----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:08:04]------------------------- 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: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.324601060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.324601060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.367546310000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *3 Br 0.76518997202360 0.76518997202360 0.00000000000000 79.904 4 Br 0.23481002797640 0.23481002797640 0.00000000000000 79.904 5 Br 0.76518997202360 0.23481002797640 0.00000000000000 79.904 6 Br 0.23481002797640 0.76518997202360 0.00000000000000 79.904 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.324601060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.324601060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.367546310000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 Br 0.76518997202360 0.76518997202360 0.00000000000000 79.904 > 3 4 Br 0.23481002797640 0.23481002797640 0.00000000000000 79.904 > 4 5 Br 0.76518997202360 0.23481002797640 0.00000000000000 79.904 > 5 6 Br 0.23481002797640 0.76518997202360 0.00000000000000 79.904 > 6 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.649202120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649202120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.470185239999999 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 2 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 2 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 2 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 2 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 2 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 2 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 2 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 2 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 2 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 2 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 2 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 2 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 2 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 2 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 2 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 2 *33 Br 0.38259498601180 0.38259498601180 0.00000000000000 79.904 > 3 34 Br 0.88259498601180 0.38259498601180 0.00000000000000 79.904 > 3 35 Br 0.38259498601180 0.88259498601180 0.00000000000000 79.904 > 3 36 Br 0.88259498601180 0.88259498601180 0.00000000000000 79.904 > 3 37 Br 0.38259498601180 0.38259498601180 0.25000000000000 79.904 > 3 38 Br 0.88259498601180 0.38259498601180 0.25000000000000 79.904 > 3 39 Br 0.38259498601180 0.88259498601180 0.25000000000000 79.904 > 3 40 Br 0.88259498601180 0.88259498601180 0.25000000000000 79.904 > 3 41 Br 0.38259498601180 0.38259498601180 0.50000000000000 79.904 > 3 42 Br 0.88259498601180 0.38259498601180 0.50000000000000 79.904 > 3 43 Br 0.38259498601180 0.88259498601180 0.50000000000000 79.904 > 3 44 Br 0.88259498601180 0.88259498601180 0.50000000000000 79.904 > 3 45 Br 0.38259498601180 0.38259498601180 0.75000000000000 79.904 > 3 46 Br 0.88259498601180 0.38259498601180 0.75000000000000 79.904 > 3 47 Br 0.38259498601180 0.88259498601180 0.75000000000000 79.904 > 3 48 Br 0.88259498601180 0.88259498601180 0.75000000000000 79.904 > 3 49 Br 0.11740501398820 0.11740501398820 0.00000000000000 79.904 > 4 50 Br 0.61740501398820 0.11740501398820 0.00000000000000 79.904 > 4 51 Br 0.11740501398820 0.61740501398820 0.00000000000000 79.904 > 4 52 Br 0.61740501398820 0.61740501398820 0.00000000000000 79.904 > 4 53 Br 0.11740501398820 0.11740501398820 0.25000000000000 79.904 > 4 54 Br 0.61740501398820 0.11740501398820 0.25000000000000 79.904 > 4 55 Br 0.11740501398820 0.61740501398820 0.25000000000000 79.904 > 4 56 Br 0.61740501398820 0.61740501398820 0.25000000000000 79.904 > 4 57 Br 0.11740501398820 0.11740501398820 0.50000000000000 79.904 > 4 58 Br 0.61740501398820 0.11740501398820 0.50000000000000 79.904 > 4 59 Br 0.11740501398820 0.61740501398820 0.50000000000000 79.904 > 4 60 Br 0.61740501398820 0.61740501398820 0.50000000000000 79.904 > 4 61 Br 0.11740501398820 0.11740501398820 0.75000000000000 79.904 > 4 62 Br 0.61740501398820 0.11740501398820 0.75000000000000 79.904 > 4 63 Br 0.11740501398820 0.61740501398820 0.75000000000000 79.904 > 4 64 Br 0.61740501398820 0.61740501398820 0.75000000000000 79.904 > 4 65 Br 0.38259498601180 0.11740501398820 0.00000000000000 79.904 > 5 66 Br 0.88259498601180 0.11740501398820 0.00000000000000 79.904 > 5 67 Br 0.38259498601180 0.61740501398820 0.00000000000000 79.904 > 5 68 Br 0.88259498601180 0.61740501398820 0.00000000000000 79.904 > 5 69 Br 0.38259498601180 0.11740501398820 0.25000000000000 79.904 > 5 70 Br 0.88259498601180 0.11740501398820 0.25000000000000 79.904 > 5 71 Br 0.38259498601180 0.61740501398820 0.25000000000000 