 0.273 0.000 0.000) 0.273 2.032 ( -0.573 0.000 -0.000) 0.573 2.096 ( 2.804 0.000 0.000) 2.804 2.160 ( 10.534 0.000 0.000) 10.534 2.299 ( 14.222 0.000 0.000) 14.222 3.294 ( -4.869 0.000 0.000) 4.869 3.600 ( 0.216 0.000 0.000) 0.216 3.746 ( 13.518 0.000 0.000) 13.518 4.043 ( 0.873 0.000 0.000) 0.873 4.202 ( 14.081 0.000 0.000) 14.081 4.861 ( -8.820 0.000 0.000) 8.820 5.157 ( -1.749 0.000 0.000) 1.749 5.240 ( 3.173 0.000 0.000) 3.173 5.496 ( 1.206 0.000 0.000) 1.206 5.846 ( -8.335 0.000 0.000) 8.335 9.162 ( 0.125 0.000 0.000) 0.125 9.450 ( 6.568 0.000 0.000) 6.568 10.227 ( 64.715 0.000 0.000) 64.715 13.107 ( -5.413 0.000 0.000) 5.413 13.126 ( -5.381 0.000 0.000) 5.381 15.406 ( -55.317 0.000 0.000) 55.317 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 12.819 0.000 -0.000) 12.819 1.255 ( -0.352 0.000 0.000) 0.352 1.523 ( 14.653 0.000 0.000) 14.653 1.527 ( 0.539 0.000 0.000) 0.539 2.109 ( 8.818 0.000 -0.000) 8.818 2.195 ( 7.043 0.000 0.000) 7.043 2.362 ( 8.278 0.000 0.000) 8.278 2.649 ( 18.094 0.000 0.000) 18.094 3.196 ( -4.403 0.000 0.000) 4.403 3.597 ( -0.740 0.000 0.000) 0.740 4.077 ( 2.575 0.000 0.000) 2.575 4.102 ( 19.264 0.000 0.000) 19.264 4.543 ( 17.416 0.000 0.000) 17.416 4.730 ( -3.316 0.000 0.000) 3.316 5.103 ( -3.454 0.000 0.000) 3.454 5.280 ( 0.936 0.000 0.000) 0.936 5.537 ( 2.833 0.000 0.000) 2.833 5.740 ( -1.957 0.000 0.000) 1.957 9.178 ( 1.536 0.000 0.000) 1.536 9.652 ( 12.767 0.000 0.000) 12.767 11.532 ( 55.282 0.000 0.000) 55.282 12.762 ( -34.358 0.000 0.000) 34.358 12.940 ( -10.625 0.000 0.000) 10.625 14.373 ( -32.232 0.000 0.000) 32.232 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 11.960 0.000 0.000) 11.960 1.455 ( 7.304 0.000 -0.000) 7.304 1.541 ( 0.771 0.000 0.000) 0.771 1.735 ( 7.785 0.000 0.000) 7.785 2.339 ( 10.995 0.000 0.000) 10.995 2.392 ( 11.634 0.000 0.000) 11.634 2.494 ( 4.387 0.000 0.000) 4.387 2.989 ( 12.996 0.000 0.000) 12.996 3.105 ( -4.576 0.000 0.000) 4.576 3.560 ( -2.915 0.000 0.000) 2.915 4.155 ( 4.888 0.000 0.000) 4.888 4.491 ( 17.134 0.000 0.000) 17.134 4.724 ( 2.479 0.000 0.000) 2.479 4.891 ( 15.647 0.000 0.000) 15.647 5.015 ( -5.038 0.000 0.000) 5.038 5.305 ( 2.348 0.000 0.000) 2.348 5.616 ( 4.706 0.000 0.000) 4.706 5.738 ( 1.015 0.000 0.000) 1.015 9.237 ( 4.445 0.000 0.000) 4.445 9.974 ( 18.093 0.000 0.000) 18.093 11.844 ( -46.328 0.000 0.000) 46.328 12.472 ( 36.121 0.000 0.000) 36.121 12.668 ( -15.410 0.000 0.000) 15.410 14.067 ( -4.191 0.000 0.000) 4.191 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 2.875 0.000 -0.000) 2.875 1.559 ( 0.908 0.000 0.000) 0.908 1.711 ( 18.710 0.000 0.000) 18.710 1.896 ( 8.091 0.000 0.000) 8.091 2.528 ( 7.390 0.000 -0.000) 7.390 2.543 ( 0.472 0.000 0.000) 0.472 2.656 ( 13.169 0.000 0.000) 13.169 3.002 ( -5.297 0.000 0.000) 5.297 3.132 ( 0.198 0.000 0.000) 0.198 3.474 ( -5.399 0.000 0.000) 5.399 4.277 ( 6.753 0.000 0.000) 6.753 4.785 ( 10.854 0.000 0.000) 10.854 4.811 ( 5.198 0.000 -0.000) 5.198 4.895 ( -6.392 0.000 0.000) 6.392 5.182 ( 12.344 0.000 0.000) 12.344 5.402 ( 6.954 0.000 0.000) 6.954 5.723 ( 5.090 0.000 0.000) 5.090 5.756 ( 0.370 0.000 -0.000) 0.370 9.371 ( 8.621 0.000 0.000) 8.621 10.393 ( 21.983 0.000 0.000) 21.983 10.991 ( -35.154 0.000 0.000) 35.154 12.304 ( -19.489 0.000 0.000) 19.489 13.082 ( 23.712 0.000 0.000) 23.712 14.021 ( -2.140 0.000 0.000) 2.140 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.840 0.000 0.000) 0.840 1.590 ( 0.643 0.000 -0.000) 0.643 2.067 ( 8.003 0.000 0.000) 8.003 2.089 ( 15.027 0.000 -0.000) 15.027 2.544 ( 1.613 0.000 0.000) 1.613 2.660 ( 5.630 0.000 0.000) 