----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:42:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.526412798781047 0.000000000000000 0.000000000000000 b -2.263206399390524 3.919988471759407 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): *1 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 2 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 *3 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 *4 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 5 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 6 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.526412798781047 0.000000000000000 0.000000000000000 b -2.263206399390524 3.919988471759407 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): *1 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 > 1 2 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 > 2 *3 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 > 3 *4 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 > 4 5 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 > 5 6 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.105651195124189 0.000000000000000 0.000000000000000 b -9.052825597562096 15.679953887037628 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): *1 Pb 0.16666666666667 0.08333333333333 0.49996340336211 207.200 > 1 2 Pb 0.41666666666667 0.08333333333333 0.49996340336211 207.200 > 1 3 Pb 0.66666666666667 0.08333333333333 0.49996340336211 207.200 > 1 4 Pb 0.91666666666667 0.08333333333333 0.49996340336211 207.200 > 1 5 Pb 0.16666666666667 0.33333333333333 0.49996340336211 207.200 > 1 6 Pb 0.41666666666667 0.33333333333333 0.49996340336211 207.200 > 1 7 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 > 1 8 Pb 0.91666666666667 0.33333333333333 0.49996340336211 207.200 > 1 9 Pb 0.16666666666667 0.58333333333333 0.49996340336211 207.200 > 1 10 Pb 0.41666666666667 0.58333333333333 0.49996340336211 207.200 > 1 11 Pb 0.66666666666667 0.58333333333333 0.49996340336211 207.200 > 1 12 Pb 0.91666666666667 0.58333333333333 0.49996340336211 207.200 > 1 13 Pb 0.16666666666667 0.83333333333333 0.49996340336211 207.200 > 1 14 Pb 0.41666666666667 0.83333333333333 0.49996340336211 207.200 > 1 15 Pb 0.66666666666667 0.83333333333333 0.49996340336211 207.200 > 1 16 Pb 0.91666666666667 0.83333333333333 0.49996340336211 207.200 > 1 17 Pb 0.08333333333333 0.16666666666667 0.99996340336211 207.200 > 2 18 Pb 0.33333333333333 0.16666666666667 0.99996340336211 207.200 > 2 19 Pb 0.58333333333333 0.16666666666667 0.99996340336211 207.200 > 2 20 Pb 0.83333333333333 0.16666666666667 0.99996340336211 207.200 > 2 21 Pb 0.08333333333333 0.41666666666667 0.99996340336211 207.200 > 2 22 Pb 0.33333333333333 0.41666666666667 0.99996340336211 207.200 > 2 23 Pb 0.58333333333333 0.41666666666667 0.99996340336211 207.200 > 2 24 Pb 0.83333333333333 0.41666666666667 0.99996340336211 207.200 > 2 25 Pb 0.08333333333333 0.66666666666667 0.99996340336211 207.200 > 2 26 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 > 2 27 Pb 0.58333333333333 0.66666666666667 0.99996340336211 207.200 > 2 28 Pb 0.83333333333333 0.66666666666667 0.99996340336211 207.200 > 2 29 Pb 0.08333333333333 0.91666666666667 0.99996340336211 207.200 > 2 30 Pb 0.33333333333333 0.91666666666667 0.99996340336211 207.200 > 2 31 Pb 0.58333333333333 0.91666666666667 0.99996340336211 207.200 > 2 32 Pb 0.83333333333333 0.91666666666667 0.99996340336211 207.200 > 2 *33 I 0.16666666666667 0.08333333333333 0.86692594751568 126.904 > 3 34 I 0.41666666666667 0.08333333333333 0.86692594751568 126.904 > 3 35 I 0.66666666666667 0.08333333333333 0.86692594751568 126.904 > 3 36 I 0.91666666666667 0.08333333333333 0.86692594751568 126.904 > 3 37 I 0.16666666666667 0.33333333333333 0.86692594751568 126.904 > 3 38 I 0.41666666666667 0.33333333333333 0.86692594751568 126.904 > 3 39 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 > 3 40 I 0.91666666666667 0.33333333333333 0.86692594751568 126.904 > 3 41 I 0.16666666666667 0.58333333333333 0.86692594751568 126.904 > 3 42 I 0.41666666666667 0.58333333333333 0.86692594751568 126.904 > 3 43 I 0.66666666666667 0.58333333333333 0.86692594751568 126.904 > 3 44 I 0.91666666666667 0.58333333333333 0.86692594751568 126.904 > 3 45 I 0.16666666666667 0.83333333333333 0.86692594751568 126.904 > 3 46 I 0.41666666666667 0.83333333333333 0.86692594751568 126.904 > 3 47 I 0.66666666666667 0.83333333333333 0.86692594751568 126.904 > 3 48 I 0.91666666666667 0.83333333333333 0.86692594751568 126.904 > 3 *49 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 > 4 50 I 0.25000000000000 0.00000000000000 0.13311064912221 126.904 > 4 51 I 0.50000000000000 0.00000000000000 0.13311064912221 126.904 > 4 52 I 0.75000000000000 0.00000000000000 0.13311064912221 126.904 > 4 53 I 0.00000000000000 0.25000000000000 0.13311064912221 126.904 > 4 54 I 0.25000000000000 0.25000000000000 0.13311064912221 126.904 > 4 55 I 0.50000000000000 0.25000000000000 0.13311064912221 126.904 > 4 56 I 0.75000000000000 0.25000000000000 0.13311064912221 126.904 > 4 57 I 0.00000000000000 0.50000000000000 0.13311064912221 126.904 > 4 58 I 0.25000000000000 0.50000000000000 0.13311064912221 126.904 > 4 59 I 0.50000000000000 0.50000000000000 0.13311064912221 126.904 > 4 60 I 0.75000000000000 0.50000000000000 0.13311064912221 126.904 > 4 61 I 0.00000000000000 0.75000000000000 0.13311064912221 126.904 > 4 62 I 0.25000000000000 0.75000000000000 0.13311064912221 126.904 > 4 63 I 0.50000000000000 0.75000000000000 0.13311064912221 126.904 > 4 64 I 0.75000000000000 0.75000000000000 0.13311064912221 126.904 > 4 65 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 > 5 66 I 0.25000000000000 0.00000000000000 0.63311064912221 126.904 > 5 67 I 0.50000000000000 0.00000000000000 0.63311064912221 126.904 > 5 68 I 0.75000000000000 0.00000000000000 0.63311064912221 126.904 > 5 69 I 0.00000000000000 0.25000000000000 0.63311064912221 126.904 > 5 70 I 0.25000000000000 0.25000000000000 0.63311064912221 126.904 > 5 71 I 0.50000000000000 0.25000000000000 0.63311064912221 126.904 > 5 72 I 0.75000000000000 0.25000000000000 0.63311064912221 126.904 > 5 73 I 0.00000000000000 0.50000000000000 0.63311064912221 126.904 > 5 74 I 0.25000000000000 0.50000000000000 0.63311064912221 126.904 > 5 75 I 0.50000000000000 0.50000000000000 0.63311064912221 126.904 > 5 76 I 0.75000000000000 0.50000000000000 0.63311064912221 126.904 > 5 77 I 0.00000000000000 0.75000000000000 0.63311064912221 126.904 > 5 78 I 0.25000000000000 0.75000000000000 0.63311064912221 126.904 > 5 79 I 0.50000000000000 0.75000000000000 0.63311064912221 126.904 > 5 80 I 0.75000000000000 0.75000000000000 0.63311064912221 126.904 > 5 81 I 0.08333333333333 0.16666666666667 0.36692594751568 126.904 > 6 82 I 0.33333333333333 0.16666666666667 0.36692594751568 126.904 > 6 83 I 0.58333333333333 0.16666666666667 0.36692594751568 126.904 > 6 84 I 0.83333333333333 0.16666666666667 0.36692594751568 126.904 > 6 85 I 0.08333333333333 0.41666666666667 0.36692594751568 126.904 > 6 86 I 0.33333333333333 0.41666666666667 0.36692594751568 126.904 > 6 87 I 0.58333333333333 0.41666666666667 0.36692594751568 126.904 > 6 88 I 0.83333333333333 0.41666666666667 0.36692594751568 126.904 > 6 89 I 0.08333333333333 0.66666666666667 0.36692594751568 126.904 > 6 90 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 > 6 91 I 0.58333333333333 0.66666666666667 0.36692594751568 126.904 > 6 92 I 0.83333333333333 0.66666666666667 0.36692594751568 126.904 > 6 93 I 0.08333333333333 0.91666666666667 0.36692594751568 126.904 > 6 94 I 0.33333333333333 0.91666666666667 0.36692594751568 126.904 > 6 95 I 0.58333333333333 0.91666666666667 0.36692594751568 126.904 > 6 96 I 0.83333333333333 0.91666666666667 0.36692594751568 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0902818 -0.0000000 0.0000000 0.0000000 7.0902818 0.0000000 0.0000000 0.0000000 5.2647556 -------------------------- Born effective charges -------------------------- 1 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 2 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 3 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 4 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 5 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 6 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 267 Number of blocks in projector: 222 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (267, 261), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (57, 54), data: True |-- (82, 82), data: True |-- (120, 117), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.170 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.177 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 267 Number of blocks in projector: 222 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 57 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (267, 261), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (57, 54), data: True |-- (82, 82), data: True |-- (120, 117), 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 17:42:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:42:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.526412798781047 0.000000000000000 0.000000000000000 b -2.263206399390524 3.919988471759407 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): 1 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 2 