79.904 > 5 72 Br 0.88259498601180 0.61740501398820 0.25000000000000 79.904 > 5 73 Br 0.38259498601180 0.11740501398820 0.50000000000000 79.904 > 5 74 Br 0.88259498601180 0.11740501398820 0.50000000000000 79.904 > 5 75 Br 0.38259498601180 0.61740501398820 0.50000000000000 79.904 > 5 76 Br 0.88259498601180 0.61740501398820 0.50000000000000 79.904 > 5 77 Br 0.38259498601180 0.11740501398820 0.75000000000000 79.904 > 5 78 Br 0.88259498601180 0.11740501398820 0.75000000000000 79.904 > 5 79 Br 0.38259498601180 0.61740501398820 0.75000000000000 79.904 > 5 80 Br 0.88259498601180 0.61740501398820 0.75000000000000 79.904 > 5 81 Br 0.11740501398820 0.38259498601180 0.00000000000000 79.904 > 6 82 Br 0.61740501398820 0.38259498601180 0.00000000000000 79.904 > 6 83 Br 0.11740501398820 0.88259498601180 0.00000000000000 79.904 > 6 84 Br 0.61740501398820 0.88259498601180 0.00000000000000 79.904 > 6 85 Br 0.11740501398820 0.38259498601180 0.25000000000000 79.904 > 6 86 Br 0.61740501398820 0.38259498601180 0.25000000000000 79.904 > 6 87 Br 0.11740501398820 0.88259498601180 0.25000000000000 79.904 > 6 88 Br 0.61740501398820 0.88259498601180 0.25000000000000 79.904 > 6 89 Br 0.11740501398820 0.38259498601180 0.50000000000000 79.904 > 6 90 Br 0.61740501398820 0.38259498601180 0.50000000000000 79.904 > 6 91 Br 0.11740501398820 0.88259498601180 0.50000000000000 79.904 > 6 92 Br 0.61740501398820 0.88259498601180 0.50000000000000 79.904 > 6 93 Br 0.11740501398820 0.38259498601180 0.75000000000000 79.904 > 6 94 Br 0.61740501398820 0.38259498601180 0.75000000000000 79.904 > 6 95 Br 0.11740501398820 0.88259498601180 0.75000000000000 79.904 > 6 96 Br 0.61740501398820 0.88259498601180 0.75000000000000 79.904 > 6 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 7 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 7 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 7 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 7 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 7 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 7 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 7 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 7 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 7 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 7 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 7 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 7 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 7 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 7 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3631803 0.0000000 0.0000000 0.0000000 3.3631803 0.0000000 0.0000000 0.0000000 2.6631641 -------------------------- Born effective charges -------------------------- 1 K 0.6470772 0.0000000 0.0000000 0.0000000 1.6389966 0.0000000 0.0000000 0.0000000 1.3118018 2 K 1.6389966 0.0000000 0.0000000 0.0000000 0.6470772 0.0000000 0.0000000 0.0000000 1.3118018 3 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 4 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 5 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 6 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 7 Pt 0.6558230 0.0000000 0.0000000 0.0000000 0.6558230 0.0000000 0.0000000 0.0000000 -0.4455186 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.220 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.226 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:08:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:08]------------------------- 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): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.324601060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.324601060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.367546310000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Br 0.76518997202360 0.76518997202360 0.00000000000000 79.904 4 Br 0.23481002797640 0.23481002797640 0.00000000000000 79.904 5 Br 0.76518997202360 0.23481002797640 0.00000000000000 79.904 6 Br 0.23481002797640 0.76518997202360 0.00000000000000 79.904 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.649202120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649202120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.470185239999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 17 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 17 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 17 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 33 Br 0.38259498601180 0.38259498601180 0.00000000000000 79.904 > 33 34 Br 0.88259498601180 0.38259498601180 0.00000000000000 79.904 > 33 35 Br 0.38259498601180 0.88259498601180 0.00000000000000 79.904 > 33 36 Br 0.88259498601180 0.88259498601180 0.00000000000000 79.904 > 33 37 Br 0.38259498601180 0.38259498601180 0.25000000000000 79.904 > 33 38 Br 0.88259498601180 0.38259498601180 0.25000000000000 79.904 > 33 39 Br 0.38259498601180 