5.630 2.888 ( -5.530 0.000 0.000) 5.530 2.921 ( 12.091 0.000 0.000) 12.091 3.011 ( -11.002 0.000 0.000) 11.002 3.337 ( -7.781 0.000 0.000) 7.781 4.429 ( 7.723 0.000 0.000) 7.723 4.752 ( -7.384 0.000 0.000) 7.384 4.912 ( 4.027 0.000 0.000) 4.027 4.938 ( 4.021 0.000 -0.000) 4.021 5.408 ( 9.413 0.000 -0.000) 9.413 5.556 ( 5.958 0.000 0.000) 5.958 5.751 ( -0.230 0.000 0.000) 0.230 5.801 ( 1.833 0.000 -0.000) 1.833 9.599 ( 13.318 0.000 0.000) 13.318 10.372 ( -25.037 0.000 0.000) 25.037 10.875 ( 24.034 0.000 0.000) 24.034 11.866 ( -22.527 0.000 0.000) 22.527 13.491 ( 16.192 0.000 0.000) 16.192 13.941 ( -5.895 0.000 0.000) 5.895 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.408 0.000 0.000) 0.408 1.591 ( 0.408 0.000 0.000) 0.408 2.200 ( -3.379 0.000 0.000) 3.379 2.200 ( 3.379 0.000 0.000) 3.379 2.722 ( -13.185 0.000 -0.000) 13.185 2.722 ( 13.185 0.000 0.000) 13.185 2.778 ( -4.135 0.000 0.000) 4.135 2.778 ( 4.135 0.000 -0.000) 4.135 3.151 ( -10.058 0.000 0.000) 10.058 3.151 ( 10.058 0.000 0.000) 10.058 4.592 ( -7.878 0.000 0.000) 7.878 4.592 ( 7.878 0.000 0.000) 7.878 4.966 ( -0.947 0.000 0.000) 0.947 4.966 ( 0.947 0.000 0.000) 0.947 5.563 ( -4.890 0.000 -0.000) 4.890 5.563 ( 4.890 0.000 0.000) 4.890 5.788 ( -2.694 0.000 0.000) 2.694 5.788 ( 2.694 0.000 0.000) 2.694 9.926 ( -18.361 0.000 0.000) 18.361 9.926 ( 18.361 0.000 0.000) 18.361 11.378 ( -24.154 0.000 0.000) 24.154 11.378 ( 24.154 0.000 0.000) 24.154 13.769 ( -10.747 0.000 0.000) 10.747 13.769 ( 10.747 0.000 0.000) 10.747 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 12.664 12.664 -0.000) 17.909 1.199 ( -8.766 -8.766 0.000) 12.397 1.274 ( 14.337 14.337 0.000) 20.275 1.647 ( 5.692 5.692 0.000) 8.049 1.977 ( -2.116 -2.116 -0.000) 2.992 2.177 ( 5.046 5.046 0.000) 7.136 2.217 ( 5.114 5.114 0.000) 7.233 2.441 ( 13.159 13.159 0.000) 18.609 3.227 ( -4.972 -4.972 0.000) 7.032 3.697 ( 4.792 4.792 0.000) 6.777 3.802 ( 9.064 9.064 0.000) 12.818 4.196 ( 6.654 6.654 0.000) 9.410 4.224 ( 8.127 8.127 0.000) 11.493 4.787 ( -5.239 -5.239 0.000) 7.410 5.165 ( -0.413 -0.413 0.000) 0.585 5.252 ( 1.250 1.250 0.000) 1.768 5.498 ( 0.245 0.245 0.000) 0.347 5.789 ( -3.889 -3.889 0.000) 5.500 9.113 ( -1.632 -1.632 0.000) 2.308 9.393 ( -0.508 -0.508 0.000) 0.718 10.935 ( 52.385 52.385 0.000) 74.083 12.952 ( -10.145 -10.145 0.000) 14.347 13.133 ( -6.676 -6.676 0.000) 9.442 14.932 ( -37.311 -37.311 0.000) 52.766 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 2.114 -6.236 0.000) 6.585 1.398 ( 12.184 13.389 0.000) 18.103 1.577 ( 11.832 4.896 0.000) 12.805 1.719 ( 1.762 12.001 0.000) 12.130 2.008 ( 6.473 -4.995 0.000) 8.176 2.310 ( 8.098 6.588 0.000) 10.439 2.345 ( 6.457 -1.082 0.000) 6.547 2.776 ( 17.191 11.431 0.000) 20.645 3.129 ( -4.194 -5.080 0.000) 6.587 3.733 ( 0.192 11.468 0.000) 11.469 4.122 ( 17.940 2.399 0.000) 18.099 4.232 ( 2.227 13.251 0.000) 13.437 4.555 ( 17.627 1.102 0.000) 17.661 4.705 ( -1.998 -1.776 0.000) 2.673 5.129 ( -2.761 1.937 0.000) 3.372 5.280 ( 1.222 0.107 0.000) 1.227 5.514 ( 1.559 -2.033 0.000) 2.562 5.734 ( -1.015 -0.356 0.000) 1.076 9.135 ( 2.838 -3.628 0.000) 4.607 9.460 ( 7.407 -12.017 0.000) 14.117 12.009 ( 46.877 37.500 -0.000) 60.031 12.596 ( -34.293 -14.595 0.000) 37.269 12.768 ( -18.659 -18.316 0.000) 26.146 14.327 ( -14.622 -1.496 0.000) 14.698 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 12.789 -2.524 0.000) 13.035 1.587 ( 5.684 11.526 -0.000) 12.852 1.747 ( 1.621 13.269 -0.000) 13.368 1.753 ( 6.998 1.748 0.000) 7.214 2.238 ( 13.570 -4.820 0.000) 14.401 2.460 ( 4.312 -2.645 0.000) 5.059 2.503 ( 10.029 6.312 0.000) 