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 3 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 4 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 5 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 6 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.105651195124189 0.000000000000000 0.000000000000000 b -9.052825597562096 15.679953887037628 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): 1 Pb 0.16666666666667 0.08333333333333 0.49996340336211 207.200 > 1 2 Pb 0.41666666666667 0.08333333333333 0.49996340336211 207.200 > 1 3 Pb 0.66666666666667 0.08333333333333 0.49996340336211 207.200 > 1 4 Pb 0.91666666666667 0.08333333333333 0.49996340336211 207.200 > 1 5 Pb 0.16666666666667 0.33333333333333 0.49996340336211 207.200 > 1 6 Pb 0.41666666666667 0.33333333333333 0.49996340336211 207.200 > 1 7 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 > 1 8 Pb 0.91666666666667 0.33333333333333 0.49996340336211 207.200 > 1 9 Pb 0.16666666666667 0.58333333333333 0.49996340336211 207.200 > 1 10 Pb 0.41666666666667 0.58333333333333 0.49996340336211 207.200 > 1 11 Pb 0.66666666666667 0.58333333333333 0.49996340336211 207.200 > 1 12 Pb 0.91666666666667 0.58333333333333 0.49996340336211 207.200 > 1 13 Pb 0.16666666666667 0.83333333333333 0.49996340336211 207.200 > 1 14 Pb 0.41666666666667 0.83333333333333 0.49996340336211 207.200 > 1 15 Pb 0.66666666666667 0.83333333333333 0.49996340336211 207.200 > 1 16 Pb 0.91666666666667 0.83333333333333 0.49996340336211 207.200 > 1 17 Pb 0.08333333333333 0.16666666666667 0.99996340336211 207.200 > 17 18 Pb 0.33333333333333 0.16666666666667 0.99996340336211 207.200 > 17 19 Pb 0.58333333333333 0.16666666666667 0.99996340336211 207.200 > 17 20 Pb 0.83333333333333 0.16666666666667 0.99996340336211 207.200 > 17 21 Pb 0.08333333333333 0.41666666666667 0.99996340336211 207.200 > 17 22 Pb 0.33333333333333 0.41666666666667 0.99996340336211 207.200 > 17 23 Pb 0.58333333333333 0.41666666666667 0.99996340336211 207.200 > 17 24 Pb 0.83333333333333 0.41666666666667 0.99996340336211 207.200 > 17 25 Pb 0.08333333333333 0.66666666666667 0.99996340336211 207.200 > 17 26 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 > 17 27 Pb 0.58333333333333 0.66666666666667 0.99996340336211 207.200 > 17 28 Pb 0.83333333333333 0.66666666666667 0.99996340336211 207.200 > 17 29 Pb 0.08333333333333 0.91666666666667 0.99996340336211 207.200 > 17 30 Pb 0.33333333333333 0.91666666666667 0.99996340336211 207.200 > 17 31 Pb 0.58333333333333 0.91666666666667 0.99996340336211 207.200 > 17 32 Pb 0.83333333333333 0.91666666666667 0.99996340336211 207.200 > 17 33 I 0.16666666666667 0.08333333333333 0.86692594751568 126.904 > 33 34 I 0.41666666666667 0.08333333333333 0.86692594751568 126.904 > 33 35 I 0.66666666666667 0.08333333333333 0.86692594751568 126.904 > 33 36 I 0.91666666666667 0.08333333333333 0.86692594751568 126.904 > 33 37 I 0.16666666666667 0.33333333333333 0.86692594751568 126.904 > 33 38 I 0.41666666666667 0.33333333333333 0.86692594751568 126.904 > 33 39 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 > 33 40 I 0.91666666666667 0.33333333333333 0.86692594751568 126.904 > 33 41 I 0.16666666666667 0.58333333333333 0.86692594751568 126.904 > 33 42 I 0.41666666666667 0.58333333333333 0.86692594751568 126.904 > 33 43 I 0.66666666666667 0.58333333333333 0.86692594751568 126.904 > 33 44 I 0.91666666666667 0.58333333333333 0.86692594751568 126.904 > 33 45 I 0.16666666666667 0.83333333333333 0.86692594751568 126.904 > 33 46 I 0.41666666666667 0.83333333333333 0.86692594751568 126.904 > 33 47 I 0.66666666666667 0.83333333333333 0.86692594751568 126.904 > 33 48 I 0.91666666666667 0.83333333333333 0.86692594751568 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.13311064912221 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.13311064912221 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.13311064912221 126.904 > 49 53 I 0.00000000000000 0.25000000000000 0.13311064912221 126.904 > 49 54 I 0.25000000000000 0.25000000000000 0.13311064912221 126.904 > 49 55 I 0.50000000000000 0.25000000000000 0.13311064912221 126.904 > 49 56 I 0.75000000000000 0.25000000000000 0.13311064912221 126.904 > 49 57 I 0.00000000000000 0.50000000000000 0.13311064912221 126.904 > 49 58 I 0.25000000000000 0.50000000000000 0.13311064912221 126.904 > 49 59 I 0.50000000000000 0.50000000000000 0.13311064912221 126.904 > 49 60 I 0.75000000000000 0.50000000000000 0.13311064912221 126.904 > 49 61 I 0.00000000000000 0.75000000000000 0.13311064912221 126.904 > 49 62 I 0.25000000000000 0.75000000000000 0.13311064912221 126.904 > 49 63 I 0.50000000000000 0.75000000000000 0.13311064912221 126.904 > 49 64 I 0.75000000000000 0.75000000000000 0.13311064912221 126.904 > 49 65 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 > 65 66 I 0.25000000000000 0.00000000000000 0.63311064912221 126.904 > 65 67 I 0.50000000000000 0.00000000000000 0.63311064912221 126.904 > 65 68 I 0.75000000000000 0.00000000000000 0.63311064912221 126.904 > 65 69 I 0.00000000000000 0.25000000000000 0.63311064912221 126.904 > 65 70 I 0.25000000000000 0.25000000000000 0.63311064912221 126.904 > 65 71 I 0.50000000000000 0.25000000000000 0.63311064912221 126.904 > 65 72 I 0.75000000000000 0.25000000000000 0.63311064912221 126.904 > 65 73 I 0.00000000000000 0.50000000000000 0.63311064912221 126.904 > 65 74 I 0.25000000000000 0.50000000000000 0.63311064912221 126.904 > 65 75 I 0.50000000000000 0.50000000000000 0.63311064912221 126.904 > 65 76 I 0.75000000000000 0.50000000000000 0.63311064912221 126.904 > 65 77 I 0.00000000000000 0.75000000000000 0.63311064912221 126.904 > 65 78 I 0.25000000000000 0.75000000000000 0.63311064912221 126.904 > 65 79 I 0.50000000000000 0.75000000000000 0.63311064912221 126.904 > 65 80 I 0.75000000000000 0.75000000000000 0.63311064912221 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.36692594751568 126.904 > 81 82 I 0.33333333333333 0.16666666666667 0.36692594751568 126.904 > 81 83 I 0.58333333333333 0.16666666666667 0.36692594751568 126.904 > 81 84 I 0.83333333333333 0.16666666666667 0.36692594751568 126.904 > 81 85 I 0.08333333333333 0.41666666666667 0.36692594751568 126.904 > 81 86 I 0.33333333333333 0.41666666666667 0.36692594751568 126.904 > 81 87 I 0.58333333333333 0.41666666666667 0.36692594751568 126.904 > 81 88 I 0.83333333333333 0.41666666666667 0.36692594751568 126.904 > 81 89 I 0.08333333333333 0.66666666666667 0.36692594751568 126.904 > 81 90 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 > 81 91 I 0.58333333333333 0.66666666666667 0.36692594751568 126.904 > 81 92 I 0.83333333333333 0.66666666666667 0.36692594751568 126.904 > 81 93 I 0.08333333333333 0.91666666666667 0.36692594751568 126.904 > 81 94 I 0.33333333333333 0.91666666666667 0.36692594751568 126.904 > 81 95 I 0.58333333333333 0.91666666666667 0.36692594751568 126.904 > 81 96 I 0.83333333333333 0.91666666666667 0.36692594751568 126.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0902818 -0.0000000 0.0000000 0.0000000 7.0902818 0.0000000 0.0000000 0.0000000 5.2647556 -------------------------- Born effective charges -------------------------- 1 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 2 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 3 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 4 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 5 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 6 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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: 0.00000156 (xzx) 0.00000156 (xzx) 0.00000156 (xxz) 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 17:42:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:42:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.526412798781047 0.000000000000000 0.000000000000000 b -2.263206399390524 3.919988471759407 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): 1 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 2 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 3 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 4 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 5 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 6 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.105651195124189 0.000000000000000 0.000000000000000 b -9.052825597562096 15.679953887037628 0.000000000000000 c 0.000000000000000 0.000000000000000 14.028419990000000 Atomic positions (fractional): 1 Pb 0.16666666666667 0.08333333333333 0.49996340336211 207.200 > 1 2 Pb 0.41666666666667 0.08333333333333 0.49996340336211 207.200 > 1 3 Pb 0.66666666666667 0.08333333333333 0.49996340336211 207.200 > 1 4 Pb 0.91666666666667 0.08333333333333 0.49996340336211 207.200 > 1 5 Pb 0.16666666666667 0.33333333333333 0.49996340336211 207.200 > 1 6 Pb 0.41666666666667 0.33333333333333 0.49996340336211 207.200 > 1 7 Pb 0.66666666666667 0.33333333333333 0.49996340336211 207.200 > 1 8 Pb 0.91666666666667 0.33333333333333 0.49996340336211 207.200 > 1 9 Pb 0.16666666666667 0.58333333333333 0.49996340336211 207.200 > 1 10 Pb 0.41666666666667 0.58333333333333 0.49996340336211 207.200 > 1 11 Pb 0.66666666666667 0.58333333333333 0.49996340336211 207.200 > 1 12 Pb 0.91666666666667 0.58333333333333 0.49996340336211 207.200 > 1 13 Pb 0.16666666666667 0.83333333333333 0.49996340336211 207.200 > 1 14 Pb 0.41666666666667 0.83333333333333 