0.88259498601180 0.25000000000000 79.904 > 33 40 Br 0.88259498601180 0.88259498601180 0.25000000000000 79.904 > 33 41 Br 0.38259498601180 0.38259498601180 0.50000000000000 79.904 > 33 42 Br 0.88259498601180 0.38259498601180 0.50000000000000 79.904 > 33 43 Br 0.38259498601180 0.88259498601180 0.50000000000000 79.904 > 33 44 Br 0.88259498601180 0.88259498601180 0.50000000000000 79.904 > 33 45 Br 0.38259498601180 0.38259498601180 0.75000000000000 79.904 > 33 46 Br 0.88259498601180 0.38259498601180 0.75000000000000 79.904 > 33 47 Br 0.38259498601180 0.88259498601180 0.75000000000000 79.904 > 33 48 Br 0.88259498601180 0.88259498601180 0.75000000000000 79.904 > 33 49 Br 0.11740501398820 0.11740501398820 0.00000000000000 79.904 > 49 50 Br 0.61740501398820 0.11740501398820 0.00000000000000 79.904 > 49 51 Br 0.11740501398820 0.61740501398820 0.00000000000000 79.904 > 49 52 Br 0.61740501398820 0.61740501398820 0.00000000000000 79.904 > 49 53 Br 0.11740501398820 0.11740501398820 0.25000000000000 79.904 > 49 54 Br 0.61740501398820 0.11740501398820 0.25000000000000 79.904 > 49 55 Br 0.11740501398820 0.61740501398820 0.25000000000000 79.904 > 49 56 Br 0.61740501398820 0.61740501398820 0.25000000000000 79.904 > 49 57 Br 0.11740501398820 0.11740501398820 0.50000000000000 79.904 > 49 58 Br 0.61740501398820 0.11740501398820 0.50000000000000 79.904 > 49 59 Br 0.11740501398820 0.61740501398820 0.50000000000000 79.904 > 49 60 Br 0.61740501398820 0.61740501398820 0.50000000000000 79.904 > 49 61 Br 0.11740501398820 0.11740501398820 0.75000000000000 79.904 > 49 62 Br 0.61740501398820 0.11740501398820 0.75000000000000 79.904 > 49 63 Br 0.11740501398820 0.61740501398820 0.75000000000000 79.904 > 49 64 Br 0.61740501398820 0.61740501398820 0.75000000000000 79.904 > 49 65 Br 0.38259498601180 0.11740501398820 0.00000000000000 79.904 > 65 66 Br 0.88259498601180 0.11740501398820 0.00000000000000 79.904 > 65 67 Br 0.38259498601180 0.61740501398820 0.00000000000000 79.904 > 65 68 Br 0.88259498601180 0.61740501398820 0.00000000000000 79.904 > 65 69 Br 0.38259498601180 0.11740501398820 0.25000000000000 79.904 > 65 70 Br 0.88259498601180 0.11740501398820 0.25000000000000 79.904 > 65 71 Br 0.38259498601180 0.61740501398820 0.25000000000000 79.904 > 65 72 Br 0.88259498601180 0.61740501398820 0.25000000000000 79.904 > 65 73 Br 0.38259498601180 0.11740501398820 0.50000000000000 79.904 > 65 74 Br 0.88259498601180 0.11740501398820 0.50000000000000 79.904 > 65 75 Br 0.38259498601180 0.61740501398820 0.50000000000000 79.904 > 65 76 Br 0.88259498601180 0.61740501398820 0.50000000000000 79.904 > 65 77 Br 0.38259498601180 0.11740501398820 0.75000000000000 79.904 > 65 78 Br 0.88259498601180 0.11740501398820 0.75000000000000 79.904 > 65 79 Br 0.38259498601180 0.61740501398820 0.75000000000000 79.904 > 65 80 Br 0.88259498601180 0.61740501398820 0.75000000000000 79.904 > 65 81 Br 0.11740501398820 0.38259498601180 0.00000000000000 79.904 > 81 82 Br 0.61740501398820 0.38259498601180 0.00000000000000 79.904 > 81 83 Br 0.11740501398820 0.88259498601180 0.00000000000000 79.904 > 81 84 Br 0.61740501398820 0.88259498601180 0.00000000000000 79.904 > 81 85 Br 0.11740501398820 0.38259498601180 0.25000000000000 79.904 > 81 86 Br 0.61740501398820 0.38259498601180 0.25000000000000 79.904 > 81 87 Br 0.11740501398820 0.88259498601180 0.25000000000000 79.904 > 81 88 Br 0.61740501398820 0.88259498601180 0.25000000000000 79.904 > 81 89 Br 0.11740501398820 0.38259498601180 0.50000000000000 79.904 > 81 90 Br 0.61740501398820 0.38259498601180 0.50000000000000 79.904 > 81 91 Br 0.11740501398820 0.88259498601180 0.50000000000000 79.904 > 81 92 Br 0.61740501398820 0.88259498601180 0.50000000000000 79.904 > 81 93 Br 0.11740501398820 0.38259498601180 0.75000000000000 79.904 > 81 94 Br 0.61740501398820 0.38259498601180 0.75000000000000 79.904 > 81 95 Br 0.11740501398820 0.88259498601180 0.75000000000000 79.904 > 81 96 Br 0.61740501398820 0.88259498601180 0.75000000000000 79.904 > 81 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3631803 0.0000000 0.0000000 0.0000000 3.3631803 0.0000000 0.0000000 0.0000000 2.6631641 -------------------------- Born effective charges -------------------------- 1 K 0.6470772 0.0000000 0.0000000 0.0000000 1.6389966 0.0000000 0.0000000 0.0000000 1.3118018 2 K 1.6389966 0.0000000 0.0000000 0.0000000 0.6470772 0.0000000 0.0000000 0.0000000 1.3118018 3 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 4 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 5 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 6 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 7 Pt 0.6558230 0.0000000 0.0000000 0.0000000 0.6558230 0.0000000 0.0000000 0.0000000 -0.4455186 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 97, 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: 0.00000002 (yyx) 0.00000002 (yyx) 0.00000002 (yxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:08:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:14]------------------------- 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): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.324601060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.324601060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.367546310000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Br 0.76518997202360 0.76518997202360 0.00000000000000 79.904 4 Br 0.23481002797640 0.23481002797640 0.00000000000000 79.904 5 Br 0.76518997202360 0.23481002797640 0.00000000000000 79.904 6 Br 0.23481002797640 0.76518997202360 0.00000000000000 79.904 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.649202120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649202120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.470185239999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 17 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 17 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 17 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 33 Br 0.38259498601180 0.38259498601180 0.00000000000000 79.904 > 33 34 Br 0.88259498601180 0.38259498601180 0.00000000000000 79.904 > 33 35 Br 0.38259498601180 0.88259498601180 0.00000000000000 79.904 > 33 36 Br 0.88259498601180 0.88259498601180 0.00000000000000 79.904 > 33 37 Br 0.38259498601180 0.38259498601180 0.25000000000000 79.904 > 33 38 Br 0.88259498601180 0.38259498601180 0.25000000000000 79.904 > 33 39 Br 0.38259498601180 0.88259498601180 0.25000000000000 79.904 > 33 40 Br 0.88259498601180 0.88259498601180 0.25000000000000 79.904 > 33 41 Br 0.38259498601180 0.38259498601180 0.50000000000000 79.904 > 33 42 Br 0.88259498601180 0.38259498601180 0.50000000000000 79.904 > 33 43 Br 0.38259498601180 0.88259498601180 0.50000000000000 79.904 > 33 44 Br 0.88259498601180 0.88259498601180 0.50000000000000 79.904 > 33 45 Br 0.38259498601180 0.38259498601180 0.75000000000000 79.904 > 33 46 Br 0.88259498601180 0.38259498601180 0.75000000000000 79.904 > 33 47 Br 0.38259498601180 0.88259498601180 0.75000000000000 79.904 > 33 48 Br 0.88259498601180 0.88259498601180 0.75000000000000 79.904 > 33 49 Br 0.11740501398820 0.11740501398820 0.00000000000000 79.904 > 49 50 Br 0.61740501398820 0.11740501398820 0.00000000000000 79.904 > 49 51 Br 0.11740501398820 0.61740501398820 0.00000000000000 79.904 > 49 52 Br 0.61740501398820 0.61740501398820 0.00000000000000 79.904 > 49 53 Br 0.11740501398820 0.11740501398820 0.25000000000000 79.904 > 49 54 Br 0.61740501398820 0.11740501398820 0.25000000000000 79.904 > 49 55 Br 0.11740501398820 0.61740501398820 0.25000000000000 79.904 > 49 56 Br 0.61740501398820 0.61740501398820 0.25000000000000 79.904 > 49 57 Br 0.11740501398820 0.11740501398820 0.50000000000000 79.904 > 49 58 Br 0.61740501398820 0.11740501398820 0.50000000000000 79.904 > 49 59 Br 0.11740501398820 0.61740501398820 0.50000000000000 79.904 > 49 60 Br 0.61740501398820 0.61740501398820 0.50000000000000 79.904 > 49 61 Br 0.11740501398820 0.11740501398820 0.75000000000000 79.904 > 49 62 Br 0.61740501398820 0.11740501398820 0.75000000000000 79.904 > 49 63 Br 0.11740501398820 0.61740501398820 0.75000000000000 79.904 > 49 64 Br 0.61740501398820 0.61740501398820 0.75000000000000 79.904 > 49 65 Br 0.38259498601180 0.11740501398820 0.00000000000000 79.904 > 65 66 Br 0.88259498601180 0.11740501398820 0.00000000000000 79.904 > 65 67 Br 0.38259498601180 0.61740501398820 0.00000000000000 79.904 > 65 68 Br 0.88259498601180 0.61740501398820 0.00000000000000 79.904 > 65 69 Br 0.38259498601180 0.11740501398820 0.25000000000000 79.904 > 65 70 Br 0.88259498601180 0.11740501398820 0.25000000000000 79.904 > 65 71 Br 0.38259498601180 0.61740501398820 0.25000000000000 79.904 > 65 72 Br 0.88259498601180 0.61740501398820 0.25000000000000 79.904 > 65 73 Br 0.38259498601180 0.11740501398820 0.50000000000000 79.904 > 65 74 Br 0.88259498601180 0.11740501398820 0.50000000000000 79.904 > 65 75 Br 0.38259498601180 0.61740501398820 0.50000000000000 79.904 > 65 76 Br 0.88259498601180 0.61740501398820 0.50000000000000 79.904 > 65 77 Br 0.38259498601180 0.11740501398820 0.75000000000000 79.904 > 65 78 Br 0.88259498601180 0.11740501398820 0.75000000000000 79.904 > 65 79 Br 0.38259498601180 0.61740501398820 0.75000000000000 79.904 > 65 80 Br 0.88259498601180 0.61740501398820 0.75000000000000 79.904 > 65 81 Br 0.11740501398820 0.38259498601180 0.00000000000000 79.904 > 81 82 Br 0.61740501398820 0.38259498601180 0.00000000000000 79.904 > 81 83 Br 0.11740501398820 0.88259498601180 0.00000000000000 79.904 > 81 84 Br 0.61740501398820 0.88259498601180 0.00000000000000 79.904 > 81 85 Br 0.11740501398820 0.38259498601180 0.25000000000000 79.904 > 81 86 Br 0.61740501398820 0.38259498601180 0.25000000000000 79.904 > 81 87 Br 0.11740501398820 0.88259498601180 0.25000000000000 79.904 > 81 88 Br 0.61740501398820 