11.850 3.049 ( -3.691 -4.317 0.000) 5.680 3.087 ( 11.272 8.574 0.000) 14.162 3.710 ( -2.669 12.734 0.000) 13.010 4.270 ( 3.242 9.995 0.000) 10.507 4.511 ( 16.790 2.272 0.000) 16.943 4.711 ( 2.397 -0.776 -0.000) 2.519 4.909 ( 15.850 1.585 0.000) 15.929 5.056 ( -4.141 3.507 0.000) 5.427 5.317 ( 2.989 1.178 0.000) 3.213 5.571 ( 4.015 -4.115 0.000) 5.749 5.740 ( 1.085 0.294 0.000) 1.124 9.208 ( 4.442 -2.525 0.000) 5.109 9.705 ( 15.750 -21.046 0.000) 26.287 11.701 ( -43.679 -13.404 0.000) 45.689 12.422 ( -17.476 -21.082 0.000) 27.384 12.830 ( 32.495 29.316 0.000) 43.765 14.221 ( 0.025 12.715 0.000) 12.715 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 9.422 1.474 0.000) 9.536 1.652 ( 1.370 7.987 0.000) 8.104 1.841 ( 9.849 10.049 0.000) 14.070 1.911 ( 8.184 1.790 0.000) 8.377 2.495 ( 10.141 -1.934 -0.000) 10.323 2.518 ( 1.420 -1.747 0.000) 2.251 2.723 ( 11.195 5.283 0.000) 12.379 2.969 ( -4.170 -2.697 0.000) 4.966 3.203 ( -0.293 6.331 0.000) 6.338 3.617 ( -6.219 12.351 0.000) 13.828 4.359 ( 5.345 7.407 0.000) 9.134 4.778 ( 2.756 -1.511 0.000) 3.143 4.803 ( 10.895 1.735 -0.000) 11.032 4.969 ( -3.523 5.372 0.000) 6.424 5.199 ( 12.056 1.645 0.000) 12.168 5.420 ( 6.740 1.692 0.000) 6.949 5.675 ( 5.523 -4.402 0.000) 7.062 5.760 ( 0.524 0.472 0.000) 0.706 9.335 ( 8.103 -3.323 0.000) 8.758 10.092 ( 20.987 -25.004 0.000) 32.644 10.897 ( -33.331 -8.826 0.000) 34.480 12.024 ( -20.824 -23.909 0.000) 31.706 13.388 ( 22.028 25.533 0.000) 33.722 14.228 ( -0.526 16.986 0.000) 16.994 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 1.531 5.881 0.000) 6.077 1.665 ( 0.105 6.364 0.000) 6.365 2.080 ( 7.727 1.470 0.000) 7.866 2.121 ( 12.273 3.005 -0.000) 12.635 2.551 ( 3.768 1.203 0.000) 3.956 2.659 ( 6.238 0.010 0.000) 6.238 2.876 ( -4.726 -1.009 0.000) 4.832 2.925 ( 3.839 1.814 0.000) 4.246 3.124 ( -2.532 8.979 0.000) 9.329 3.458 ( -8.822 10.681 0.000) 13.853 4.486 ( 6.696 5.260 0.000) 8.515 4.756 ( -4.815 0.707 0.000) 4.866 4.957 ( 1.977 4.066 0.000) 4.522 4.958 ( 4.212 1.918 -0.000) 4.628 5.416 ( 8.929 0.793 -0.000) 8.964 5.559 ( 4.956 0.267 0.000) 4.964 5.760 ( -0.011 0.977 0.000) 0.977 5.770 ( 2.949 -2.725 -0.000) 4.015 9.552 ( 12.871 -4.390 0.000) 13.599 10.305 ( -24.203 -6.395 0.000) 25.034 10.560 ( 23.713 -26.672 0.000) 35.689 11.563 ( -23.375 -25.928 0.000) 34.910 13.769 ( 15.089 23.333 0.000) 27.787 14.175 ( -4.755 19.437 0.000) 20.010 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.404 6.124 0.000) 6.137 1.662 ( 0.404 6.124 0.000) 6.137 2.205 ( -3.129 0.605 0.000) 3.187 2.205 ( 3.129 0.605 0.000) 3.187 2.752 ( -13.502 2.954 -0.000) 13.822 2.752 ( 13.502 2.954 0.000) 13.822 2.774 ( -5.094 -0.006 0.000) 5.094 2.774 ( 5.094 -0.006 -0.000) 5.094 3.259 ( -10.006 9.443 0.000) 13.758 3.259 ( 10.006 9.443 0.000) 13.758 4.629 ( -6.829 3.403 0.000) 7.630 4.629 ( 6.829 3.403 0.000) 7.630 4.992 ( -0.516 2.452 0.000) 2.506 4.992 ( 0.516 2.452 0.000) 2.506 5.561 ( -4.452 -0.165 -0.000) 4.455 5.561 ( 4.452 -0.165 0.000) 4.455 5.784 ( -1.378 -0.262 0.000) 1.403 5.784 ( 1.378 -0.262 0.000) 1.403 9.871 ( -17.923 -5.246 0.000) 18.675 9.871 ( 17.923 -5.246 0.000) 18.675 11.063 ( -24.445 -26.924 0.000) 36.366 11.063 ( 24.445 -26.924 0.000) 36.366 14.025 ( -9.717 21.450 0.000) 23.548 14.025 ( 9.717 21.450 0.000) 23.548 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 5.960 5.960 0.000) 8.429 1.696 ( 5.641 5.641 0.000) 7.978 1.719 ( 14.851 14.851 -0.000) 21.002 1.924 ( 6.981 6.981 0.000) 9.873 1.956 ( 1.680 1.680 0.000) 2.376 2.345 ( 1.663 1.663 0.000) 2.352 2.458 ( 8.074 8.074 0.000) 11.418 3.029 ( -4.058 -4.058 