0.49996340336211 207.200 > 1 15 Pb 0.66666666666667 0.83333333333333 0.49996340336211 207.200 > 1 16 Pb 0.91666666666667 0.83333333333333 0.49996340336211 207.200 > 1 17 Pb 0.08333333333333 0.16666666666667 0.99996340336211 207.200 > 17 18 Pb 0.33333333333333 0.16666666666667 0.99996340336211 207.200 > 17 19 Pb 0.58333333333333 0.16666666666667 0.99996340336211 207.200 > 17 20 Pb 0.83333333333333 0.16666666666667 0.99996340336211 207.200 > 17 21 Pb 0.08333333333333 0.41666666666667 0.99996340336211 207.200 > 17 22 Pb 0.33333333333333 0.41666666666667 0.99996340336211 207.200 > 17 23 Pb 0.58333333333333 0.41666666666667 0.99996340336211 207.200 > 17 24 Pb 0.83333333333333 0.41666666666667 0.99996340336211 207.200 > 17 25 Pb 0.08333333333333 0.66666666666667 0.99996340336211 207.200 > 17 26 Pb 0.33333333333333 0.66666666666667 0.99996340336211 207.200 > 17 27 Pb 0.58333333333333 0.66666666666667 0.99996340336211 207.200 > 17 28 Pb 0.83333333333333 0.66666666666667 0.99996340336211 207.200 > 17 29 Pb 0.08333333333333 0.91666666666667 0.99996340336211 207.200 > 17 30 Pb 0.33333333333333 0.91666666666667 0.99996340336211 207.200 > 17 31 Pb 0.58333333333333 0.91666666666667 0.99996340336211 207.200 > 17 32 Pb 0.83333333333333 0.91666666666667 0.99996340336211 207.200 > 17 33 I 0.16666666666667 0.08333333333333 0.86692594751568 126.904 > 33 34 I 0.41666666666667 0.08333333333333 0.86692594751568 126.904 > 33 35 I 0.66666666666667 0.08333333333333 0.86692594751568 126.904 > 33 36 I 0.91666666666667 0.08333333333333 0.86692594751568 126.904 > 33 37 I 0.16666666666667 0.33333333333333 0.86692594751568 126.904 > 33 38 I 0.41666666666667 0.33333333333333 0.86692594751568 126.904 > 33 39 I 0.66666666666667 0.33333333333333 0.86692594751568 126.904 > 33 40 I 0.91666666666667 0.33333333333333 0.86692594751568 126.904 > 33 41 I 0.16666666666667 0.58333333333333 0.86692594751568 126.904 > 33 42 I 0.41666666666667 0.58333333333333 0.86692594751568 126.904 > 33 43 I 0.66666666666667 0.58333333333333 0.86692594751568 126.904 > 33 44 I 0.91666666666667 0.58333333333333 0.86692594751568 126.904 > 33 45 I 0.16666666666667 0.83333333333333 0.86692594751568 126.904 > 33 46 I 0.41666666666667 0.83333333333333 0.86692594751568 126.904 > 33 47 I 0.66666666666667 0.83333333333333 0.86692594751568 126.904 > 33 48 I 0.91666666666667 0.83333333333333 0.86692594751568 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.13311064912221 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.13311064912221 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.13311064912221 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.13311064912221 126.904 > 49 53 I 0.00000000000000 0.25000000000000 0.13311064912221 126.904 > 49 54 I 0.25000000000000 0.25000000000000 0.13311064912221 126.904 > 49 55 I 0.50000000000000 0.25000000000000 0.13311064912221 126.904 > 49 56 I 0.75000000000000 0.25000000000000 0.13311064912221 126.904 > 49 57 I 0.00000000000000 0.50000000000000 0.13311064912221 126.904 > 49 58 I 0.25000000000000 0.50000000000000 0.13311064912221 126.904 > 49 59 I 0.50000000000000 0.50000000000000 0.13311064912221 126.904 > 49 60 I 0.75000000000000 0.50000000000000 0.13311064912221 126.904 > 49 61 I 0.00000000000000 0.75000000000000 0.13311064912221 126.904 > 49 62 I 0.25000000000000 0.75000000000000 0.13311064912221 126.904 > 49 63 I 0.50000000000000 0.75000000000000 0.13311064912221 126.904 > 49 64 I 0.75000000000000 0.75000000000000 0.13311064912221 126.904 > 49 65 I 0.00000000000000 0.00000000000000 0.63311064912221 126.904 > 65 66 I 0.25000000000000 0.00000000000000 0.63311064912221 126.904 > 65 67 I 0.50000000000000 0.00000000000000 0.63311064912221 126.904 > 65 68 I 0.75000000000000 0.00000000000000 0.63311064912221 126.904 > 65 69 I 0.00000000000000 0.25000000000000 0.63311064912221 126.904 > 65 70 I 0.25000000000000 0.25000000000000 0.63311064912221 126.904 > 65 71 I 0.50000000000000 0.25000000000000 0.63311064912221 126.904 > 65 72 I 0.75000000000000 0.25000000000000 0.63311064912221 126.904 > 65 73 I 0.00000000000000 0.50000000000000 0.63311064912221 126.904 > 65 74 I 0.25000000000000 0.50000000000000 0.63311064912221 126.904 > 65 75 I 0.50000000000000 0.50000000000000 0.63311064912221 126.904 > 65 76 I 0.75000000000000 0.50000000000000 0.63311064912221 126.904 > 65 77 I 0.00000000000000 0.75000000000000 0.63311064912221 126.904 > 65 78 I 0.25000000000000 0.75000000000000 0.63311064912221 126.904 > 65 79 I 0.50000000000000 0.75000000000000 0.63311064912221 126.904 > 65 80 I 0.75000000000000 0.75000000000000 0.63311064912221 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.36692594751568 126.904 > 81 82 I 0.33333333333333 0.16666666666667 0.36692594751568 126.904 > 81 83 I 0.58333333333333 0.16666666666667 0.36692594751568 126.904 > 81 84 I 0.83333333333333 0.16666666666667 0.36692594751568 126.904 > 81 85 I 0.08333333333333 0.41666666666667 0.36692594751568 126.904 > 81 86 I 0.33333333333333 0.41666666666667 0.36692594751568 126.904 > 81 87 I 0.58333333333333 0.41666666666667 0.36692594751568 126.904 > 81 88 I 0.83333333333333 0.41666666666667 0.36692594751568 126.904 > 81 89 I 0.08333333333333 0.66666666666667 0.36692594751568 126.904 > 81 90 I 0.33333333333333 0.66666666666667 0.36692594751568 126.904 > 81 91 I 0.58333333333333 0.66666666666667 0.36692594751568 126.904 > 81 92 I 0.83333333333333 0.66666666666667 0.36692594751568 126.904 > 81 93 I 0.08333333333333 0.91666666666667 0.36692594751568 126.904 > 81 94 I 0.33333333333333 0.91666666666667 0.36692594751568 126.904 > 81 95 I 0.58333333333333 0.91666666666667 0.36692594751568 126.904 > 81 96 I 0.83333333333333 0.91666666666667 0.36692594751568 126.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0902818 -0.0000000 0.0000000 0.0000000 7.0902818 0.0000000 0.0000000 0.0000000 5.2647556 -------------------------- Born effective charges -------------------------- 1 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 2 Pb 4.0798366 0.0000000 0.0000000 0.0000000 4.0798366 0.0000000 0.0000000 0.0000000 1.8197412 3 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 4 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 5 I -2.0578576 -0.0000000 0.0000000 0.0000000 -2.0578576 0.0000000 0.0000000 0.0000000 -0.9083034 6 I -2.0219790 -0.0000000 0.0000000 0.0000000 -2.0219790 0.0000000 0.0000000 0.0000000 -0.9114378 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000156 (xzx) 0.00000156 (xzx) 0.00000156 (xxz) 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 ... [ 13 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 265, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 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 0.396 ( 0.000 -0.000 -0.000) 0.000 0.396 ( -0.000 -0.000 0.000) 0.000 0.687 ( -0.000 0.000 -0.000) 0.000 1.870 ( -0.000 -0.000 -0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 -0.000) 0.000 2.258 ( 0.000 -0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 -0.000) 0.000 2.654 ( 0.000 0.000 -0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 -0.000 0.000) 0.000 3.699 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.156 ( 7.106 4.103 0.000) 8.205 0.240 ( 9.867 5.697 0.000) 11.394 0.409 ( 17.324 10.002 0.000) 20.004 0.452 ( 4.388 2.534 0.000) 5.067 0.561 ( 11.235 6.487 0.000) 12.973 0.673 ( -1.204 -0.695 0.000) 1.390 1.877 ( 0.628 0.363 0.000) 0.725 1.972 ( 0.632 0.365 0.000) 0.730 2.177 ( 16.061 9.273 0.000) 18.545 2.237 ( -1.669 -0.963 0.000) 1.927 2.261 ( -0.040 -0.023 0.000) 0.046 2.271 ( -1.553 -0.897 0.000) 1.794 2.278 ( -1.092 -0.631 0.000) 1.261 2.640 ( -1.081 -0.624 0.000) 1.249 2.751 ( -2.401 -1.386 0.000) 2.773 3.288 ( -0.242 -0.139 0.000) 0.279 3.348 ( -4.617 -2.666 0.000) 5.331 3.627 ( -5.990 -3.458 0.000) 6.917 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 7.385 4.264 0.000) 8.528 0.435 ( 7.239 4.179 0.000) 8.359 0.565 ( 5.019 2.898 0.000) 5.795 0.629 ( -2.727 -1.575 0.000) 3.149 0.768 ( 13.821 7.979 0.000) 15.959 0.806 ( 9.632 5.561 0.000) 11.122 1.890 ( 0.108 0.062 0.000) 0.125 1.981 ( -0.178 -0.103 0.000) 0.206 2.197 ( -1.326 -0.765 0.000) 1.531 2.215 ( -2.945 -1.700 0.000) 3.400 2.244 ( -1.872 -1.081 0.000) 2.162 2.253 ( -0.739 -0.427 0.000) 0.853 2.545 ( 11.824 6.827 0.000) 13.653 2.625 ( 2.013 1.162 0.000) 2.325 2.683 ( -3.289 -1.899 0.000) 3.798 3.205 ( -7.395 -4.270 0.000) 8.540 3.251 ( -4.241 -2.449 0.000) 4.897 3.470 ( -6.174 -3.565 0.000) 7.130 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 3.506 2.024 0.000) 4.049 0.563 ( -0.924 -0.534 0.000) 1.067 0.568 ( 4.568 2.637 0.000) 5.275 0.668 ( 4.079 2.355 0.000) 4.710 0.971 ( 5.824 3.363 0.000) 6.725 1.039 ( 9.279 5.357 0.000) 10.715 1.867 ( -1.976 -1.141 0.000) 2.282 1.959 ( -1.589 -0.917 0.000) 1.835 2.141 ( -3.523 -2.034 0.000) 4.068 2.182 ( -3.295 -1.902 0.000) 3.805 2.196 ( 1.083 0.625 0.000) 1.251 2.251 ( 0.482 0.278 0.000) 0.556 2.587 ( -0.409 -0.236 0.000) 0.472 2.619 ( -1.822 -1.052 0.000) 2.104 2.772 ( 0.668 0.386 0.000) 0.772 3.060 ( -11.080 -6.397 0.000) 12.794 3.077 ( -1.679 -0.969 0.000) 1.939 3.397 ( -1.144 -0.660 0.000) 1.321 ======================= Grid point 4 (5/63) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -1.226 -0.708 0.000) 1.416 0.653 ( 3.231 1.865 0.000) 3.730 0.655 ( 5.108 2.949 0.000) 5.898 0.750 ( 3.179 1.835 0.000) 3.671 1.086 ( 4.755 2.745 0.000) 5.491 1.199 ( 5.112 2.952 0.000) 