0.88259498601180 0.25000000000000 79.904 > 81 89 Br 0.11740501398820 0.38259498601180 0.50000000000000 79.904 > 81 90 Br 0.61740501398820 0.38259498601180 0.50000000000000 79.904 > 81 91 Br 0.11740501398820 0.88259498601180 0.50000000000000 79.904 > 81 92 Br 0.61740501398820 0.88259498601180 0.50000000000000 79.904 > 81 93 Br 0.11740501398820 0.38259498601180 0.75000000000000 79.904 > 81 94 Br 0.61740501398820 0.38259498601180 0.75000000000000 79.904 > 81 95 Br 0.11740501398820 0.88259498601180 0.75000000000000 79.904 > 81 96 Br 0.61740501398820 0.88259498601180 0.75000000000000 79.904 > 81 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3631803 0.0000000 0.0000000 0.0000000 3.3631803 0.0000000 0.0000000 0.0000000 2.6631641 -------------------------- Born effective charges -------------------------- 1 K 0.6470772 0.0000000 0.0000000 0.0000000 1.6389966 0.0000000 0.0000000 0.0000000 1.3118018 2 K 1.6389966 0.0000000 0.0000000 0.0000000 0.6470772 0.0000000 0.0000000 0.0000000 1.3118018 3 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 4 Br -0.7354742 -0.3368042 0.0000000 -0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 5 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 6 Br -0.7354742 0.3368042 0.0000000 0.3368042 -0.7354742 0.0000000 0.0000000 0.0000000 -0.5445213 7 Pt 0.6558230 0.0000000 0.0000000 0.0000000 0.6558230 0.0000000 0.0000000 0.0000000 -0.4455186 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyx) 0.00000002 (yyx) 0.00000002 (yxy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 11 ] 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: 0.67, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 6.254 ( 0.000 0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 10.925 0.000 0.000) 10.925 0.236 ( 12.113 0.000 0.000) 12.113 0.483 ( 23.763 0.000 0.000) 23.763 1.377 ( -6.099 0.000 0.000) 6.099 1.428 ( -1.075 0.000 0.000) 1.075 1.521 ( -3.059 0.000 0.000) 3.059 2.100 ( 0.513 0.000 0.000) 0.513 2.230 ( 5.376 0.000 0.000) 5.376 2.593 ( 2.269 0.000 0.000) 2.269 2.627 ( 0.657 0.000 0.000) 0.657 2.930 ( 2.655 0.000 0.000) 2.655 2.948 ( 0.409 0.000 0.000) 0.409 3.067 ( -6.179 0.000 0.000) 6.179 3.569 ( -2.220 0.000 0.000) 2.220 3.645 ( 2.411 0.000 0.000) 2.411 3.699 ( -2.538 0.000 0.000) 2.538 3.947 ( 0.579 0.000 0.000) 0.579 5.734 ( 0.941 0.000 0.000) 0.941 6.246 ( -0.767 0.000 0.000) 0.767 7.039 ( -3.089 0.000 0.000) 3.089 7.177 ( 0.296 0.000 0.000) 0.296 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 9.608 0.000 0.000) 9.608 0.471 ( 11.850 0.000 0.000) 11.850 0.903 ( 18.561 0.000 0.000) 18.561 1.221 ( -9.428 0.000 0.000) 9.428 1.404 ( -1.309 0.000 0.000) 1.309 1.447 ( -4.148 0.000 0.000) 4.148 2.112 ( 0.599 0.000 0.000) 0.599 2.349 ( 5.914 0.000 0.000) 5.914 2.636 ( 1.801 0.000 0.000) 1.801 2.644 ( 0.963 0.000 0.000) 0.963 2.919 ( -8.260 0.000 0.000) 8.260 2.964 ( 1.295 0.000 0.000) 1.295 3.006 ( 4.826 0.000 0.000) 4.826 3.509 ( -3.727 0.000 0.000) 3.727 3.634 ( -3.803 0.000 0.000) 3.803 3.696 ( 2.480 0.000 0.000) 2.480 3.959 ( 0.578 0.000 0.000) 0.578 5.758 ( 1.412 0.000 0.000) 1.412 6.228 ( -0.951 0.000 0.000) 0.951 6.964 ( -4.104 0.000 0.000) 4.104 7.184 ( 0.360 0.000 0.000) 0.360 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 4.264 0.000 0.000) 4.264 0.682 ( 8.561 0.000 0.000) 8.561 1.037 ( -7.931 0.000 0.000) 7.931 1.169 ( 7.606 0.000 0.000) 7.606 1.379 ( -2.232 0.000 0.000) 2.232 1.384 ( -0.573 0.000 0.000) 0.573 2.121 ( 0.254 0.000 0.000) 0.254 2.433 ( 2.347 0.000 0.000) 2.347 2.659 ( 0.548 0.000 0.000) 0.548 2.663 ( 0.929 0.000 0.000) 0.929 2.782 ( -4.682 0.000 0.000) 4.682 2.992 ( 1.104 0.000 0.000) 1.104 3.093 ( 3.161 0.000 0.000) 3.161 3.440 ( -2.541 0.000 0.000) 2.541 3.571 ( -2.086 0.000 0.000) 2.086 3.732 ( 1.027 0.000 0.000) 1.027 3.967 ( 0.199 0.000 0.000) 0.199 5.782 ( 0.737 0.000 0.000) 0.737 6.213 ( -0.422 0.000 0.000) 0.422 6.900 ( -1.939 0.000 0.000) 1.939 7.189 ( 0.157 0.000 0.000) 0.157 ======================= Grid point 8 (5/60) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 8.041 8.041 0.000) 11.371 0.434 ( 10.556 10.556 0.000) 14.929 0.592 ( 14.050 14.050 0.000) 19.870 1.345 ( -4.526 -4.526 0.000) 6.401 1.388 ( -2.523 -2.523 0.000) 3.568 1.490 ( -2.994 -2.994 0.000) 4.234 2.106 ( 0.511 0.511 0.000) 0.723 2.206 ( 0.552 0.552 0.000) 0.781 2.626 ( 2.945 2.945 0.000) 4.165 2.690 ( 3.609 3.609 0.000) 5.104 2.843 ( -3.444 -3.444 0.000) 4.870 2.949 ( 2.018 2.018 0.000) 2.854 3.159 ( 1.440 1.440 0.000) 2.037 3.546 ( -2.259 -2.259 0.000) 3.195 3.644 ( 0.280 0.280 0.000) 0.396 3.707 ( -0.610 -0.610 0.000) 0.862 3.912 ( -1.595 -1.595 0.000) 2.256 5.750 ( 1.152 1.152 0.000) 1.630 6.238 ( -0.760 -0.760 0.000) 1.074 7.048 ( -1.075 -1.075 0.000) 1.520 7.136 ( -1.872 -1.872 0.000) 2.648 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 10.203 3.948 0.000) 10.940 0.595 ( 7.995 13.314 0.000) 15.530 0.916 ( 14.973 2.743 0.000) 