0.000) 5.739 3.058 ( 13.929 13.929 0.000) 19.699 3.958 ( 6.932 6.932 0.000) 9.803 4.244 ( 10.634 10.634 0.000) 15.039 4.547 ( 10.524 10.524 0.000) 14.884 4.602 ( 8.911 8.911 0.000) 12.603 4.682 ( -0.076 -0.076 0.000) 0.107 5.156 ( 0.193 0.193 0.000) 0.273 5.295 ( 1.702 1.702 0.000) 2.407 5.469 ( -1.724 -1.724 0.000) 2.438 5.734 ( 0.498 0.498 0.000) 0.705 9.084 ( 0.316 0.316 0.000) 0.447 9.287 ( -4.643 -4.643 0.000) 6.567 12.082 ( -35.390 -35.390 0.000) 50.048 12.327 ( -19.750 -19.750 0.000) 27.931 12.818 ( 37.121 37.121 0.000) 52.497 14.378 ( 5.752 5.752 0.000) 8.135 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 14.622 7.441 0.000) 16.406 1.779 ( 2.169 2.659 0.000) 3.431 1.891 ( 4.679 14.043 0.000) 14.802 2.011 ( 2.202 11.294 0.000) 11.506 2.177 ( 15.921 -0.438 0.000) 15.927 2.412 ( 4.194 -1.388 0.000) 4.418 2.645 ( 9.712 7.618 0.000) 12.343 2.962 ( -2.590 -3.576 0.000) 4.416 3.293 ( 7.749 10.011 0.000) 12.660 4.005 ( -1.382 13.579 0.000) 13.649 4.474 ( 7.049 7.119 0.000) 10.018 4.647 ( 8.177 12.821 0.000) 15.206 4.709 ( 2.588 0.803 -0.000) 2.710 4.949 ( 17.050 2.103 0.000) 17.179 5.136 ( -1.924 3.614 0.000) 4.094 5.358 ( 4.335 2.789 0.000) 5.154 5.466 ( 1.900 -5.154 0.000) 5.493 5.756 ( 1.430 1.351 0.000) 1.967 9.149 ( 4.091 -2.618 0.000) 4.857 9.281 ( 5.738 -17.383 0.000) 18.305 11.314 ( -35.927 -23.043 0.000) 42.682 11.904 ( -21.464 -26.883 0.000) 34.401 13.495 ( 27.855 31.881 0.000) 42.336 14.515 ( 6.429 14.382 0.000) 15.753 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 12.111 6.415 0.000) 13.705 1.800 ( 0.298 4.488 0.000) 4.498 2.006 ( 6.319 7.815 0.000) 10.050 2.068 ( 4.760 10.918 0.000) 11.910 2.478 ( 11.995 0.713 0.000) 12.016 2.498 ( 4.099 0.400 0.000) 4.119 2.854 ( 10.125 7.246 0.000) 12.450 2.913 ( -2.366 -2.275 -0.000) 3.282 3.363 ( -0.673 8.242 0.000) 8.269 3.913 ( -7.280 14.368 0.000) 16.107 4.552 ( 3.040 10.137 0.000) 10.583 4.771 ( 2.699 0.923 0.000) 2.853 4.865 ( 9.949 4.617 0.000) 10.968 5.089 ( -2.138 5.840 0.000) 6.219 5.251 ( 11.544 3.453 0.000) 12.050 5.469 ( 5.887 2.840 0.000) 6.536 5.559 ( 6.780 -6.100 0.000) 9.120 5.784 ( 1.117 2.083 0.000) 2.364 9.239 ( 5.903 -6.123 0.000) 8.505 9.529 ( 16.488 -25.834 0.000) 30.647 10.638 ( -28.827 -15.661 0.000) 32.806 11.433 ( -23.826 -31.048 0.000) 39.137 13.983 ( 19.486 29.190 0.000) 35.097 14.617 ( 2.918 18.874 0.000) 19.099 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 2.579 6.567 -0.000) 7.055 1.802 ( 0.075 5.736 0.000) 5.736 2.139 ( 5.986 4.301 0.000) 7.371 2.205 ( 5.693 4.806 0.000) 7.450 2.616 ( 8.568 5.380 0.000) 10.117 2.669 ( 6.775 1.139 0.000) 6.870 2.859 ( -2.921 -0.379 0.000) 2.946 3.006 ( 0.941 5.715 0.000) 5.792 3.336 ( 1.804 10.568 0.000) 10.721 3.721 ( -10.657 13.072 0.000) 16.865 4.631 ( 4.468 8.198 0.000) 9.337 4.790 ( -1.328 2.606 0.000) 2.925 5.017 ( 4.550 3.775 0.000) 5.912 5.064 ( -0.142 5.850 0.000) 5.851 5.441 ( 7.275 1.501 0.000) 7.428 5.568 ( 2.641 0.543 0.000) 2.696 5.707 ( 6.264 -2.642 0.000) 6.799 5.799 ( 0.350 2.949 0.000) 2.970 9.418 ( 11.428 -8.643 0.000) 14.328 9.928 ( 21.482 -31.063 0.000) 37.767 10.112 ( -22.090 -11.999 0.000) 25.139 10.923 ( -25.030 -33.442 0.000) 41.772 14.317 ( 12.965 27.123 0.000) 30.063 14.626 ( -2.086 22.124 0.000) 22.222 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -0.101 6.483 0.000) 6.484 1.803 ( 0.102 6.483 0.000) 6.484 2.233 ( -2.453 2.287 0.000) 3.354 2.233 ( 2.453 2.287 0.000) 3.354 2.775 ( -2.981 0.715 -0.000) 3.066 2.775 ( 2.981 0.715 0.000) 3.066 2.861 ( -10.726 7.037 0.000) 12.828 2.861 ( 10.726 7.037 0.000) 12.828 3.492 ( -10.721 11.761 