5.903 1.823 ( -1.467 -0.847 0.000) 1.694 1.925 ( -1.076 -0.621 0.000) 1.242 2.057 ( -3.985 -2.301 0.000) 4.601 2.104 ( -3.626 -2.094 0.000) 4.187 2.221 ( 0.642 0.371 0.000) 0.742 2.265 ( 0.509 0.294 0.000) 0.588 2.568 ( -1.245 -0.719 0.000) 1.438 2.606 ( -0.252 -0.146 0.000) 0.291 2.650 ( -7.427 -4.288 0.000) 8.576 2.796 ( -10.863 -6.272 0.000) 12.543 3.126 ( 3.006 1.736 0.000) 3.472 3.378 ( -0.928 -0.536 0.000) 1.072 ======================= Grid point 5 (6/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 5.642 3.258 0.000) 6.515 0.722 ( 2.880 1.663 0.000) 3.325 0.739 ( 2.084 1.203 0.000) 2.407 0.814 ( 2.408 1.390 0.000) 2.780 1.195 ( 4.734 2.733 0.000) 5.467 1.286 ( 2.877 1.661 0.000) 3.322 1.808 ( -0.007 -0.004 0.000) 0.008 1.915 ( 0.097 0.056 0.000) 0.112 1.959 ( -4.385 -2.532 0.000) 5.063 2.008 ( -4.870 -2.812 0.000) 5.624 2.219 ( -0.689 -0.398 0.000) 0.796 2.267 ( -0.335 -0.194 0.000) 0.387 2.480 ( -5.251 -3.032 0.000) 6.063 2.522 ( -3.990 -2.304 0.000) 4.608 2.607 ( -0.813 -0.469 0.000) 0.938 2.639 ( -1.878 -1.084 0.000) 2.169 3.172 ( 1.183 0.683 0.000) 1.366 3.349 ( -1.587 -0.916 0.000) 1.833 ======================= Grid point 6 (7/63) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 5.032 2.905 0.000) 5.810 0.746 ( -1.283 -0.741 0.000) 1.482 0.774 ( 1.346 0.777 0.000) 1.554 0.854 ( 0.984 0.568 0.000) 1.137 1.281 ( 2.268 1.310 0.000) 2.619 1.332 ( 1.065 0.615 0.000) 1.230 1.813 ( 0.261 0.151 0.000) 0.301 1.880 ( -2.079 -1.200 0.000) 2.400 1.909 ( -2.891 -1.669 0.000) 3.338 1.921 ( 0.267 0.154 0.000) 0.308 2.202 ( -0.513 -0.296 0.000) 0.592 2.256 ( -0.438 -0.253 0.000) 0.506 2.404 ( -1.582 -0.913 0.000) 1.826 2.454 ( -1.517 -0.876 0.000) 1.752 2.596 ( -0.166 -0.096 0.000) 0.191 2.628 ( -0.097 -0.056 0.000) 0.112 3.189 ( 0.374 0.216 0.000) 0.432 3.316 ( -0.996 -0.575 0.000) 1.151 ======================= Grid point 14 (8/63) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 4.026 6.973 0.000) 8.052 0.420 ( 5.779 10.010 0.000) 11.558 0.550 ( 3.835 6.642 0.000) 7.669 0.644 ( -1.359 -2.353 0.000) 2.717 0.665 ( 8.113 14.053 0.000) 16.227 0.732 ( 5.394 9.343 0.000) 10.788 1.895 ( 0.761 1.319 0.000) 1.523 1.985 ( 0.468 0.811 0.000) 0.937 2.207 ( -1.114 -1.929 0.000) 2.227 2.235 ( -1.490 -2.581 0.000) 2.980 2.247 ( -0.815 -1.412 0.000) 1.630 2.258 ( -0.687 -1.190 0.000) 1.374 2.458 ( 9.159 15.864 0.000) 18.318 2.622 ( -0.323 -0.559 0.000) 0.646 2.702 ( -1.985 -3.437 0.000) 3.969 3.248 ( -4.182 -7.244 0.000) 8.365 3.285 ( -0.277 -0.479 0.000) 0.553 3.497 ( -5.248 -9.090 0.000) 10.496 ======================= Grid point 15 (9/63) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 5.336 5.046 0.000) 7.344 0.569 ( -1.060 0.072 0.000) 1.063 0.597 ( 0.734 6.140 0.000) 6.183 0.677 ( 2.324 7.685 0.000) 8.028 0.896 ( 6.209 4.165 0.000) 7.477 0.928 ( 9.556 7.203 0.000) 11.967 1.914 ( -1.326 2.414 0.000) 2.755 1.989 ( -1.211 0.704 0.000) 1.401 2.171 ( -2.010 -2.202 0.000) 2.982 2.182 ( -0.425 -1.071 0.000) 1.153 2.207 ( -1.914 -2.482 0.000) 3.134 2.239 ( 0.224 -0.934 0.000) 0.961 2.585 ( -0.093 -0.605 0.000) 0.612 2.630 ( -2.057 -3.281 0.000) 3.873 2.755 ( 6.076 8.951 0.000) 10.818 3.086 ( -4.747 -7.732 0.000) 9.073 3.205 ( -10.419 -2.515 0.000) 10.719 3.349 ( 1.369 -8.124 0.000) 8.238 ======================= Grid point 16 (10/63) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -2.839 -1.404 0.000) 3.167 0.576 ( 5.752 1.901 0.000) 6.058 0.699 ( -0.245 9.360 0.000) 9.363 0.774 ( 0.422 7.425 0.000) 7.437 1.024 ( 5.467 2.330 0.000) 5.943 1.123 ( 7.097 3.399 0.000) 7.869 1.892 ( -4.093 3.250 0.000) 5.227 1.959 ( -2.526 0.410 0.000) 2.559 2.104 ( -3.391 -1.168 0.000) 3.587 2.139 ( -2.962 -2.308 0.000) 3.755 2.198 ( 1.988 -0.328 0.000) 2.015 2.247 ( 1.277 -0.676 0.000) 1.445 2.568 ( -0.650 -1.970 0.000) 2.075 2.591 ( 0.607 -1.530 0.000) 1.645 2.762 ( -8.707 -1.362 0.000) 8.812 2.949 ( -13.206 -4.888 0.000) 14.081 3.049 ( 5.571 -2.132 0.000) 5.965 3.331 ( 2.760 -5.567 0.000) 6.214 ======================= Grid point 17 (11/63) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 2.171 2.241 0.000) 3.120 0.686 ( 4.637 1.016 0.000) 4.747 0.775 ( -1.297 9.040 0.000) 9.132 0.842 ( -0.432 6.655 0.000) 6.669 1.139 ( 5.156 2.864 0.000) 5.898 1.242 ( 4.275 1.670 0.000) 4.590 1.860 ( -3.252 3.662 0.000) 4.898 1.923 ( -1.583 -0.501 0.000) 1.661 2.035 ( -4.608 0.869 0.000) 4.690 2.060 ( -4.009 -2.077 0.000) 4.515 2.218 ( 0.483 -0.530 0.000) 0.717 2.259 ( 0.810 -0.823 0.000) 1.154 2.537 ( -1.481 -2.017 0.000) 2.503 2.571 ( -5.050 -2.360 0.000) 5.574 2.607 ( -1.834 -1.082 0.000) 2.129 2.707 ( -9.240 -2.918 0.000) 9.690 3.117 ( 4.256 -2.443 0.000) 4.907 3.316 ( 1.723 -5.409 0.000) 5.676 ======================= Grid point 18 (12/63) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 5.939 3.359 0.000) 6.823 0.738 ( 1.210 -1.062 0.000) 1.610 0.833 ( -2.099 8.491 0.000) 8.747 0.891 ( -1.159 5.898 0.000) 6.011 1.245 ( 3.807 2.233 0.000) 4.414 1.309 ( 2.343 0.589 0.000) 2.416 1.856 ( -1.503 3.626 0.000) 3.925 1.888 ( -1.261 -2.006 0.000) 2.369 1.957 ( -5.146 -1.028 0.000) 5.248 1.984 ( -4.149 3.617 0.000) 5.504 2.210 ( -0.556 -0.340 0.000) 0.651 2.255 ( -0.054 -0.922 0.000) 0.924 2.445 ( -4.301 -0.501 0.000) 4.331 2.491 ( -3.371 -0.485 0.000) 3.405 2.591 ( -0.162 -1.103 0.000) 1.115 2.619 ( -0.177 -1.187 0.000) 1.200 3.149 ( 2.817 -2.898 0.000) 4.041 3.286 ( 1.122 -5.288 0.000) 5.406 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.484 -0.837 0.000) 0.967 0.722 ( 0.612 -1.061 0.000) 1.225 0.860 ( -4.127 7.148 0.000) 8.254 0.911 ( -2.779 4.813 0.000) 5.557 1.292 ( 0.093 -0.161 0.000) 0.186 1.332 ( 0.380 -0.659 0.000) 0.761 1.861 ( 0.089 -0.154 0.000) 0.177 1.880 ( 0.641 -1.111 0.000) 1.283 1.883 ( -3.325 5.760 0.000) 6.651 1.971 ( -2.597 4.498 0.000) 5.193 2.202 ( -0.161 0.279 0.000) 0.322 2.248 ( 0.296 -0.513 0.000) 0.592 2.408 ( -0.807 1.399 0.000) 1.615 2.459 ( -0.843 1.460 0.000) 1.686 2.586 ( 0.501 -0.867 0.000) 1.002 2.615 ( 0.649 -1.124 0.000) 1.298 3.159 ( 1.829 -3.168 0.000) 3.658 3.266 ( 2.544 -4.406 0.000) 5.088 ======================= Grid point 29 (14/63) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -2.026 -3.509 0.000) 4.051 0.517 ( 2.979 5.160 0.000) 5.958 0.769 ( 4.483 7.765 0.000) 8.966 0.826 ( 3.831 6.636 0.000) 7.663 0.972 ( 2.483 4.300 0.000) 4.965 1.064 ( 3.833 6.640 0.000) 7.667 1.965 ( 0.996 1.726 0.000) 1.992 1.985 ( -0.884 -1.531 0.000) 1.767 2.136 ( -0.739 -1.280 0.000) 1.478 2.153 ( -1.650 -2.858 0.000) 3.300 2.170 ( 0.098 0.170 0.000) 0.196 2.225 ( -0.138 -0.239 0.000) 0.276 2.564 ( -1.713 -2.967 0.000) 3.426 2.572 ( -0.375 -0.650 0.000) 0.751 2.906 ( 2.927 5.070 0.000) 5.855 2.912 ( -4.978 -8.622 0.000) 9.955 3.091 ( -6.020 -10.427 0.000) 12.040 3.228 ( -1.454 -2.519 0.000) 2.909 ======================= Grid point 30 (15/63) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -0.401 1.422 0.000) 1.477 0.618 ( 4.261 2.115 0.000) 4.757 0.892 ( 0.215 9.407 0.000) 9.409 0.924 ( 0.080 7.243 0.000) 7.243 1.079 ( 5.178 3.589 0.000) 6.300 1.184 ( 4.456 2.916 0.000) 5.325 1.934 ( -2.407 -1.447 0.000) 2.809 1.962 ( -2.793 0.659 0.000) 2.870 2.101 ( -2.214 -0.654 0.000) 2.308 2.113 ( -2.395 1.493 0.000) 2.822 2.191 ( 1.809 -0.117 0.000) 1.812 2.230 ( 1.115 -0.963 0.000) 1.473 2.522 ( -0.237 -2.046 0.000) 2.060 2.563 ( 0.413 -1.273 0.000) 1.338 2.721 ( -9.074 -2.721 0.000) 9.474 2.862 ( -10.850 -4.268 0.000) 11.660 2.997 ( 5.372 -2.824 0.000) 6.069 3.202 ( 2.897 -6.868 0.000) 7.454 ======================= Grid point 31 (16/63) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 3.318 4.063 0.000) 5.246 0.691 ( 2.987 -0.415 0.000) 3.016 0.968 ( -2.012 9.483 0.000) 9.694 0.985 ( -1.313 7.575 0.000) 7.688 1.199 ( 4.547 3.202 0.000) 5.562 1.267 ( 3.165 0.826 0.000) 3.271 1.885 ( -1.349 -1.912 0.000) 2.340 1.908 ( -2.589 -1.375 0.000) 2.931 2.056 ( -4.244 2.718 0.000) 5.040 2.090 ( -3.202 3.620 0.000) 4.833 2.210 ( 0.381 -0.103 0.000) 0.395 2.236 ( 0.924 -1.377 0.000) 1.658 2.509 ( -0.499 -0.602 0.000) 0.782 2.541 ( -3.486 -0.616 0.000) 3.540 2.588 ( -2.550 -0.658 0.000) 2.633 2.673 ( -7.757 -0.588 0.000) 7.779 3.042 ( 4.656 -4.787 0.000) 6.678 3.180 ( 3.032 -8.129 0.000) 8.676 ======================= Grid point 32 (17/63) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 3.598 2.128 0.000) 4.180 0.704 ( 0.182 -2.156 0.000) 2.164 1.013 ( -3.136 8.492 0.000) 9.053 1.022 ( -3.227 7.256 0.000) 7.941 1.278 ( 1.866 1.114 0.000) 2.173 1.308 ( 1.560 -0.666 0.000) 1.696 1.853 ( -0.293 -1.502 0.000) 1.530 1.861 ( -0.537 -2.050 0.000) 2.119 2.022 ( -4.458 5.890 0.000) 7.387 2.076 ( -3.301 4.882 0.000) 5.893 2.210 ( -0.263 0.409 0.000) 0.486 2.234 ( 0.444 -1.219 0.000) 1.297 2.464 ( -3.564 2.418 0.000) 4.307 2.508 ( -1.919 1.979 0.000) 2.757 2.570 ( -0.006 -0.817 0.000) 0.817 2.600 ( -1.050 -0.239 0.000) 1.077 3.067 ( 3.991 -5.191 0.000) 6.548 3.151 ( 3.366 -8.225 0.000) 8.887 ======================= Grid point 43 (18/63) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 2.206 3.821 0.000) 4.412 0.656 ( 0.964 1.670 0.000) 1.929 1.040 ( 2.558 4.430 0.000) 5.115 1.049 ( 3.696 6.402 0.000) 7.392 1.168 ( 3.007 5.208 0.000) 6.014 1.236 ( 1.317 2.281 0.000) 2.633 1.887 ( -1.467 -2.540 0.000) 2.933 1.925 ( -2.128 -3.687 0.000) 4.257 2.115 ( 0.573 0.992 0.000) 1.145 2.141 ( 0.577 1.000 0.000) 1.155 2.201 ( 0.576 0.997 0.000) 1.152 2.212 ( -0.400 -0.693 0.000) 0.801 2.501 ( -0.048 -0.083 0.000) 