15.222 1.202 ( -9.074 -2.012 0.000) 9.294 1.353 ( -1.447 -4.691 0.000) 4.909 1.422 ( -3.281 -2.681 0.000) 4.237 2.117 ( 0.603 0.514 0.000) 0.792 2.238 ( 1.493 -7.961 0.000) 8.100 2.684 ( 2.497 4.501 0.000) 5.147 2.725 ( 0.214 6.206 0.000) 6.210 2.850 ( 3.514 -1.022 0.000) 3.660 3.011 ( 4.237 0.611 0.000) 4.280 3.124 ( -3.734 8.844 0.000) 9.600 3.485 ( -3.830 -2.401 0.000) 4.520 3.641 ( -2.349 -0.944 0.000) 2.531 3.682 ( 0.156 -0.174 0.000) 0.233 3.904 ( 0.309 -4.963 0.000) 4.972 5.774 ( 1.277 1.331 0.000) 1.844 6.220 ( -0.958 -0.757 0.000) 1.221 6.981 ( -4.417 1.437 0.000) 4.645 7.134 ( 0.650 -4.606 0.000) 4.652 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 8.087 1.968 0.000) 8.323 0.733 ( 4.838 14.462 0.000) 15.249 1.023 ( -7.825 -1.334 0.000) 7.938 1.091 ( 2.711 -5.426 0.000) 6.065 1.332 ( -0.599 -4.974 0.000) 5.010 1.398 ( 0.905 0.313 0.000) 0.957 2.126 ( 0.257 0.523 0.000) 0.583 2.247 ( -0.178 -13.151 0.000) 13.152 2.715 ( 0.761 5.491 0.000) 5.543 2.725 ( 0.040 5.704 0.000) 5.704 2.929 ( 3.345 9.213 0.000) 9.801 3.051 ( -2.906 6.449 0.000) 7.073 3.092 ( 3.097 -0.075 0.000) 3.098 3.413 ( -2.688 -2.697 0.000) 3.807 3.583 ( -2.165 1.006 0.000) 2.388 3.701 ( 0.798 -3.137 0.000) 3.237 3.910 ( 0.163 -5.586 0.000) 5.588 5.794 ( 0.649 1.190 0.000) 1.356 6.205 ( -0.433 -0.774 0.000) 0.887 6.912 ( -2.067 1.143 0.000) 2.362 7.144 ( 0.292 -4.360 0.000) 4.370 ======================= Grid point 16 (8/60) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 6.803 6.803 0.000) 9.622 0.793 ( 7.226 7.226 0.000) 10.219 1.057 ( 9.427 9.427 0.000) 13.332 1.130 ( -5.819 -5.819 0.000) 8.229 1.257 ( -4.037 -4.037 0.000) 5.710 1.353 ( -3.278 -3.278 0.000) 4.636 2.099 ( -5.960 -5.960 0.000) 8.429 2.129 ( 0.616 0.616 0.000) 0.871 2.785 ( 5.006 5.006 0.000) 7.079 2.833 ( 3.248 3.248 0.000) 4.593 2.900 ( 6.963 6.963 0.000) 9.848 3.035 ( 2.117 2.117 0.000) 2.993 3.248 ( 2.981 2.981 0.000) 4.216 3.419 ( -4.202 -4.202 0.000) 5.943 3.589 ( -2.609 -2.609 0.000) 3.689 3.688 ( -0.832 -0.832 0.000) 1.176 3.805 ( -4.013 -4.013 0.000) 5.675 5.801 ( 1.326 1.326 0.000) 1.875 6.202 ( -0.960 -0.960 0.000) 1.357 6.997 ( -1.387 -1.387 0.000) 1.962 7.043 ( -2.585 -2.585 0.000) 3.656 ======================= Grid point 17 (9/60) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 6.841 4.052 0.000) 7.951 0.933 ( 6.974 0.928 0.000) 7.035 0.990 ( -7.034 -1.925 0.000) 7.292 1.107 ( -4.273 11.075 0.000) 11.870 1.210 ( -1.067 -7.014 0.000) 7.095 1.370 ( 3.614 -2.832 0.000) 4.591 2.012 ( -2.643 -10.300 0.000) 10.634 2.138 ( 0.266 0.631 0.000) 0.684 2.853 ( 1.710 8.012 0.000) 8.193 2.870 ( 0.955 8.222 0.000) 8.277 3.063 ( 8.095 5.666 0.000) 9.881 3.091 ( 2.761 -0.024 0.000) 2.761 3.224 ( -4.700 9.468 0.000) 10.571 3.337 ( -3.292 -5.050 0.000) 6.029 3.578 ( 1.385 -3.604 0.000) 3.861 3.635 ( -3.400 -1.478 0.000) 3.707 3.769 ( -0.428 -8.216 0.000) 8.228 5.821 ( 0.593 1.368 0.000) 1.491 6.187 ( -0.438 -0.947 0.000) 1.044 6.938 ( -2.223 1.293 0.000) 2.572 7.041 ( 0.393 -5.443 0.000) 5.458 ======================= Grid point 24 (10/60) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 5.085 5.085 0.000) 7.191 0.928 ( -0.007 -0.007 0.000) 0.010 0.947 ( -2.818 -2.818 0.000) 3.985 1.088 ( -4.299 -4.299 0.000) 6.079 1.308 ( 3.268 3.268 0.000) 4.621 1.320 ( 1.477 1.477 0.000) 2.089 1.863 ( -4.456 -4.456 0.000) 6.301 2.148 ( 0.273 0.273 0.000) 0.387 2.994 ( 3.406 3.406 0.000) 4.818 3.000 ( 5.831 5.831 0.000) 8.247 3.096 ( 0.843 0.843 0.000) 1.192 3.179 ( 5.738 5.738 0.000) 8.114 3.227 ( -5.486 -5.486 0.000) 7.758 3.374 ( 3.777 3.777 0.000) 5.342 3.480 ( -2.310 -2.310 0.000) 3.267 3.598 ( -6.341 -6.341 0.000) 8.968 3.646 ( -0.879 -0.879 0.000) 1.244 5.842 ( 0.610 0.610 0.000) 0.862 6.173 ( -0.418 -0.418 0.000) 0.590 6.954 ( -0.636 -0.636 0.000) 0.900 6.961 ( -1.285 -1.285 0.000) 1.817 ======================= Grid point 49 (11/60) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 0.000 0.000 11.412) 11.412 0.245 ( 0.000 0.000 11.412) 11.412 0.445 ( 0.000 0.000 20.356) 20.356 1.435 ( -0.000 -0.000 -0.672) 0.672 1.435 ( 0.000 0.000 -0.672) 0.672 1.549 ( 0.000 0.000 -0.426) 0.426 2.120 ( 0.000 0.000 2.311) 2.311 2.186 ( 0.000 -0.000 1.397) 1.397 2.186 ( -0.000 -0.000 1.397) 1.397 2.833 ( -0.000 -0.000 2.029) 2.029 2.878 ( 0.000 -0.000 -2.341) 2.341 2.928 ( 0.000 0.000 -1.446) 1.446 2.928 ( -0.000 -0.000 -1.446) 1.446 3.663 ( 0.000 0.000 4.073) 4.073 3.707 ( -0.000 0.000 -1.687) 1.687 3.707 ( 0.000 -0.000 -1.687) 1.687 4.348 ( -0.000 -0.000 -0.363) 0.363 5.724 ( -0.000 -0.000 -0.088) 0.088 6.253 ( 0.000 0.000 -0.115) 0.115 7.066 ( 0.000 0.000 -0.431) 0.431 7.066 ( -0.000 -0.000 -0.431) 0.431 ======================= Grid point 50 (12/60) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 6.334 0.000 7.964) 10.176 0.379 ( 8.478 0.000 9.458) 12.701 0.620 ( 16.256 0.000 11.944) 20.173 1.384 ( -5.170 0.000 0.241) 5.176 1.416 ( -1.638 0.000 -1.228) 2.047 