0.000) 15.914 3.492 ( 10.721 11.761 0.000) 15.914 4.726 ( -4.299 5.698 0.000) 7.138 4.726 ( 4.299 5.698 0.000) 7.138 5.065 ( -0.510 4.446 0.000) 4.475 5.065 ( 0.510 4.446 0.000) 4.475 5.557 ( -3.519 -0.239 0.000) 3.528 5.557 ( 3.519 -0.239 0.000) 3.528 5.791 ( -1.755 1.300 0.000) 2.184 5.791 ( 1.755 1.300 0.000) 2.184 9.711 ( -16.697 -10.148 0.000) 19.539 9.711 ( 16.697 -10.148 0.000) 19.539 10.407 ( -24.294 -33.639 0.000) 41.495 10.407 ( 24.294 -33.639 0.000) 41.495 14.528 ( -7.405 24.837 0.000) 25.917 14.528 ( 7.405 24.837 0.000) 25.917 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 12.289 12.289 0.000) 17.379 1.821 ( 1.834 1.834 0.000) 2.594 2.103 ( 4.455 4.455 0.000) 6.300 2.187 ( 5.349 5.349 -0.000) 7.565 2.288 ( 11.810 11.810 0.000) 16.701 2.430 ( 3.727 3.727 0.000) 5.271 2.822 ( 9.240 9.240 0.000) 13.068 2.908 ( -1.768 -1.768 -0.000) 2.500 3.460 ( 5.391 5.391 0.000) 7.624 4.192 ( 3.231 3.231 0.000) 4.569 4.617 ( 7.560 7.560 0.000) 10.692 4.748 ( 2.838 2.838 -0.000) 4.014 4.904 ( 5.454 5.454 0.000) 7.712 5.058 ( 13.187 13.187 -0.000) 18.649 5.190 ( 1.463 1.463 0.000) 2.069 5.397 ( -0.755 -0.755 0.000) 1.068 5.434 ( 4.447 4.447 0.000) 6.289 5.797 ( 2.547 2.547 0.000) 3.603 9.026 ( -6.743 -6.743 0.000) 9.535 9.125 ( 0.662 0.662 0.000) 0.936 10.791 ( -26.122 -26.122 0.000) 36.942 11.343 ( -26.967 -26.967 0.000) 38.137 14.094 ( 25.320 25.320 0.000) 35.808 14.787 ( 11.358 11.358 0.000) 16.062 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 8.567 6.947 0.000) 11.030 1.858 ( 1.664 2.047 0.000) 2.638 2.173 ( 3.321 6.787 0.000) 7.556 2.260 ( 2.736 6.863 0.000) 7.388 2.538 ( 10.633 5.082 0.000) 11.785 2.563 ( 8.633 6.515 0.000) 10.815 2.882 ( -0.883 -0.704 0.000) 1.129 3.020 ( 9.363 8.610 0.000) 12.720 3.513 ( 0.267 5.703 0.000) 5.709 4.145 ( -6.903 6.630 0.000) 9.571 4.744 ( 3.926 8.124 0.000) 9.023 4.815 ( 3.215 3.145 -0.000) 4.498 4.992 ( 5.697 6.529 0.000) 8.665 5.199 ( -0.339 4.496 -0.000) 4.509 5.352 ( 9.531 6.524 0.000) 11.550 5.462 ( 9.070 -1.903 0.000) 9.267 5.527 ( 3.994 2.584 0.000) 4.757 5.852 ( 2.465 4.345 0.000) 4.996 8.996 ( 3.607 -16.026 0.000) 16.427 9.194 ( 6.285 -6.118 0.000) 8.771 10.267 ( -23.686 -19.480 0.000) 30.667 10.784 ( -26.870 -30.795 0.000) 40.869 14.541 ( 17.806 23.909 0.000) 29.811 14.974 ( 6.437 15.074 0.000) 16.390 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 1.191 2.811 -0.000) 3.053 1.893 ( 2.120 3.845 0.000) 4.390 2.245 ( 3.329 5.225 0.000) 6.196 2.306 ( 1.173 4.547 0.000) 4.696 2.711 ( 6.188 2.982 0.000) 6.869 2.774 ( 10.056 9.097 0.000) 13.560 2.870 ( 0.639 1.905 0.000) 2.009 3.152 ( 0.894 8.124 0.000) 8.173 3.532 ( 4.014 7.758 0.000) 8.735 3.946 ( -11.351 7.568 0.000) 13.643 4.808 ( 2.726 8.442 0.000) 8.871 4.863 ( 1.086 4.347 0.000) 4.480 5.109 ( 4.500 4.777 0.000) 6.563 5.187 ( -0.682 5.689 0.000) 5.730 5.471 ( 4.598 1.230 0.000) 4.760 5.579 ( 0.688 0.517 0.000) 0.860 5.698 ( 10.163 2.519 0.000) 10.471 5.886 ( 0.346 5.249 0.000) 5.260 9.159 ( 11.529 -17.507 0.000) 20.962 9.395 ( 13.210 -17.402 0.000) 21.848 9.817 ( -19.617 -16.033 0.000) 25.336 10.236 ( -25.491 -31.726 0.000) 40.698 14.840 ( 11.086 22.494 0.000) 25.078 15.050 ( 0.803 18.090 0.000) 18.108 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -0.398 3.338 0.000) 3.362 1.906 ( 0.398 3.338 0.000) 3.362 2.300 ( -1.691 3.809 0.000) 4.167 2.300 ( 1.691 3.809 0.000) 4.167 2.804 ( -2.869 2.040 0.000) 3.520 2.804 ( 2.869 2.040 0.000) 3.520 3.038 ( -9.924 9.760 0.000) 13.919 3.038 ( 9.924 9.760 0.000) 13.919 3.705 ( -11.098 7.986 0.000) 13.673 3.705 ( 11.098 7.986 0.000) 13.673 4.856 ( -1.638 6.618 0.000) 6.818 4.856 ( 1.638 6.618 0.000) 6.818 5.168 ( -1.479 5.231 0.000) 5.436 5.168 ( 1.479 5.231 0.000) 5.436 5.554 ( -2.959 0.004 0.000) 2.959 5.554 ( 2.959 0.004 0.000) 2.959 5.849 ( -4.314 4.349 0.000) 6.126 5.849 ( 4.314 4.349 0.000) 6.126 9.449 ( -15.937 -15.262 0.000) 22.066 9.449 ( 15.937 -15.262 0.000) 22.066 9.749 ( -20.752 -27.987 0.000) 34.841 9.749 ( 20.752 -27.987 0.000) 34.841 15.006 ( -5.019 20.576 0.000) 21.179 15.006 ( 5.019 20.576 0.000) 21.179 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 1.856 1.856 0.000) 2.625 1.902 ( 3.761 3.761 0.000) 5.318 2.277 ( 3.613 3.613 0.000) 5.109 2.353 ( 2.630 2.630 0.000) 3.720 2.667 ( 6.571 6.571 0.000) 9.293 2.765 ( 12.073 12.073 0.000) 17.074 2.879 ( 0.216 0.216 0.000) 0.306 3.204 ( 8.653 8.653 0.000) 12.237 3.593 ( 2.233 2.233 0.000) 3.157 4.167 ( -4.036 -4.036 0.000) 5.707 4.889 ( 5.506 5.506 0.000) 7.787 4.891 ( 3.862 3.862 -0.000) 5.462 5.104 ( 4.883 4.883 0.000) 6.906 5.268 ( 2.108 2.108 -0.000) 2.982 5.439 ( 2.176 2.176 0.000) 3.077 5.572 ( 1.612 1.612 0.000) 2.279 5.579 ( 11.396 11.396 0.000) 16.117 5.947 ( 4.135 4.135 0.000) 5.847 8.767 ( -4.831 -4.831 0.000) 6.832 9.124 ( -1.240 -1.240 0.000) 1.754 9.855 ( -19.557 -19.557 0.000) 27.657 10.169 ( -28.229 -28.229 0.000) 39.922 14.964 ( 16.712 16.712 0.000) 23.634 15.231 ( 9.485 9.485 0.000) 13.414 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 1.366 1.672 0.000) 2.159 1.948 ( 1.005 1.676 0.000) 1.954 2.337 ( 2.307 3.536 0.000) 4.222 2.383 ( 0.392 2.758 0.000) 2.786 2.786 ( 4.559 3.890 0.000) 5.993 2.877 ( -0.304 1.818 0.000) 1.844 3.032 ( 12.460 11.976 0.000) 17.282 3.333 ( 1.855 8.977 0.000) 9.166 3.647 ( 4.687 3.295 0.000) 5.729 4.017 ( -9.406 -0.545 0.000) 9.422 4.961 ( 2.570 4.791 -0.000) 5.437 4.967 ( 2.276 6.560 0.000) 6.944 5.207 ( 4.446 4.591 0.000) 6.391 5.290 ( 0.069 4.014 0.000) 4.015 5.495 ( 3.084 1.269 0.000) 3.335 5.587 ( -0.316 0.195 0.000) 0.372 5.811 ( 9.762 7.534 0.000) 12.331 6.001 ( 0.670 5.306 0.000) 5.348 8.805 ( 8.242 -13.169 0.000) 15.535 9.147 ( 3.742 -8.767 0.000) 9.532 9.469 ( -17.978 -16.686 0.000) 24.528 9.630 ( -22.497 -26.347 0.000) 34.645 15.237 ( 9.650 15.584 0.000) 18.330 15.364 ( 3.327 12.022 0.000) 12.474 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.463 1.446 0.000) 1.519 1.953 ( 0.463 1.446 0.000) 1.519 2.374 ( -1.197 3.028 0.000) 3.256 2.374 ( 1.197 3.028 0.000) 3.256 2.854 ( -2.073 2.591 0.000) 3.318 2.854 ( 2.073 2.591 0.000) 3.318 3.255 ( -8.263 10.781 0.000) 13.583 3.255 ( 8.263 10.781 0.000) 13.583 3.809 ( -9.865 2.064 0.000) 10.078 3.809 ( 9.865 2.064 0.000) 10.078 4.990 ( -0.112 5.987 -0.000) 5.988 4.990 ( 0.112 5.987 0.000) 5.988 5.272 ( -1.862 4.614 0.000) 4.976 5.272 ( 1.862 4.614 0.000) 4.976 5.557 ( -2.503 0.226 0.000) 2.513 5.557 ( 2.503 0.226 0.000) 2.513 5.962 ( -4.600 6.085 0.000) 7.628 5.962 ( 4.600 6.085 0.000) 7.628 9.085 ( -17.682 -17.825 0.000) 25.108 9.085 ( 17.682 -17.825 0.000) 25.108 9.292 ( -10.646 -16.827 0.000) 19.912 9.292 ( 10.646 -16.827 0.000) 19.912 15.368 ( -3.029 14.055 0.000) 14.378 15.368 ( 3.029 14.055 0.000) 14.378 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 0.987 0.987 0.000) 1.395 1.970 ( 0.550 0.550 0.000) 0.777 2.393 ( 1.946 1.946 0.000) 2.753 2.420 ( 0.805 0.805 0.000) 1.138 2.859 ( 2.941 2.941 0.000) 4.159 2.904 ( 0.707 0.707 0.000) 1.000 3.280 ( 11.214 11.214 0.000) 15.858 3.496 ( 5.002 5.002 0.000) 7.073 3.688 ( 2.176 2.176 0.000) 3.077 3.944 ( -5.847 -5.847 0.000) 8.269 5.049 ( 3.404 3.404 -0.000) 4.814 5.068 ( 3.001 3.001 0.000) 4.244 5.297 ( 3.829 3.829 