0.096 2.545 ( -0.298 -0.516 0.000) 0.596 2.657 ( -2.077 -3.597 0.000) 4.154 2.773 ( -2.760 -4.780 0.000) 5.519 2.954 ( -0.784 -1.358 0.000) 1.568 3.084 ( -2.810 -4.867 0.000) 5.620 ======================= Grid point 44 (19/63) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 2.364 3.370 0.000) 4.117 0.676 ( 0.770 -0.887 0.000) 1.175 1.105 ( -0.195 5.246 0.000) 5.250 1.140 ( -0.692 6.907 0.000) 6.942 1.257 ( 2.371 2.416 0.000) 3.385 1.271 ( 1.797 -0.423 0.000) 1.847 1.845 ( -0.835 -1.883 0.000) 2.060 1.856 ( -1.556 -2.808 0.000) 3.210 2.120 ( -1.839 2.662 0.000) 3.235 2.151 ( -1.214 2.344 0.000) 2.640 2.206 ( 0.825 -1.315 0.000) 1.552 2.219 ( 0.313 0.667 0.000) 0.737 2.513 ( 0.682 0.745 0.000) 1.010 2.539 ( -0.479 0.044 0.000) 0.481 2.599 ( -3.428 2.240 0.000) 4.094 2.687 ( -5.246 2.000 0.000) 5.615 2.943 ( 3.110 -5.073 0.000) 5.950 3.011 ( 1.851 -8.810 0.000) 9.003 ======================= Grid point 45 (20/63) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.334 0.579 0.000) 0.669 0.667 ( 0.707 -1.224 0.000) 1.414 1.132 ( -2.628 4.552 0.000) 5.256 1.165 ( -3.331 5.769 0.000) 6.661 1.285 ( 0.925 -1.603 0.000) 1.851 1.290 ( -0.077 0.133 0.000) 0.154 1.827 ( 0.658 -1.139 0.000) 1.315 1.828 ( 0.570 -0.988 0.000) 1.141 2.116 ( -1.899 3.290 0.000) 3.798 2.151 ( -1.468 2.543 0.000) 2.936 2.208 ( 0.778 -1.347 0.000) 1.556 2.224 ( -0.479 0.830 0.000) 0.958 2.524 ( -1.175 2.035 0.000) 2.350 2.532 ( -0.050 0.087 0.000) 0.100 2.584 ( -2.245 3.888 0.000) 4.490 2.649 ( -3.096 5.363 0.000) 6.192 2.952 ( 3.710 -6.426 0.000) 7.421 2.976 ( 5.214 -9.030 0.000) 10.427 ======================= Grid point 58 (21/63) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.908 1.573 0.000) 1.816 0.661 ( -0.392 -0.679 0.000) 0.784 1.182 ( 1.457 2.524 0.000) 2.914 1.234 ( 1.306 2.263 0.000) 2.613 1.254 ( -0.445 -0.771 0.000) 0.890 1.289 ( 0.407 0.704 0.000) 0.813 1.817 ( -0.588 -1.018 0.000) 1.175 1.817 ( -0.482 -0.835 0.000) 0.964 2.150 ( 0.349 0.604 0.000) 0.698 2.181 ( 0.271 0.470 0.000) 0.543 2.184 ( -0.226 -0.392 0.000) 0.453 2.234 ( 0.307 0.531 0.000) 0.614 2.529 ( 0.430 0.746 0.000) 0.861 2.538 ( -0.082 -0.142 0.000) 0.164 2.672 ( 2.588 4.483 0.000) 5.176 2.740 ( 1.610 2.789 0.000) 3.221 2.850 ( -3.906 -6.765 0.000) 7.811 2.854 ( -2.074 -3.592 0.000) 4.148 ======================= Grid point 181 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.155 ( 0.000 0.000 8.185) 8.185 0.155 ( -0.000 -0.000 8.185) 8.185 0.254 ( 0.000 -0.000 13.660) 13.660 0.367 ( 0.000 -0.000 -3.198) 3.198 0.367 ( -0.000 0.000 -3.198) 3.198 0.631 ( -0.000 -0.000 -6.180) 6.180 1.882 ( -0.000 0.000 1.295) 1.295 1.882 ( -0.000 -0.000 1.295) 1.295 1.948 ( 0.000 -0.000 -1.644) 1.644 1.948 ( 0.000 0.000 -1.644) 1.644 2.265 ( -0.000 -0.000 0.684) 0.684 2.265 ( 0.000 0.000 0.684) 0.684 2.288 ( -0.000 0.000 -0.384) 0.384 2.288 ( 0.000 0.000 -0.384) 0.384 2.673 ( 0.000 -0.000 2.060) 2.060 2.762 ( 0.000 -0.000 -1.887) 1.887 3.681 ( 0.000 -0.000 0.350) 0.350 3.696 ( -0.000 -0.000 -0.312) 0.312 ======================= Grid point 182 (23/63) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 4.338 2.505 7.131) 8.714 0.283 ( 8.142 4.701 4.172) 10.286 0.429 ( 4.735 2.734 -2.594) 6.052 0.469 ( 14.505 8.375 5.677) 17.685 0.507 ( 7.271 4.198 -5.560) 10.070 0.651 ( 3.619 2.089 -2.619) 4.931 1.889 ( 0.624 0.360 1.313) 1.498 1.956 ( 0.617 0.356 -1.671) 1.817 2.203 ( 16.300 9.411 2.928) 19.048 2.245 ( -1.564 -0.903 0.803) 1.976 2.266 ( -0.732 -0.422 -0.053) 0.846 2.273 ( -1.160 -0.670 -0.473) 1.420 2.273 ( 1.468 0.848 0.989) 1.963 2.658 ( -1.183 -0.683 1.865) 2.311 2.700 ( 10.884 6.284 -16.297) 20.580 2.775 ( 12.868 7.429 -15.936) 21.788 3.545 ( -8.983 -5.186 4.985) 11.508 3.619 ( -6.365 -3.675 -0.846) 7.398 ======================= Grid point 183 (24/63) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 5.704 3.293 3.036) 7.253 0.457 ( 6.793 3.922 2.245) 8.159 0.548 ( 5.256 3.035 -1.800) 6.331 0.555 ( -0.681 -0.393 -6.682) 6.728 0.793 ( 12.872 7.432 2.327) 15.045 0.830 ( 9.108 5.259 1.381) 10.607 1.901 ( 0.046 0.027 1.213) 1.214 1.965 ( -0.170 -0.098 -1.647) 1.658 2.208 ( -1.207 -0.697 1.097) 1.774 2.218 ( -2.778 -1.604 0.353) 3.227 2.239 ( -2.016 -1.164 -0.506) 2.382 2.247 ( -0.807 -0.466 -0.683) 1.155 2.581 ( 6.661 3.846 3.239) 8.346 2.656 ( 5.548 3.203 3.821) 7.459 2.669 ( -2.087 -1.205 -0.993) 2.606 3.029 ( 3.304 1.908 -13.103) 13.648 3.338 ( -9.028 -5.212 4.261) 11.262 3.448 ( -7.241 -4.181 -2.163) 8.637 ======================= Grid point 184 (25/63) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 3.271 1.889 0.125) 3.780 0.535 ( 0.727 0.420 -2.708) 2.835 0.584 ( 4.489 2.592 1.715) 5.460 0.655 ( 4.146 2.394 -1.431) 4.996 0.995 ( 5.762 3.327 2.162) 6.996 1.040 ( 8.416 4.859 -0.036) 9.718 1.878 ( -1.909 -1.102 1.210) 2.515 1.942 ( -1.621 -0.936 -1.669) 2.508 2.146 ( -3.480 -2.009 0.529) 4.053 2.175 ( -3.352 -1.935 -0.751) 3.942 2.207 ( 0.965 0.557 1.095) 1.562 2.245 ( 0.555 0.320 -0.673) 0.929 2.590 ( -0.587 -0.339 0.368) 0.771 2.613 ( -1.578 -0.911 -0.626) 1.927 2.803 ( -0.661 -0.382 3.397) 3.482 2.978 ( -6.604 -3.813 -5.223) 9.243 3.161 ( -4.103 -2.369 5.443) 7.216 3.356 ( -1.144 -0.660 -4.219) 4.421 ======================= Grid point 185 (26/63) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.678 0.391 3.832) 3.911 0.628 ( 4.861 2.807 -2.937) 6.335 0.669 ( 3.218 1.858 1.656) 4.068 0.737 ( 3.182 1.837 -1.378) 3.925 1.104 ( 4.389 2.534 1.954) 5.432 1.185 ( 4.695 2.711 -1.549) 5.638 1.836 ( -1.401 -0.809 1.402) 2.141 1.907 ( -1.118 -0.645 -1.792) 2.208 2.063 ( -3.883 -2.242 0.687) 4.535 2.096 ( -3.613 -2.086 -0.789) 4.246 2.230 ( 0.609 0.351 0.863) 1.113 2.260 ( 0.521 0.301 -0.519) 0.794 2.573 ( -1.063 -0.614 0.506) 1.327 2.599 ( -0.501 -0.289 -0.679) 0.892 2.667 ( -7.646 -4.415 1.849) 9.021 2.766 ( -9.927 -5.732 -2.821) 11.805 3.171 ( 2.034 1.174 4.502) 5.077 3.346 ( -0.472 -0.272 -3.471) 3.514 ======================= Grid point 186 (27/63) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 4.785 2.763 4.814) 7.328 0.714 ( 2.363 1.364 -2.917) 3.994 0.737 ( 2.795 1.614 1.546) 3.579 0.802 ( 2.464 1.422 -1.311) 3.132 1.206 ( 4.460 2.575 1.177) 5.283 1.271 ( 3.103 1.792 -1.642) 3.942 1.821 ( -0.002 -0.001 1.483) 1.483 1.896 ( 0.064 0.037 -1.878) 1.879 1.968 ( -4.355 -2.514 0.850) 5.100 2.002 ( -4.707 -2.718 -0.669) 5.476 2.228 ( -0.619 -0.357 0.950) 1.189 2.262 ( -0.376 -0.217 -0.594) 0.736 2.486 ( -5.498 -3.174 0.609) 6.378 2.518 ( -4.696 -2.711 -0.576) 5.453 2.608 ( -0.564 -0.326 0.156) 0.669 2.630 ( -1.109 -0.640 -0.805) 1.513 3.202 ( 0.662 0.382 3.026) 3.121 3.326 ( -1.253 -0.723 -2.506) 2.894 ======================= Grid point 187 (28/63) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 3.795 2.191 1.977) 4.808 0.731 ( -0.641 -0.370 -1.611) 1.773 0.787 ( 1.286 0.743 1.347) 2.005 0.843 ( 1.031 0.596 -1.157) 1.660 1.287 ( 2.174 1.255 0.706) 2.607 1.323 ( 1.312 0.757 -0.911) 1.767 1.827 ( 0.251 0.145 1.469) 1.497 1.888 ( -2.117 -1.222 0.779) 2.566 1.902 ( 0.248 0.143 -1.929) 1.950 1.909 ( -2.645 -1.527 -0.119) 3.056 2.213 ( -0.485 -0.280 1.061) 1.200 2.250 ( -0.440 -0.254 -0.642) 0.819 2.403 ( -1.733 -1.000 0.147) 2.006 2.440 ( -1.752 -1.012 -1.382) 2.451 2.603 ( 0.018 0.010 0.742) 0.742 2.626 ( 0.021 0.012 -0.239) 0.240 3.209 ( 0.126 0.072 2.110) 2.115 3.298 ( -0.831 -0.480 -1.858) 2.091 ======================= Grid point 195 (29/63) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 2.947 5.104 3.945) 7.092 0.442 ( 5.301 9.182 2.258) 10.840 0.535 ( 4.010 6.946 -1.678) 8.195 0.552 ( 0.070 0.121 -7.570) 7.571 0.697 ( 7.418 12.847 3.097) 15.155 0.763 ( 4.789 8.295 1.125) 9.644 1.907 ( 0.736 1.275 1.266) 1.941 1.970 ( 0.532 0.921 -1.556) 1.884 2.215 ( -1.109 -1.921 0.891) 2.391 2.237 ( -1.325 -2.295 0.232) 2.660 2.245 ( -0.866 -1.500 -0.240) 1.749 2.252 ( -0.753 -1.304 -0.680) 1.652 2.511 ( 8.596 14.889 5.770) 18.134 2.641 ( 0.162 0.280 2.241) 2.265 2.685 ( -1.720 -2.979 -1.874) 3.917 3.001 ( 4.464 7.732 -17.023) 19.222 3.396 ( -5.001 -8.662 4.379) 10.918 3.485 ( -5.338 -9.246 -1.254) 10.749 ======================= Grid point 196 (30/63) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 4.495 4.101 0.750) 6.131 0.527 ( -0.708 -1.694 -4.256) 4.635 0.605 ( 2.165 9.189 1.329) 9.534 0.666 ( 2.335 7.866 -1.228) 8.296 0.920 ( 6.161 4.224 1.950) 7.721 0.938 ( 8.724 6.363 0.812) 10.828 1.925 ( -1.353 2.310 1.095) 2.892 1.977 ( -1.278 1.175 -1.251) 2.140 2.173 ( -2.030 -2.535 0.406) 3.273 2.193 ( -0.682 -1.178 0.784) 1.570 2.202 ( -1.715 -2.360 -0.381) 2.942 2.232 ( 0.273 -0.949 -0.738) 1.233 2.590 ( -0.358 -0.985 0.530) 1.174 2.622 ( -1.765 -2.912 -0.851) 3.509 2.801 ( 4.988 7.962 4.872) 10.583 3.035 ( -3.148 -2.243 -5.378) 6.623 3.223 ( -8.067 -5.621 1.887) 10.011 3.321 ( -0.380 -8.261 -2.739) 8.711 ======================= Grid point 197 (31/63) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.648 -0.258 1.289) 1.465 0.557 ( 5.313 1.886 -2.093) 6.014 0.711 ( -0.152 9.053 1.233) 9.138 0.764 ( 0.325 7.682 -1.079) 7.764 1.044 ( 5.261 2.091 2.083) 6.032 1.114 ( 6.541 2.925 -1.024) 7.238 1.901 ( -3.953 3.054 1.062) 5.107 1.950 ( -2.861 1.164 -1.038) 3.259 2.106 ( -3.183 -1.598 0.260) 3.571 2.131 ( -2.897 -2.308 -0.805) 3.791 2.208 ( 1.814 -0.402 0.948) 2.086 2.241 ( 1.373 -0.647 -0.594) 1.631 2.570 ( -0.434 -1.857 0.282) 1.928 2.587 ( 0.446 -1.555 -0.443) 1.677 2.782 ( -9.038 -1.770 2.152) 9.458 2.901 ( -10.415 -3.826 -3.841) 11.742 3.110 ( 3.114 -3.116 5.266) 6.865 3.297 ( 2.949 -5.082 -3.686) 6.936 ======================= Grid point 198 (32/63) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 2.877 1.928 4.526) 5.699 0.661 ( 4.569 1.002 -2.878) 5.492 0.786 ( -1.187 8.767 1.115) 8.917 0.833 ( -0.562 7.020 -0.950) 7.106 1.152 ( 4.853 2.603 1.474) 5.701 1.226 ( 4.224 1.723 -1.710) 4.872 1.870 ( -3.069 3.334 1.093) 4.662 1.917 ( -1.858 0.540 -0.811) 2.098 2.034 ( -4.451 0.082 0.083) 4.452 2.054 ( -3.976 -1.809 -0.619) 4.412 2.225 ( 0.539 -0.625 0.785) 1.139 2.254 ( 0.770 -0.819 -0.518) 1.237 2.543 ( -1.575 -2.037 0.636) 2.653 2.569 ( -3.452 -2.190 -0.360) 4.104 2.615 ( -3.819 -1.366 1.053) 4.190 2.686 ( -8.433 -2.610 -2.095) 9.073 3.152 ( 3.651 -2.976 3.514) 5.876 3.291 ( 1.987 -5.025 -2.767) 6.071 ======================= Grid point 199 (33/63) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 4.948 2.411 3.246) 6.390 0.718 ( 1.670 -0.663 -2.288) 2.909 0.843 ( -1.979 8.066 0.973) 8.362 0.883 ( -1.323 6.230 -0.824) 6.422 1.252 ( 3.656 2.037 0.796) 4.260 1.297 ( 2.604 0.858 -1.187) 2.988 1.865 ( -1.303 2.947 0.938) 3.356 1.891 ( -1.009 -1.366 0.117) 1.703 1.955 ( -5.053 -0.174 -0.065) 5.057 1.975 ( -4.555 3.050 -0.871) 5.551 2.218 ( -0.413 -0.474 0.864) 1.068 2.250 ( -0.083 -0.886 -0.589) 1.067 2.447 ( -4.485 -0.684 0.323) 4.548 2.482 ( -4.044 -0.664 -1.007) 4.220 2.595 ( 0.253 -0.941 0.472) 1.083 2.616 ( 0.180 -0.966 -0.380) 1.054 3.171 ( 2.484 -3.314 2.318) 4.746 3.267 ( 1.313 -4.986 -1.977) 5.522 ======================= Grid point 200 (34/63) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.465 -0.805 1.181) 1.503 0.714 ( 0.554 -0.960 -0.935) 1.451 0.868 ( -3.905 6.764 0.811) 7.852 0.904 ( -2.949 5.107 -0.795) 5.951 1.297 ( 0.161 -0.279 0.515) 0.608 1.325 ( 0.361 -0.624 -0.731) 1.027 1.866 ( 0.149 -0.258 0.562) 0.636 1.881 ( 0.623 -1.079 -0.005) 1.246 1.895 ( -3.222 5.581 1.318) 6.578 1.956 ( -2.790 4.833 -1.473) 5.772 2.211 ( -0.069 0.119 0.916) 0.926 2.243 ( 0.259 -0.448 -0.566) 0.767 2.406 ( -0.798 1.383 0.052) 1.598 2.443 ( -0.826 1.431 -1.512) 2.240 2.594 ( 0.491 -0.850 0.822) 1.281 2.615 ( 0.589 -1.020 -0.086) 1.181 3.176 ( 1.946 -3.371 1.749) 4.267 3.251 ( 2.449 -4.242 -1.574) 5.145 ======================= Grid point 210 (35/63) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -0.793 -1.373 -0.583) 1.689 0.506 ( 2.643 4.578 -1.048) 5.389 0.778 ( 4.377 7.581 0.864) 8.797 0.817 ( 3.918 6.787 -0.887) 7.887 0.995 ( 2.366 4.098 2.185) 5.212 1.058 ( 3.414 5.913 -0.759) 6.870 1.971 ( 0.826 1.430 0.598) 1.756 1.986 ( -0.525 -0.909 0.013) 1.050 2.130 ( -0.918 -1.590 -0.333) 1.866 2.145 ( -1.627 -2.819 -0.769) 3.344 2.182 ( 0.018 0.031 1.083) 1.084 2.219 ( -0.096 -0.167 -0.695) 0.722 2.564 ( -1.476 -2.556 0.023) 2.952 2.570 ( -0.534 -0.925 -0.195) 1.085 2.920 ( 1.369 2.371 1.244) 3.007 2.921 ( -4.523 -7.834 0.823) 9.084 3.096 ( -4.877 -8.448 0.908) 9.797 3.198 ( -1.334 -2.310 -3.171) 4.143 ======================= Grid point 211 (36/63) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.668 1.700 2.732) 3.286 0.597 ( 3.887 2.116 -2.209) 4.946 0.897 ( 0.244 9.085 0.551) 9.105 0.920 ( 0.154 7.540 -0.452) 7.555 1.095 ( 4.855 3.343 1.683) 6.131 1.169 ( 4.378 2.849 -1.580) 5.457 1.941 ( -2.515 -1.211 0.738) 2.888 1.962 ( -2.736 0.257 -0.083) 2.749 2.097 ( -2.180 -0.188 -0.307) 2.210 2.106 ( -2.190 1.358 -0.634) 2.654 2.199 ( 1.612 -0.319 0.727) 1.797 2.225 ( 1.177 -0.875 -0.489) 1.546 2.528 ( -0.131 -1.886 0.655) 2.000 2.558 ( 0.315 -1.347 -0.628) 1.519 2.736 ( -9.070 -2.860 1.602) 9.644 2.828 ( -9.445 -3.717 -2.934) 10.566 3.040 ( 3.872 -3.740 3.943) 6.673 3.178 ( 3.014 -6.360 -2.624) 7.511 ======================= Grid point 212 (37/63) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 3.290 3.130 3.133) 5.517 0.670 ( 3.069 0.014 -2.320) 3.847 0.971 ( -1.910 9.192 0.332) 9.394 0.983 ( -1.423 7.819 -0.197) 7.950 1.208 ( 4.288 2.897 0.905) 5.254 1.256 ( 3.309 1.202 -1.210) 3.722 1.891 ( -1.516 -1.894 0.576) 2.493 1.908 ( -2.354 -1.624 -0.078) 2.861 2.058 ( -4.045 3.073 0.319) 5.090 2.083 ( -3.324 3.700 -0.710) 5.024 2.214 ( 0.487 -0.403 0.432) 0.765 2.233 ( 0.845 -1.262 -0.405) 1.572 2.512 ( -1.129 -0.785 0.458) 1.449 2.538 ( -2.451 -0.804 -0.459) 2.621 2.597 ( -3.611 -0.363 1.090) 3.789 2.657 ( -6.936 -0.363 -1.617) 7.131 3.066 ( 4.230 -5.371 2.420) 7.252 3.162 ( 3.168 -7.702 -1.908) 8.544 ======================= Grid point 213 (38/63) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 3.036 1.471 1.594) 3.731 0.693 ( 0.642 -1.552 -1.122) 2.020 1.015 ( -3.187 8.316 0.158) 8.907 1.021 ( -3.253 7.454 -0.122) 8.134 1.281 ( 1.830 0.818 0.280) 2.024 1.302 ( 1.609 -0.426 -0.638) 1.783 1.856 ( -0.278 -1.646 0.328) 1.701 1.862 ( -0.496 -2.079 0.075) 2.139 2.030 ( -4.257 5.854 0.841) 7.286 2.068 ( -3.482 5.180 -0.817) 6.295 2.214 ( -0.035 0.066 0.411) 0.417 2.231 ( 0.400 -1.051 -0.356) 1.180 2.462 ( -3.529 2.284 0.076) 4.205 2.496 ( -2.760 1.935 -1.240) 3.592 2.578 ( 0.222 -0.505 0.812) 0.982 2.600 ( -0.611 -0.197 -0.093) 0.649 3.080 ( 3.856 -5.699 1.373) 7.016 3.139 ( 3.425 -7.832 -1.231) 8.636 ======================= Grid point 224 (39/63) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 1.973 3.418 2.419) 4.629 0.637 ( 1.106 1.916 -1.978) 2.968 1.042 ( 2.731 4.731 0.200) 5.466 1.048 ( 3.530 6.115 -0.102) 7.061 1.178 ( 2.748 4.760 0.987) 5.585 1.225 ( 1.550 2.685 -1.117) 3.295 1.894 ( -1.579 -2.735 0.751) 3.246 1.921 ( -2.050 -3.550 -0.393) 4.118 2.117 ( 0.636 1.102 0.223) 1.291 2.136 ( 0.677 1.173 -0.537) 1.458 2.202 ( 0.351 0.608 0.144) 0.716 2.211 ( -0.298 -0.517 -0.186) 0.625 2.507 ( -0.129 -0.223 0.693) 0.739 2.539 ( -0.294 -0.509 -0.685) 0.903 2.671 ( -2.058 -3.565 1.494) 4.379 2.750 ( -2.442 -4.229 -2.220) 5.364 2.979 ( -1.268 -2.196 2.475) 3.544 3.069 ( -2.591 -4.487 -1.684) 5.449 ======================= Grid point 225 (40/63) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.183 2.766 1.517) 3.836 0.667 ( 1.062 -0.230 -1.094) 1.542 1.111 ( -0.262 5.517 0.616) 5.557 1.136 ( -0.594 6.697 -0.481) 6.741 1.257 ( 2.185 1.914 0.058) 2.905 1.267 ( 1.821 -0.054 -0.371) 1.859 1.847 ( -0.952 -2.111 0.273) 2.331 1.856 ( -1.467 -2.767 -0.060) 3.133 2.125 ( -1.650 2.756 0.531) 3.256 2.149 ( -1.252 2.597 -0.340) 2.903 2.206 ( 0.715 -1.072 0.063) 1.290 2.214 ( 0.432 0.201 -0.397) 0.620 2.513 ( 0.227 0.652 0.171) 0.711 2.533 ( -0.430 0.088 -0.600) 0.743 2.614 ( -3.415 2.319 1.506) 4.394 2.675 ( -4.748 2.187 -1.295) 5.386 2.954 ( 2.801 -5.730 1.176) 6.486 3.002 ( 1.956 -8.340 -0.952) 8.620 ======================= Grid point 226 (41/63) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.219 0.379 0.653) 0.787 0.667 ( 0.519 -0.900 -0.058) 1.040 1.138 ( -2.789 4.831 0.638) 5.615 1.162 ( -3.282 5.685 -0.390) 6.576 1.282 ( 0.840 -1.455 -0.218) 1.694 1.286 ( 0.132 -0.229 -0.392) 0.473 1.827 ( 0.696 -1.206 0.057) 1.393 1.829 ( 0.640 -1.109 0.016) 1.280 2.123 ( -1.929 3.341 0.782) 3.937 2.150 ( -1.641 2.842 -0.249) 3.292 2.209 ( 0.674 -1.167 0.057) 1.349 2.219 ( -0.174 0.302 -0.482) 0.595 2.519 ( -1.192 2.065 -0.320) 2.406 2.527 ( -0.335 0.580 -0.506) 0.839 2.600 ( -2.250 3.898 1.419) 4.719 2.644 ( -2.901 5.025 -0.664) 5.840 2.955 ( 3.950 -6.842 0.376) 7.909 2.973 ( 5.010 -8.677 -0.389) 10.027 ======================= Grid point 239 (42/63) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.765 1.326 0.659) 1.667 0.662 ( -0.151 -0.261 0.069) 0.310 1.193 ( 1.559 2.700 1.039) 3.286 1.229 ( 1.430 2.476 -0.584) 2.918 1.254 ( -0.475 -0.824 0.127) 0.959 1.279 ( 0.150 0.260 -0.967) 1.013 1.816 ( -0.616 -1.066 -0.050) 1.232 1.816 ( -0.529 -0.917 -0.058) 1.060 2.159 ( 0.518 0.898 0.929) 1.392 2.181 ( 0.338 0.586 -0.028) 0.677 2.188 ( -0.282 -0.489 0.393) 0.688 2.223 ( 0.205 0.355 -1.159) 1.229 2.528 ( 0.388 0.671 -0.028) 0.776 2.535 ( 0.004 0.007 -0.310) 0.310 2.685 ( 2.474 4.286 1.307) 5.118 2.733 ( 1.824 3.159 -0.820) 3.739 2.850 ( -3.699 -6.407 0.016) 7.399 2.853 ( -2.427 -4.204 -0.143) 4.857 ======================= Grid point 362 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -0.000 0.000 -6.089) 6.089 0.284 ( 0.000 0.000 -6.089) 6.089 0.284 ( -0.000 0.000 6.089) 6.089 0.284 ( -0.000 0.000 6.089) 6.089 0.476 ( 0.000 0.000 -10.899) 10.899 0.476 ( 0.000 -0.000 10.899) 10.899 1.913 ( -0.000 -0.000 -2.038) 2.038 1.913 ( 0.000 0.000 -2.038) 2.038 1.913 ( 0.000 0.000 2.038) 2.038 1.913 ( 0.000 0.000 2.038) 2.038 2.278 ( -0.000 0.000 -0.715) 0.715 2.278 ( -0.000 0.000 -0.715) 0.715 2.278 ( -0.000 0.000 0.715) 0.715 2.278 ( 0.000 0.000 0.715) 0.715 2.719 ( -0.000 -0.000 -2.776) 2.776 2.719 ( 0.000 -0.000 2.776) 2.776 3.689 ( 0.000 -0.000 -0.467) 0.467 3.689 ( 0.000 0.000 0.467) 0.467 ======================= Grid point 364 (44/63) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 5.918 3.417 -4.449) 8.154 0.364 ( 5.918 3.417 4.449) 8.154 0.375 ( 3.453 1.994 -8.417) 9.314 0.375 ( 3.453 1.994 8.417) 9.314 0.578 ( 9.881 5.705 -5.500) 12.666 0.578 ( 9.881 5.705 5.500) 12.666 1.921 ( 0.614 0.354 -2.063) 2.181 1.921 ( 0.614 0.354 2.063) 2.181 2.254 ( 2.202 1.271 -1.464) 2.934 2.254 ( 2.202 1.271 1.464) 2.934 2.261 ( -1.351 -0.780 -0.856) 1.780 2.261 ( -1.351 -0.780 0.856) 1.780 2.364 ( 21.949 12.672 -11.505) 27.834 2.364 ( 21.949 12.672 11.505) 27.834 2.701 ( -1.286 -0.742 -2.714) 3.094 2.701 ( -1.286 -0.742 2.714) 3.094 3.596 ( -7.368 -4.254 -1.763) 8.689 3.596 ( -7.368 -4.254 1.763) 8.689 ======================= Grid point 