0.000) 5.415 5.348 ( 1.544 1.544 0.000) 2.184 5.526 ( 1.645 1.645 0.000) 2.326 5.584 ( -0.616 -0.616 0.000) 0.871 5.971 ( 7.010 7.010 0.000) 9.913 6.083 ( 2.107 2.107 0.000) 2.979 8.666 ( 0.034 0.034 0.000) 0.048 9.013 ( -3.816 -3.816 0.000) 5.396 9.139 ( -19.392 -19.392 0.000) 27.425 9.169 ( -12.715 -12.715 0.000) 17.982 15.486 ( 8.393 8.393 0.000) 11.869 15.546 ( 5.383 5.383 0.000) 7.612 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -0.246 0.637 0.000) 0.683 1.973 ( 0.246 0.637 0.000) 0.683 2.420 ( -0.679 1.429 0.000) 1.582 2.420 ( 0.679 1.429 0.000) 1.582 2.901 ( -1.038 1.752 0.000) 2.036 2.901 ( 1.038 1.752 0.000) 2.036 3.471 ( -6.424 9.496 -0.000) 11.464 3.471 ( 6.424 9.496 0.000) 11.464 3.799 ( -7.411 -2.689 0.000) 7.884 3.799 ( 7.411 -2.689 0.000) 7.884 5.092 ( -0.551 3.617 -0.000) 3.659 5.092 ( 0.551 3.617 0.000) 3.659 5.352 ( -1.264 2.846 0.000) 3.114 5.352 ( 1.264 2.846 0.000) 3.114 5.560 ( -1.559 0.100 0.000) 1.562 5.560 ( 1.559 0.100 0.000) 1.562 6.076 ( -2.832 4.343 0.000) 5.185 6.076 ( 2.832 4.343 0.000) 5.185 8.798 ( -12.113 -8.961 0.000) 15.067 8.798 ( 12.113 -8.961 0.000) 15.067 9.006 ( -3.559 -10.524 0.000) 11.109 9.006 ( 3.559 -10.524 0.000) 11.109 15.587 ( -1.415 7.032 0.000) 7.173 15.587 ( 1.415 7.032 0.000) 7.173 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.65e-08 4.65e-08 2.11e-04 2.11e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.740 ( -0.000 -0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 -0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 -0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 8.710 ( -0.000 -0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.888 ( 0.000 0.000 0.000) 0.000 8.888 ( 0.000 0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 15.660 ( 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 3/20736 10.0 188.711 188.711 170.338 -0.000 -0.000 0.000 3/20736 20.0 54.041 54.041 42.654 -0.000 -0.000 0.000 3/20736 30.0 30.910 30.910 18.732 -0.000 -0.000 0.000 3/20736 40.0 21.225 21.225 11.107 -0.000 -0.000 0.000 3/20736 50.0 16.054 16.054 7.643 -0.000 -0.000 0.000 3/20736 60.0 12.973 12.973 5.757 -0.000 -0.000 0.000 3/20736 70.0 10.993 10.993 4.602 -0.000 -0.000 0.000 3/20736 80.0 9.648 9.648 3.835 -0.000 -0.000 0.000 3/20736 90.0 8.691 8.691 3.292 -0.000 -0.000 0.000 3/20736 100.0 7.977 7.977 2.889 -0.000 -0.000 0.000 3/20736 110.0 7.422 7.422 2.579 -0.000 -0.000 0.000 3/20736 120.0 6.972 6.972 2.332 -0.000 -0.000 0.000 3/20736 130.0 6.595 6.595 2.132 -0.000 -0.000 0.000 3/20736 140.0 6.269 6.269 1.965 -0.000 -0.000 0.000 3/20736 150.0 5.982 5.982 1.824 -0.000 -0.000 0.000 3/20736 160.0 5.725 5.725 1.703 -0.000 -0.000 0.000 3/20736 170.0 5.491 5.491 1.598 -0.000 -0.000 0.000 3/20736 180.0 5.276 5.276 1.506 -0.000 -0.000 0.000 3/20736 190.0 5.078 5.078 1.424 -0.000 -0.000 0.000 3/20736 200.0 4.894 4.894 1.351 -0.000 -0.000 0.000 3/20736 210.0 4.722 4.722 1.286 -0.000 -0.000 0.000 3/20736 220.0 4.561 4.561 1.226 -0.000 -0.000 0.000 3/20736 230.0 4.410 4.410 1.173 -0.000 -0.000 0.000 3/20736 240.0 4.268 4.268 1.123 -0.000 -0.000 0.000 3/20736 250.0 4.134 4.134 1.078 -0.000 -0.000 0.000 3/20736 260.0 4.008 4.008 1.037 -0.000 -0.000 0.000 3/20736 270.0 3.888 3.888 0.998 -0.000 -0.000 0.000 3/20736 280.0 3.775 3.775 0.963 -0.000 -0.000 0.000 3/20736 290.0 3.668 3.668 0.929 -0.000 -0.000 0.000 3/20736 300.0 3.566 3.566 0.899 -0.000 -0.000 0.000 3/20736 310.0 3.469 3.469 0.870 -0.000 -0.000 0.000 3/20736 320.0 3.377 3.377 0.843 -0.000 -0.000 0.000 3/20736 330.0 3.290 3.290 0.817 -0.000 -0.000 0.000 3/20736 340.0 3.207 