366 (45/63) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 2.242 1.294 -6.375) 6.881 0.432 ( 2.242 1.294 6.375) 6.881 0.505 ( 5.926 3.421 -2.818) 7.400 0.505 ( 5.926 3.421 2.818) 7.400 0.831 ( 10.689 6.171 -1.379) 12.420 0.831 ( 10.689 6.171 1.379) 12.420 1.931 ( -0.085 -0.049 -1.947) 1.950 1.931 ( -0.085 -0.049 1.947) 1.950 2.228 ( -2.392 -1.381 -0.664) 2.841 2.228 ( -2.392 -1.381 0.664) 2.841 2.230 ( -0.986 -0.569 -1.184) 1.642 2.230 ( -0.986 -0.569 1.184) 1.642 2.632 ( -1.065 -0.615 -2.410) 2.705 2.632 ( -1.065 -0.615 2.410) 2.705 2.800 ( 10.416 6.014 -11.288) 16.494 2.800 ( 10.416 6.014 11.288) 16.494 3.401 ( -8.818 -5.091 -3.067) 10.634 3.401 ( -8.818 -5.091 3.067) 10.634 ======================= Grid point 368 (46/63) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 2.648 1.529 -2.166) 3.747 0.486 ( 2.648 1.529 2.166) 3.747 0.621 ( 4.312 2.489 -2.208) 5.446 0.621 ( 4.312 2.489 2.208) 5.446 1.029 ( 6.709 3.873 -1.346) 7.863 1.029 ( 6.709 3.873 1.346) 7.863 1.908 ( -1.752 -1.011 -1.963) 2.819 1.908 ( -1.752 -1.011 1.963) 2.819 2.159 ( -3.426 -1.978 -0.900) 4.057 2.159 ( -3.426 -1.978 0.900) 4.057 2.228 ( 0.742 0.428 -1.177) 1.456 2.228 ( 0.742 0.428 1.177) 1.456 2.600 ( -1.049 -0.606 -0.720) 1.409 2.600 ( -1.049 -0.606 0.720) 1.409 2.883 ( -3.807 -2.198 -5.214) 6.820 2.883 ( -3.807 -2.198 5.214) 6.820 3.263 ( -2.093 -1.208 -5.822) 6.303 3.263 ( -2.093 -1.208 5.822) 6.303 ======================= Grid point 370 (47/63) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 3.535 2.041 -4.799) 6.300 0.556 ( 3.535 2.041 4.799) 6.300 0.705 ( 3.196 1.845 -2.131) 4.261 0.705 ( 3.196 1.845 2.131) 4.261 1.147 ( 4.157 2.400 -2.545) 5.433 1.147 ( 4.157 2.400 2.545) 5.433 1.870 ( -1.249 -0.721 -2.209) 2.638 1.870 ( -1.249 -0.721 2.209) 2.638 2.079 ( -3.690 -2.131 -1.038) 4.386 2.079 ( -3.690 -2.131 1.038) 4.386 2.247 ( 0.555 0.321 -0.927) 1.127 2.247 ( 0.555 0.321 0.927) 1.127 2.585 ( -0.747 -0.432 -0.809) 1.183 2.585 ( -0.747 -0.432 0.809) 1.183 2.712 ( -8.607 -4.969 -2.998) 10.381 2.712 ( -8.607 -4.969 2.998) 10.381 3.264 ( 0.634 0.366 -5.357) 5.407 3.264 ( 0.634 0.366 5.357) 5.407 ======================= Grid point 372 (48/63) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 3.323 1.919 -5.308) 6.550 0.638 ( 3.323 1.919 5.308) 6.550 0.771 ( 2.615 1.510 -2.009) 3.627 0.771 ( 2.615 1.510 2.009) 3.627 1.236 ( 3.753 2.167 -2.039) 4.790 1.236 ( 3.753 2.167 2.039) 4.790 1.857 ( 0.019 0.011 -2.326) 2.326 1.857 ( 0.019 0.011 2.326) 2.326 1.986 ( -4.436 -2.561 -1.066) 5.232 1.986 ( -4.436 -2.561 1.066) 5.232 2.247 ( -0.485 -0.280 -1.040) 1.181 2.247 ( -0.485 -0.280 1.040) 1.181 2.502 ( -5.585 -3.224 -1.091) 6.540 2.502 ( -5.585 -3.224 1.091) 6.540 2.616 ( -0.326 -0.188 -0.704) 0.799 2.616 ( -0.326 -0.188 0.704) 0.799 3.266 ( -0.379 -0.219 -3.836) 3.861 3.266 ( -0.379 -0.219 3.836) 3.861 ======================= Grid point 374 (49/63) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 1.285 0.742 -2.529) 2.933 0.693 ( 1.285 0.742 2.529) 2.933 0.816 ( 1.153 0.666 -1.763) 2.209 0.816 ( 1.153 0.666 1.763) 2.209 1.304 ( 1.816 1.049 -1.128) 2.381 1.304 ( 1.816 1.049 1.128) 2.381 1.862 ( 0.237 0.137 -2.335) 2.351 1.862 ( 0.237 0.137 2.335) 2.351 1.902 ( -2.273 -1.312 -0.668) 2.709 1.902 ( -2.273 -1.312 0.668) 2.709 2.234 ( -0.451 -0.260 -1.136) 1.250 2.234 ( -0.451 -0.260 1.136) 1.250 2.415 ( -1.916 -1.106 -1.154) 2.496 2.415 ( -1.916 -1.106 1.154) 2.496 2.618 ( 0.146 0.084 -0.710) 0.730 2.618 ( 0.146 0.084 0.710) 0.730 3.255 ( -0.393 -0.227 -2.783) 2.820 3.255 ( -0.393 -0.227 2.783) 2.820 ======================= Grid point 390 (50/63) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 1.092 1.892 -7.256) 7.578 0.410 ( 1.092 1.892 7.256) 7.578 0.494 ( 4.588 7.947 -2.679) 9.559 0.494 ( 4.588 7.947 2.679) 9.559 0.751 ( 5.981 10.360 -2.293) 12.180 0.751 ( 5.981 10.360 2.293) 12.180 1.937 ( 0.651 1.128 -1.937) 2.334 1.937 ( 0.651 1.128 1.937) 2.334 2.234 ( -1.023 -1.772 -1.067) 2.308 2.234 ( -1.023 -1.772 1.067) 2.308 2.242 ( -0.988 -1.711 -0.286) 1.997 2.242 ( -0.988 -1.711 0.286) 1.997 2.630 ( 1.424 2.467 -5.077) 5.821 2.630 ( 1.424 2.467 5.077) 5.821 2.735 ( 6.240 10.809 -10.554) 16.345 2.735 ( 6.240 10.809 10.554) 16.345 3.453 ( -5.467 -9.468 -2.360) 11.185 3.453 ( -5.467 -9.468 2.360) 11.185 ======================= Grid point 392 (51/63) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 2.171 1.325 -3.286) 4.156 0.453 ( 2.171 1.325 3.286) 4.156 0.637 ( 2.300 8.541 -1.914) 9.050 0.637 ( 2.300 8.541 1.914) 9.050 0.944 ( 7.153 5.016 -0.437) 8.747 0.944 ( 7.153 5.016 0.437) 8.747 1.950 ( -1.357 1.906 -1.630) 2.851 1.950 ( -1.357 1.906 1.630) 2.851 2.185 ( -2.260 -2.715 -0.839) 3.630 2.185 ( -2.260 -2.715 0.839) 3.630 2.215 ( 0.161 -0.944 -1.096) 1.455 2.215 ( 0.161 -0.944 1.096) 1.455 2.604 ( -1.054 -1.959 -0.987) 2.434 2.604 ( -1.054 -1.959 0.987) 2.434 2.915 ( 1.557 4.487 -7.341) 8.743 2.915 ( 1.557 4.487 7.341) 8.743 3.268 ( -4.311 -7.953 -2.950) 9.515 3.268 ( -4.311 -7.953 2.950) 9.515 ======================= Grid point 394 (52/63) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 3.168 1.365 -2.635) 4.341 0.511 ( 3.168 1.365 2.635) 4.341 0.738 ( 0.101 8.333 -1.665) 8.498 0.738 ( 0.101 8.333 1.665) 8.498 1.085 ( 5.546 2.171 -2.165) 6.337 1.085 ( 5.546 2.171 2.165) 6.337 1.926 ( -3.505 2.371 -1.525) 4.498 1.926 ( -3.505 2.371 1.525) 4.498 2.116 ( -2.933 -2.149 -0.808) 3.725 2.116 ( -2.933 -2.149 0.808) 3.725 2.226 ( 1.583 -0.550 -1.013) 1.958 2.226 ( 1.583 -0.550 1.013) 1.958 2.577 ( 0.037 -1.659 -0.532) 1.743 2.577 ( 0.037 -1.659 0.532) 1.743 2.834 ( -9.673 -2.751 -3.529) 10.658 2.834 ( -9.673 -2.751 3.529) 10.658 3.211 ( 3.071 -4.072 -5.600) 7.574 3.211 ( 3.071 -4.072 5.600) 7.574 ======================= Grid point 396 (53/63) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 4.007 1.350 -5.101) 6.626 0.587 ( 4.007 1.350 5.101) 6.626 0.810 ( -0.866 7.910 -1.491) 8.096 0.810 ( -0.866 7.910 1.491) 8.096 1.188 ( 4.358 2.052 -2.310) 5.342 1.188 ( 4.358 2.052 2.310) 5.342 1.895 ( -2.539 2.299 -1.506) 3.742 1.895 ( -2.539 2.299 1.506) 3.742 2.042 ( -4.091 -1.132 -0.699) 4.302 2.042 ( -4.091 -1.132 0.699) 4.302 2.241 ( 0.664 -0.766 -0.882) 1.343 2.241 ( 0.664 -0.766 0.882) 1.343 2.557 ( -1.911 -2.036 -0.826) 2.912 2.557 ( -1.911 -2.036 0.826) 2.912 2.645 ( -6.606 -1.992 -2.166) 7.232 2.645 ( -6.606 -1.992 2.166) 7.232 3.225 ( 2.689 -4.061 -4.290) 6.491 3.225 ( 2.689 -4.061 4.290) 6.491 ======================= Grid point 398 (54/63) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 3.058 0.613 -3.858) 4.960 0.661 ( 3.058 0.613 3.858) 4.960 0.864 ( -1.673 7.103 -1.261) 7.405 0.864 ( -1.673 7.103 1.261) 7.405 1.272 ( 3.185 1.482 -1.402) 3.782 1.272 ( 3.185 1.482 1.402) 3.782 1.884 ( -0.891 0.904 -0.949) 1.585 1.884 ( -0.891 0.904 0.949) 1.585 1.960 ( -4.996 1.450 -0.627) 5.240 1.960 ( -4.996 1.450 0.627) 5.240 2.236 ( -0.195 -0.731 -0.973) 1.233 2.236 ( -0.195 -0.731 0.973) 1.233 2.461 ( -4.628 -0.839 -1.147) 4.842 2.461 ( -4.628 -0.839 1.147) 4.842 2.606 ( 0.532 -0.779 -0.699) 1.173 2.606 ( 0.532 -0.779 0.699) 1.173 3.221 ( 1.833 -4.203 -2.998) 5.479 3.221 ( 1.833 -4.203 2.998) 5.479 ======================= Grid point 400 (55/63) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.472 -0.817 -1.503) 1.775 0.691 ( 0.472 -0.817 1.503) 1.775 0.886 ( -3.401 5.891 -1.127) 6.895 0.886 ( -3.401 5.891 1.127) 6.895 1.309 ( 0.285 -0.494 -0.867) 1.038 1.309 ( 0.285 -0.494 0.867) 1.038 1.877 ( 0.435 -0.753 -0.488) 0.997 1.877 ( 0.435 -0.753 0.488) 0.997 1.925 ( -3.079 5.333 -1.878) 6.438 1.925 ( -3.079 5.333 1.878) 6.438 2.229 ( 0.123 -0.213 -0.962) 0.993 2.229 ( 0.123 -0.213 0.962) 0.993 2.417 ( -0.808 1.399 -1.158) 1.988 2.417 ( -0.808 1.399 1.158) 1.988 2.609 ( 0.512 -0.887 -0.645) 1.210 2.609 ( 0.512 -0.887 0.645) 1.210 3.214 ( 2.209 -3.826 -2.337) 4.997 3.214 ( 2.209 -3.826 2.337) 4.997 ======================= Grid point 420 (56/63) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 1.356 2.349 -0.585) 2.775 0.489 ( 1.356 2.349 0.585) 2.775 0.797 ( 4.138 7.167 -1.238) 8.368 0.797 ( 4.138 7.167 1.238) 8.368 1.034 ( 2.650 4.589 -1.932) 5.640 1.034 ( 2.650 4.589 1.932) 5.640 1.982 ( 0.267 0.462 -0.502) 0.732 1.982 ( 0.267 0.462 0.502) 0.732 2.131 ( -1.400 -2.425 -0.535) 2.851 2.131 ( -1.400 -2.425 0.535) 2.851 2.202 ( -0.034 -0.058 -1.094) 1.096 2.202 ( -0.034 -0.058 1.094) 1.096 2.566 ( -0.964 -1.669 -0.179) 1.936 2.566 ( -0.964 -1.669 0.179) 1.936 2.932 ( -2.426 -4.202 -0.141) 4.854 2.932 ( -2.426 -4.202 0.141) 4.854 3.134 ( -2.178 -3.772 -3.309) 5.470 3.134 ( -2.178 -3.772 3.309) 5.470 ======================= Grid point 422 (57/63) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 2.606 2.041 -3.457) 4.786 0.545 ( 2.606 2.041 3.457) 4.786 0.909 ( 0.252 8.307 -0.734) 8.343 0.909 ( 0.252 8.307 0.734) 8.343 1.132 ( 4.420 2.933 -2.320) 5.789 1.132 ( 4.420 2.933 2.320) 5.789 1.956 ( -2.660 -0.579 -0.681) 2.807 1.956 ( -2.660 -0.579 0.681) 2.807 2.096 ( -2.080 0.758 -0.287) 2.232 2.096 ( -2.080 0.758 0.287) 2.232 2.213 ( 1.351 -0.642 -0.817) 1.705 2.213 ( 1.351 -0.642 0.817) 1.705 2.543 ( 0.099 -1.573 -0.905) 1.817 2.543 ( 0.099 -1.573 0.905) 1.817 2.776 ( -9.065 -3.208 -2.734) 9.997 2.776 ( -9.065 -3.208 2.734) 9.997 3.115 ( 3.262 -5.129 -4.171) 7.371 3.115 ( 3.262 -5.129 4.171) 7.371 ======================= Grid point 424 (58/63) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 3.207 1.336 -3.786) 5.138 0.613 ( 3.207 1.336 3.786) 5.138 0.978 ( -1.670 8.481 -0.371) 8.652 0.978 ( -1.670 8.481 0.371) 8.652 1.230 ( 3.741 2.082 -1.498) 4.536 1.230 ( 3.741 2.082 1.498) 4.536 1.902 ( -1.905 -1.873 -0.558) 2.729 1.902 ( -1.905 -1.873 0.558) 2.729 2.068 ( -3.639 3.595 -0.806) 5.178 2.068 ( -3.639 3.595 0.806) 5.178 2.223 ( 0.673 -0.918 -0.597) 1.285 2.223 ( 0.673 -0.918 0.597) 1.285 2.525 ( -1.730 -0.957 -0.855) 2.154 2.525 ( -1.730 -0.957 0.855) 2.154 2.624 ( -5.273 -0.133 -1.830) 5.583 2.624 ( -5.273 -0.133 1.830) 5.583 3.117 ( 3.579 -6.607 -2.970) 8.080 3.117 ( 3.579 -6.607 2.970) 8.080 ======================= Grid point 426 (59/63) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.789 -0.065 -1.911) 2.618 0.665 ( 1.789 -0.065 1.911) 2.618 1.018 ( -3.258 7.897 -0.188) 8.544 1.018 ( -3.258 7.897 0.188) 8.544 1.289 ( 1.727 0.167 -0.651) 1.853 1.289 ( 1.727 0.167 0.651) 1.853 1.861 ( -0.361 -1.945 -0.196) 1.987 1.861 ( -0.361 -1.945 0.196) 1.987 2.049 ( -3.850 5.637 -1.212) 6.933 2.049 ( -3.850 5.637 1.212) 6.933 2.223 ( 0.268 -0.574 -0.503) 0.809 2.223 ( 0.268 -0.574 0.503) 0.809 2.472 ( -3.432 2.064 -1.092) 4.151 2.472 ( -3.432 2.064 1.092) 4.151 2.593 ( 0.020 -0.219 -0.708) 0.741 2.593 ( 0.020 -0.219 0.708) 0.741 3.111 ( 3.604 -6.821 -1.830) 7.928 3.111 ( 3.604 -6.821 1.830) 7.928 ======================= Grid point 448 (60/63) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 1.496 2.592 -3.058) 4.278 0.591 ( 1.496 2.592 3.058) 4.278 1.045 ( 3.135 5.430 -0.191) 6.273 1.045 ( 3.135 5.430 0.191) 6.273 1.201 ( 2.136 3.700 -1.474) 4.519 1.201 ( 2.136 3.700 1.474) 4.519 1.910 ( -1.831 -3.171 -0.854) 3.760 1.910 ( -1.831 -3.171 0.854) 3.760 2.125 ( 0.732 1.267 -0.645) 1.599 2.125 ( 0.732 1.267 0.645) 1.599 2.206 ( -0.029 -0.050 -0.297) 0.303 2.206 ( -0.029 -0.050 0.297) 0.303 2.523 ( -0.248 -0.429 -0.982) 1.100 2.523 ( -0.248 -0.429 0.982) 1.100 2.707 ( -2.129 -3.687 -2.399) 4.887 2.707 ( -2.129 -3.687 2.399) 4.887 3.028 ( -2.016 -3.492 -2.726) 4.867 3.028 ( -2.016 -3.492 2.726) 4.867 ======================= Grid point 450 (61/63) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 1.678 1.296 -1.823) 2.796 0.640 ( 1.678 1.296 1.823) 2.796 1.124 ( -0.412 6.139 -0.760) 6.200 1.124 ( -0.412 6.139 0.760) 6.200 1.260 ( 1.921 0.862 -0.319) 2.130 1.260 ( 1.921 0.862 0.319) 2.130 1.853 ( -1.224 -2.534 -0.279) 2.828 1.853 ( -1.224 -2.534 0.279) 2.828 2.138 ( -1.372 2.870 -0.800) 3.280 2.138 ( -1.372 2.870 0.800) 3.280 2.209 ( 0.573 -0.565 -0.215) 0.833 2.209 ( 0.573 -0.565 0.215) 0.833 2.521 ( -0.268 0.349 -0.641) 0.777 2.521 ( -0.268 0.349 0.641) 0.777 2.645 ( -3.871 2.375 -1.854) 4.905 2.645 ( -3.871 2.375 1.854) 4.905 2.979 ( 2.288 -7.123 -1.472) 7.624 2.979 ( 2.288 -7.123 1.472) 7.624 ======================= Grid point 452 (62/63) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.114 -0.197 -0.493) 0.542 0.662 ( 0.114 -0.197 0.493) 0.542 1.152 ( -3.099 5.367 -0.732) 6.240 1.152 ( -3.099 5.367 0.732) 6.240 1.280 ( 0.555 -0.961 -0.100) 1.115 1.280 ( 0.555 -0.961 0.100) 1.115 1.828 ( 0.722 -1.251 -0.072) 1.446 1.828 ( 0.722 -1.251 0.072) 1.446 2.140 ( -1.909 3.306 -0.881) 3.918 2.140 ( -1.909 3.306 0.881) 3.918 2.211 ( 0.371 -0.642 -0.275) 0.791 2.211 ( 0.371 -0.642 0.275) 0.791 2.519 ( -0.881 1.526 -0.312) 1.790 2.519 ( -0.881 1.526 0.312) 1.790 2.626 ( -2.512 4.351 -1.312) 5.192 2.626 ( -2.512 4.351 1.312) 5.192 2.964 ( 4.498 -7.790 -0.545) 9.012 2.964 ( 4.498 -7.790 0.545) 9.012 ======================= Grid point 478 (63/63) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.357 0.619 -0.419) 0.828 0.660 ( 0.357 0.619 0.419) 0.828 1.214 ( 1.662 2.879 -1.133) 3.512 1.214 ( 1.662 2.879 1.133) 3.512 1.262 ( -0.363 -0.629 -0.788) 1.071 1.262 ( -0.363 -0.629 0.788) 1.071 1.816 ( -0.608 -1.054 -0.004) 1.217 1.816 ( -0.608 -1.054 0.004) 1.217 2.176 ( 0.614 1.064 -0.676) 1.402 2.176 ( 0.614 1.064 0.676) 1.402 2.200 ( -0.185 -0.321 -1.093) 1.154 2.200 ( -0.185 -0.321 1.093) 1.154 2.530 ( 0.211 0.366 -0.224) 0.478 2.530 ( 0.211 0.366 0.224) 0.478 2.711 ( 2.205 3.819 -1.501) 4.658 2.711 ( 2.205 3.819 1.501) 4.658 2.850 ( -3.138 -5.435 -0.080) 6.276 2.850 ( -3.138 -5.435 0.080) 6.276 =================== 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 3/12168 10.0 28.903 28.903 11.127 0.000 0.000 0.000 3/12168 20.0 14.234 14.234 4.344 0.000 0.000 0.000 3/12168 30.0 8.871 8.871 2.698 0.000 0.000 0.000 3/12168 40.0 6.444 6.444 2.006 0.000 0.000 0.000 3/12168 50.0 5.093 5.093 1.618 0.000 0.000 0.000 3/12168 60.0 4.227 4.227 1.363 0.000 0.000 0.000 3/12168 70.0 3.619 3.619 1.180 0.000 0.000 0.000 3/12168 80.0 3.167 3.167 1.040 0.000 0.000 0.000 3/12168 90.0 2.816 2.816 0.930 0.000 0.000 0.000 3/12168 100.0 2.536 2.536 0.841 0.000 0.000 0.000 3/12168 110.0 2.306 2.306 0.767 0.000 0.000 0.000 3/12168 120.0 2.115 2.115 0.705 0.000 0.000 0.000 3/12168 130.0 1.953 1.953 0.653 0.000 0.000 0.000 3/12168 140.0 1.814 1.814 0.607 0.000 0.000 0.000 3/12168 150.0 1.694 1.694 0.568 0.000 0.000 0.000 3/12168 160.0 1.589 1.589 0.533 0.000 0.000 0.000 3/12168 170.0 1.495 1.495 0.502 0.000 0.000 0.000 3/12168 180.0 1.413 1.413 0.475 0.000 0.000 0.000 3/12168 190.0 1.339 1.339 0.450 0.000 0.000 0.000 3/12168 200.0 1.272 1.272 0.428 0.000 0.000 0.000 3/12168 210.0 1.211 1.211 0.408 0.000 0.000 0.000 3/12168 220.0 1.157 1.157 0.389 0.000 0.000 0.000 3/12168 230.0 1.106 1.106 0.373 0.000 0.000 0.000 3/12168 240.0 1.060 1.060 0.357 0.000 0.000 0.000 3/12168 250.0 1.018 1.018 0.343 0.000 0.000 0.000 3/12168 260.0 0.979 0.979 0.330 0.000 0.000 0.000 3/12168 270.0 0.943 0.943 0.318 0.000 0.000 0.000 3/12168 280.0 0.909 0.909 0.307 0.000 0.000 0.000 3/12168 290.0 0.878 0.878 0.296 0.000 0.000 0.000 3/12168 300.0 0.849 0.849 0.286 0.000 0.000 0.000 3/12168 310.0 0.821 0.821 0.277 0.000 0.000 0.000 3/12168 320.0 0.796 0.796 0.269 0.000 0.000 0.000 3/12168 330.0 0.772 0.772 0.260 0.000 0.000 0.000 3/12168 340.0 0.749 0.749 0.253 0.000 0.000 0.000 3/12168 350.0 0.728 0.728 0.246 0.000 0.000 0.000 3/12168 360.0 0.707 0.707 0.239 0.000 0.000 0.000 3/12168 370.0 0.688 0.688 0.232 0.000 0.000 0.000 3/12168 380.0 0.670 0.670 0.226 0.000 0.000 0.000 3/12168 390.0 0.653 0.653 0.221 0.000 0.000 0.000 3/12168 400.0 0.637 0.637 0.215 0.000 0.000 0.000 3/12168 410.0 0.621 0.621 0.210 0.000 0.000 0.000 3/12168 420.0 0.606 0.606 0.205 0.000 0.000 0.000 3/12168 430.0 0.592 0.592 0.200 0.000 0.000 0.000 3/12168 440.0 0.579 0.579 0.196 0.000 0.000 0.000 3/12168 450.0 0.566 0.566 0.191 0.000 0.000 0.000 3/12168 460.0 0.554 0.554 0.187 0.000 0.000 0.000 3/12168 470.0 0.542 0.542 0.183 0.000 0.000 0.000 3/12168 480.0 0.531 0.531 0.179 0.000 0.000 0.000 3/12168 490.0 0.520 0.520 0.176 0.000 0.000 0.000 3/12168 500.0 0.509 0.509 0.172 0.000 0.000 0.000 3/12168 510.0 0.499 0.499 0.169 0.000 0.000 0.000 3/12168 520.0 0.490 0.490 0.166 0.000 0.000 0.000 3/12168 530.0 0.481 0.481 0.162 0.000 0.000 0.000 3/12168 540.0 0.472 0.472 0.159 0.000 0.000 0.000 3/12168 550.0 0.463 0.463 0.157 0.000 0.000 0.000 3/12168 560.0 0.455 0.455 0.154 0.000 0.000 0.000 3/12168 570.0 0.447 0.447 0.151 0.000 0.000 0.000 3/12168 580.0 0.439 0.439 0.148 0.000 0.000 0.000 3/12168 590.0 0.432 0.432 0.146 0.000 0.000 0.000 3/12168 600.0 0.425 0.425 0.144 0.000 0.000 0.000 3/12168 610.0 0.418 0.418 0.141 0.000 0.000 0.000 3/12168 620.0 0.411 0.411 0.139 0.000 0.000 0.000 3/12168 630.0 0.404 0.404 0.137 0.000 0.000 0.000 3/12168 640.0 0.398 0.398 0.135 0.000 0.000 0.000 3/12168 650.0 0.392 0.392 0.133 0.000 0.000 0.000 3/12168 660.0 0.386 0.386 0.130 0.000 0.000 0.000 3/12168 670.0 0.380 0.380 0.129 0.000 0.000 0.000 3/12168 680.0 0.375 0.375 0.127 0.000 0.000 0.000 3/12168 690.0 0.369 0.369 0.125 0.000 0.000 0.000 3/12168 700.0 0.364 0.364 0.123 0.000 0.000 0.000 3/12168 710.0 0.359 0.359 0.121 0.000 0.000 0.000 3/12168 720.0 0.354 0.354 0.120 0.000 0.000 0.000 3/12168 730.0 0.349 0.349 0.118 0.000 0.000 0.000 3/12168 740.0 0.344 0.344 0.116 0.000 0.000 0.000 3/12168 750.0 0.340 0.340 0.115 0.000 0.000 0.000 3/12168 760.0 0.335 0.335 0.113 0.000 0.000 0.000 3/12168 770.0 0.331 0.331 0.112 0.000 0.000 0.000 3/12168 780.0 0.327 0.327 0.110 0.000 0.000 0.000 3/12168 790.0 0.323 0.323 0.109 0.000 0.000 0.000 3/12168 800.0 0.318 0.318 0.108 0.000 0.000 0.000 3/12168 810.0 0.315 0.315 0.106 0.000 0.000 0.000 3/12168 820.0 0.311 0.311 0.105 0.000 0.000 0.000 3/12168 830.0 0.307 0.307 0.104 0.000 0.000 0.000 3/12168 840.0 0.303 0.303 0.103 0.000 0.000 0.000 3/12168 850.0 0.300 0.300 0.101 0.000 0.000 0.000 3/12168 860.0 0.296 0.296 0.100 0.000 0.000 0.000 3/12168 870.0 0.293 0.293 0.099 0.000 0.000 0.000 3/12168 880.0 0.290 0.290 0.098 0.000 0.000 0.000 3/12168 890.0 0.286 0.286 0.097 0.000 0.000 0.000 3/12168 900.0 0.283 0.283 0.096 0.000 0.000 0.000 3/12168 910.0 0.280 0.280 0.095 0.000 0.000 0.000 3/12168 920.0 0.277 0.277 0.094 0.000 0.000 0.000 3/12168 930.0 0.274 0.274 0.093 0.000 0.000 0.000 3/12168 940.0 0.271 0.271 0.092 0.000 0.000 0.000 3/12168 950.0 0.268 0.268 0.091 0.000 0.000 0.000 3/12168 960.0 0.265 0.265 0.090 0.000 0.000 0.000 3/12168 970.0 0.263 0.263 0.089 0.000 0.000 0.000 3/12168 980.0 0.260 0.260 0.088 0.000 0.000 0.000 3/12168 990.0 0.257 0.257 0.087 0.000 0.000 0.000 3/12168 1000.0 0.255 0.255 0.086 0.000 0.000 0.000 3/12168 Thermal conductivity related properties were written into "kappa-m13134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|