3.207 0.793 -0.000 -0.000 0.000 3/20736 350.0 3.127 3.127 0.771 -0.000 -0.000 0.000 3/20736 360.0 3.051 3.051 0.749 -0.000 -0.000 0.000 3/20736 370.0 2.979 2.979 0.729 -0.000 -0.000 0.000 3/20736 380.0 2.909 2.909 0.710 -0.000 -0.000 0.000 3/20736 390.0 2.843 2.843 0.692 -0.000 -0.000 0.000 3/20736 400.0 2.780 2.780 0.675 -0.000 -0.000 0.000 3/20736 410.0 2.719 2.719 0.658 -0.000 -0.000 0.000 3/20736 420.0 2.660 2.660 0.643 -0.000 -0.000 0.000 3/20736 430.0 2.604 2.604 0.628 -0.000 -0.000 0.000 3/20736 440.0 2.550 2.550 0.614 -0.000 -0.000 0.000 3/20736 450.0 2.499 2.499 0.600 -0.000 -0.000 0.000 3/20736 460.0 2.449 2.449 0.587 -0.000 -0.000 0.000 3/20736 470.0 2.401 2.401 0.575 -0.000 -0.000 0.000 3/20736 480.0 2.355 2.355 0.563 -0.000 -0.000 0.000 3/20736 490.0 2.310 2.310 0.552 -0.000 -0.000 0.000 3/20736 500.0 2.267 2.267 0.541 -0.000 -0.000 0.000 3/20736 510.0 2.226 2.226 0.530 -0.000 -0.000 0.000 3/20736 520.0 2.186 2.186 0.520 -0.000 -0.000 0.000 3/20736 530.0 2.148 2.148 0.510 -0.000 -0.000 0.000 3/20736 540.0 2.110 2.110 0.501 -0.000 -0.000 0.000 3/20736 550.0 2.074 2.074 0.492 -0.000 -0.000 0.000 3/20736 560.0 2.039 2.039 0.483 -0.000 -0.000 0.000 3/20736 570.0 2.006 2.006 0.474 -0.000 -0.000 0.000 3/20736 580.0 1.973 1.973 0.466 -0.000 -0.000 0.000 3/20736 590.0 1.941 1.941 0.458 -0.000 -0.000 0.000 3/20736 600.0 1.911 1.911 0.451 -0.000 -0.000 0.000 3/20736 610.0 1.881 1.881 0.443 -0.000 -0.000 0.000 3/20736 620.0 1.852 1.852 0.436 -0.000 -0.000 0.000 3/20736 630.0 1.824 1.824 0.429 -0.000 -0.000 0.000 3/20736 640.0 1.797 1.797 0.423 -0.000 -0.000 0.000 3/20736 650.0 1.770 1.770 0.416 -0.000 -0.000 0.000 3/20736 660.0 1.745 1.745 0.410 -0.000 -0.000 0.000 3/20736 670.0 1.720 1.720 0.404 -0.000 -0.000 0.000 3/20736 680.0 1.696 1.696 0.398 -0.000 -0.000 0.000 3/20736 690.0 1.672 1.672 0.392 -0.000 -0.000 0.000 3/20736 700.0 1.649 1.649 0.387 -0.000 -0.000 0.000 3/20736 710.0 1.627 1.627 0.381 -0.000 -0.000 0.000 3/20736 720.0 1.605 1.605 0.376 -0.000 -0.000 0.000 3/20736 730.0 1.584 1.584 0.371 -0.000 -0.000 0.000 3/20736 740.0 1.563 1.563 0.366 -0.000 -0.000 0.000 3/20736 750.0 1.543 1.543 0.361 -0.000 -0.000 0.000 3/20736 760.0 1.523 1.523 0.356 -0.000 -0.000 0.000 3/20736 770.0 1.504 1.504 0.352 -0.000 -0.000 0.000 3/20736 780.0 1.486 1.486 0.347 -0.000 -0.000 0.000 3/20736 790.0 1.467 1.467 0.343 -0.000 -0.000 0.000 3/20736 800.0 1.450 1.450 0.339 -0.000 -0.000 0.000 3/20736 810.0 1.432 1.432 0.334 -0.000 -0.000 0.000 3/20736 820.0 1.415 1.415 0.330 -0.000 -0.000 0.000 3/20736 830.0 1.399 1.399 0.326 -0.000 -0.000 0.000 3/20736 840.0 1.382 1.382 0.322 -0.000 -0.000 0.000 3/20736 850.0 1.367 1.367 0.319 -0.000 -0.000 0.000 3/20736 860.0 1.351 1.351 0.315 -0.000 -0.000 0.000 3/20736 870.0 1.336 1.336 0.311 -0.000 -0.000 0.000 3/20736 880.0 1.321 1.321 0.308 -0.000 -0.000 0.000 3/20736 890.0 1.307 1.307 0.304 -0.000 -0.000 0.000 3/20736 900.0 1.293 1.293 0.301 -0.000 -0.000 0.000 3/20736 910.0 1.279 1.279 0.298 -0.000 -0.000 0.000 3/20736 920.0 1.265 1.265 0.294 -0.000 -0.000 0.000 3/20736 930.0 1.252 1.252 0.291 -0.000 -0.000 0.000 3/20736 940.0 1.239 1.239 0.288 -0.000 -0.000 0.000 3/20736 950.0 1.226 1.226 0.285 -0.000 -0.000 0.000 3/20736 960.0 1.214 1.214 0.282 -0.000 -0.000 0.000 3/20736 970.0 1.201 1.201 0.279 -0.000 -0.000 0.000 3/20736 980.0 1.189 1.189 0.276 -0.000 -0.000 0.000 3/20736 990.0 1.178 1.178 0.274 -0.000 -0.000 0.000 3/20736 1000.0 1.166 1.166 0.271 -0.000 -0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:52:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|