1.532 ( -1.862 0.000 0.871) 2.055 2.115 ( 0.084 0.000 1.301) 1.304 2.249 ( 5.417 0.000 1.890) 5.737 2.356 ( 9.729 0.000 -6.991) 11.980 2.756 ( -4.063 0.000 2.256) 4.647 2.908 ( 3.343 0.000 -1.566) 3.691 2.931 ( 0.353 0.000 -1.498) 1.539 3.006 ( 2.281 0.000 -1.614) 2.794 3.674 ( 1.021 0.000 3.258) 3.414 3.682 ( -2.530 0.000 -1.679) 3.037 3.703 ( -1.142 0.000 1.763) 2.101 4.063 ( -15.292 0.000 7.809) 17.171 5.733 ( 0.943 0.000 -0.085) 0.947 6.243 ( -0.817 0.000 -0.201) 0.841 7.034 ( -3.050 0.000 -0.395) 3.076 7.127 ( 2.986 0.000 -2.792) 4.088 ======================= Grid point 51 (13/60) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 7.419 0.000 3.572) 8.235 0.552 ( 9.457 0.000 6.736) 11.611 0.942 ( 13.514 0.000 3.638) 13.995 1.261 ( -5.867 0.000 3.390) 6.776 1.384 ( -1.355 0.000 -1.320) 1.892 1.478 ( -3.460 0.000 2.231) 4.117 2.124 ( 0.661 0.000 1.009) 1.207 2.366 ( 5.751 0.000 1.663) 5.987 2.483 ( 3.650 0.000 -7.067) 7.954 2.692 ( -2.694 0.000 -0.363) 2.719 2.945 ( 1.174 0.000 -1.680) 2.050 2.957 ( -1.171 0.000 2.925) 3.151 3.034 ( 4.255 0.000 1.740) 4.597 3.617 ( -3.784 0.000 -1.648) 4.127 3.621 ( -6.356 0.000 8.495) 10.610 3.705 ( 1.422 0.000 1.074) 1.782 3.905 ( -2.482 0.000 -4.528) 5.164 5.758 ( 1.413 0.000 -0.081) 1.416 6.225 ( -0.904 0.000 -0.228) 0.932 6.960 ( -4.052 0.000 -0.308) 4.064 7.164 ( 1.095 0.000 -1.671) 1.998 ======================= Grid point 52 (14/60) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 3.420 0.000 0.990) 3.560 0.736 ( 8.302 0.000 4.545) 9.465 0.990 ( -5.922 0.000 -1.924) 6.227 1.278 ( 4.809 0.000 7.607) 8.999 1.373 ( 0.431 0.000 0.134) 0.452 1.411 ( -2.850 0.000 1.821) 3.382 2.135 ( 0.324 0.000 1.174) 1.218 2.448 ( 2.301 0.000 1.462) 2.726 2.513 ( 0.022 0.000 -7.812) 7.812 2.655 ( -0.924 0.000 -1.267) 1.568 2.915 ( -1.545 0.000 7.677) 7.831 2.971 ( 1.027 0.000 -1.910) 2.169 3.137 ( 4.222 0.000 3.215) 5.307 3.501 ( -4.459 0.000 5.515) 7.092 3.553 ( -2.067 0.000 -1.598) 2.613 3.727 ( 0.638 0.000 -0.210) 0.671 3.890 ( -0.034 0.000 -6.896) 6.896 5.781 ( 0.736 0.000 -0.081) 0.741 6.211 ( -0.393 0.000 -0.172) 0.429 6.897 ( -1.915 0.000 -0.234) 1.929 7.177 ( 0.323 0.000 -1.112) 1.158 ======================= Grid point 57 (15/60) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 6.779 6.779 7.046) 11.898 0.497 ( 9.134 9.134 5.459) 14.024 0.704 ( 10.144 10.144 9.891) 17.425 1.334 ( -4.375 -4.375 -0.978) 6.263 1.403 ( -1.891 -1.891 0.887) 2.817 1.508 ( -2.286 -2.286 1.619) 3.616 2.120 ( 0.141 0.141 1.123) 1.140 2.219 ( 0.644 0.644 1.237) 1.536 2.476 ( 7.219 7.219 -5.946) 11.814 2.791 ( 1.327 1.327 3.445) 3.923 2.810 ( -2.777 -2.777 -2.315) 4.559 2.959 ( 1.999 1.999 0.148) 2.831 3.094 ( 3.881 3.881 -3.315) 6.412 3.670 ( -0.628 -0.628 2.001) 2.189 3.670 ( -2.501 -2.501 4.408) 5.651 3.690 ( -0.330 -0.330 -1.125) 1.217 3.944 ( -8.232 -8.232 4.003) 12.310 5.747 ( 1.130 1.130 -0.233) 1.614 6.234 ( -0.758 -0.758 -0.242) 1.100 7.044 ( -1.068 -1.068 -0.416) 1.566 7.105 ( -0.708 -0.708 -2.209) 2.425 ======================= Grid point 58 (16/60) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 8.647 5.324 4.835) 11.247 0.637 ( 6.504 11.344 4.273) 13.757 0.954 ( 10.741 2.380 3.526) 11.553 1.234 ( -4.457 -2.634 2.583) 5.786 1.359 ( -1.997 -2.654 0.723) 3.399 1.450 ( -3.277 -2.706 2.509) 4.935 2.125 ( 0.468 0.105 0.564) 0.740 2.251 ( 1.426 -7.200 1.315) 7.456 2.590 ( 4.364 6.972 -4.966) 9.608 2.734 ( -2.230 3.755 -1.083) 4.499 2.880 ( 4.611 -0.287 1.682) 4.917 3.026 ( 4.737 0.744 0.731) 4.850 3.113 ( -1.371 7.318 -0.524) 7.464 3.584 ( -5.811 -3.028 7.452) 9.923 3.632 ( -3.918 0.135 -0.722) 3.986 3.685 ( 0.477 -1.493 0.859) 1.787 3.847 ( -1.607 -5.202 -4.962) 7.366 5.772 ( 1.332 1.247 -0.198) 1.835 6.217 ( -0.910 -0.745 -0.228) 1.198 6.976 ( -4.325 1.380 -0.395) 4.557 7.119 ( 1.081 -4.206 -1.279) 4.527 ======================= Grid point 59 (17/60) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.678 9.750 0.886) 10.850 0.768 ( 7.046 6.267 4.163) 10.308 0.970 ( -6.048 -1.111 -1.105) 6.248 1.231 ( 1.053 -3.418 9.076) 9.755 1.346 ( 0.443 -3.873 1.101) 4.051 1.409 ( -0.160 -0.339 1.123) 1.184 2.134 ( 0.284 -0.053 0.518) 0.593 2.259 ( -0.309 -11.820 1.093) 11.875 2.645 ( 1.386 7.715 -4.715) 9.147 2.709 ( -0.523 5.432 -1.410) 5.636 2.971 ( 4.472 3.744 1.067) 5.929 3.050 ( -3.259 7.606 1.609) 8.429 3.137 ( 3.985 0.212 3.028) 5.009 3.470 ( -4.492 -3.130 5.055) 7.452 3.564 ( -2.220 0.865 -1.757) 2.961 3.697 ( 0.469 -2.981 -0.032) 3.018 3.839 ( 0.042 -4.950 -6.253) 7.975 5.793 ( 0.670 1.141 -0.138) 1.330 6.203 ( -0.405 -0.768 -0.169) 0.885 6.909 ( -2.029 1.106 -0.272) 2.327 7.133 ( 0.397 -4.175 -0.932) 4.296 ======================= Grid point 65 (18/60) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 6.506 6.506 5.613) 10.778 0.822 ( 6.424 6.424 2.722) 9.484 1.081 ( 8.172 8.172 2.249) 11.773 1.167 ( -3.090 -3.090 3.028) 5.316 1.293 ( -3.531 -3.531 3.282) 5.975 1.380 ( -3.807 -3.807 2.744) 6.043 2.127 ( -5.494 -5.494 2.601) 8.194 2.130 ( 0.337 0.337 -0.168) 0.506 2.721 ( 6.072 6.072 -4.380) 9.640 2.808 ( 3.146 3.146 -2.100) 4.919 2.938 ( 5.625 5.625 1.736) 8.142 3.050 ( 2.236 2.236 0.791) 3.260 3.223 ( 3.116 3.116 -1.716) 4.729 3.497 ( -5.743 -5.743 6.670) 10.509 3.600 ( -2.414 -2.414 0.829) 3.513 3.672 ( -1.033 -1.033 -1.128) 1.846 3.744 ( -3.958 -3.958 -5.430) 7.799 5.798 ( 1.354 1.354 -0.242) 1.930 6.200 ( -0.929 -0.929 -0.202) 1.329 6.993 ( -1.380 -1.380 -0.388) 1.990 7.034 ( -2.348 -2.348 -0.808) 3.417 ======================= Grid point 66 (19/60) ======================= q-point: ( 0.43 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 5.880 4.689 4.545) 8.787 0.913 ( 1.400 1.792 1.056) 2.507 1.073 ( -0.728 10.451 2.828) 10.851 1.176 ( -3.664 -0.577 8.177) 8.979 1.242 ( -0.934 -6.178 2.950) 6.909 1.375 ( 3.074 -2.969 0.594) 4.315 2.044 ( -2.561 -9.610 3.040) 10.400 2.136 ( 0.213 0.266 -0.450) 0.565 2.808 ( 2.513 8.859 -3.869) 9.988 2.847 ( 0.794 7.728 -2.093) 8.046 3.048 ( 4.061 4.138 -1.296) 5.941 3.127 ( 5.232 0.273 2.199) 5.682 3.224 ( -2.531 7.580 0.276) 7.996 3.383 ( -4.730 -5.521 3.642) 8.131 3.570 ( -0.639 -1.349 -0.997) 1.795 3.624 ( -2.064 -3.293 -0.274) 3.896 3.717 ( -0.118 -6.887 -4.261) 8.100 5.819 ( 0.623 1.373 -0.181) 1.519 6.185 ( -0.420 -0.940 -0.162) 1.042 6.934 ( -2.179 1.261 -0.339) 2.540 7.035 ( 0.424 -5.273 -0.599) 5.324 ======================= Grid point 73 (20/60) ======================= q-point: ( 0.43 0.43 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 5.432 5.432 5.259) 9.310 0.952 ( 2.074 2.074 4.435) 5.317 1.080 ( -3.559 -3.559 9.635) 10.870 1.122 ( -4.528 -4.528 3.247) 7.180 1.314 ( 2.945 2.945 0.973) 4.277 1.322 ( 1.588 1.588 0.328) 2.270 1.902 ( -4.304 -4.304 3.709) 7.127 2.141 ( 0.193 0.193 -0.855) 0.898 2.965 ( 3.390 3.390 -2.652) 5.479 2.972 ( 6.757 6.757 -3.011) 10.019 3.108 ( 0.537 0.537 0.656) 1.004 3.154 ( 3.652 3.652 -2.155) 5.597 3.243 ( -5.792 -5.792 0.619) 8.214 3.364 ( 3.363 3.363 -1.174) 4.899 3.507 ( -1.818 -1.818 2.687) 3.719 3.567 ( -5.097 -5.097 -1.492) 7.362 3.625 ( -0.913 -0.913 -1.954) 2.342 5.840 ( 0.632 0.632 -0.145) 0.905 6.171 ( -0.414 -0.414 -0.155) 0.605 6.950 ( -0.633 -0.633 -0.369) 0.969 6.956 ( -1.241 -1.241 -0.404) 1.800 ======================= Grid point 98 (21/60) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 0.000 9.784) 9.784 0.468 ( 0.000 0.000 9.784) 9.784 0.829 ( 0.000 0.000 16.197) 16.197 1.398 ( 0.000 0.000 -3.206) 3.206 1.398 ( -0.000 -0.000 -3.206) 3.206 1.537 ( -0.000 -0.000 -0.719) 0.719 2.184 ( 0.000 0.000 3.590) 3.590 2.229 ( 0.000 0.000 2.699) 2.699 2.229 ( 0.000 0.000 2.699) 2.699 2.816 ( -0.000 0.000 -3.471) 3.471 2.896 ( 0.000 0.000 -1.299) 1.299 2.896 ( 0.000 0.000 -1.299) 1.299 2.899 ( 0.000 0.000 4.262) 4.262 3.657 ( 0.000 0.000 -3.074) 3.074 3.657 ( 0.000 -0.000 -3.074) 3.074 3.774 ( 0.000 0.000 6.205) 6.205 4.335 ( -0.000 -0.000 -0.914) 0.914 5.721 ( 0.000 0.000 -0.149) 0.149 6.249 ( 0.000 0.000 -0.186) 0.186 7.054 ( 0.000 -0.000 -0.687) 0.687 7.054 ( -0.000 0.000 -0.687) 0.687 ======================= Grid point 99 (22/60) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 2.344 0.000 8.382) 8.703 0.571 ( 7.833 0.000 8.818) 11.794 0.895 ( 6.797 0.000 12.818) 14.509 1.371 ( -2.558 0.000 -1.747) 3.098 1.373 ( -1.781 0.000 -3.055) 3.536 1.549 ( 0.362 0.000 0.649) 0.743 2.146 ( -1.392 0.000 1.486) 2.037 2.294 ( 5.177 0.000 -0.231) 5.182 2.309 ( 5.570 0.000 3.741) 6.709 2.765 ( -4.786 0.000 -0.529) 4.815 2.888 ( 4.134 0.000 -0.999) 4.253 2.897 ( 0.170 0.000 -1.399) 1.409 2.997 ( 4.352 0.000 1.094) 4.487 3.632 ( -2.485 0.000 -3.038) 3.925 3.672 ( 1.419 0.000 -3.379) 3.665 3.768 ( -0.532 0.000 5.549) 5.575 4.171 ( -14.297 0.000 2.887) 14.585 5.731 ( 0.949 0.000 -0.146) 0.960 6.239 ( -0.901 0.000 -0.158) 0.914 7.023 ( -2.952 0.000 -0.630) 3.018 7.084 ( 2.407 0.000 -1.536) 2.856 ======================= Grid point 100 (23/60) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 3.332 0.000 5.008) 6.016 0.710 ( 6.622 0.000 7.957) 10.352 1.034 ( 3.800 0.000 4.316) 5.751 1.340 ( 1.595 0.000 3.807) 4.128 1.353 ( 0.026 0.000 -1.820) 1.820 1.527 ( -2.759 0.000 2.344) 3.620 2.141 ( 0.612 0.000 0.278) 0.672 2.374 ( 2.145 0.000 -3.354) 3.981 2.419 ( 5.283 0.000 3.463) 6.316 2.680 ( -3.462 0.000 -0.053) 3.463 2.906 ( 0.751 0.000 -1.778) 1.930 3.007 ( 6.914 0.000 0.233) 6.918 3.057 ( 2.434 0.000 1.653) 2.942 3.568 ( -3.682 0.000 -2.921) 4.700 3.704 ( 1.589 0.000 -4.288) 4.573 3.756 ( -0.779 0.000 4.147) 4.219 3.871 ( -14.846 0.000 4.409) 15.487 5.755 ( 1.416 0.000 -0.142) 1.423 6.220 ( -0.890 0.000 -0.181) 0.908 6.952 ( -3.920 0.000 -0.495) 3.951 7.126 ( 1.686 0.000 -1.773) 2.446 ======================= Grid point 101 (24/60) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 1.561 0.000 2.034) 2.564 0.843 ( 6.973 0.000 5.375) 8.804 0.989 ( -6.096 0.000 1.561) 6.293 1.380 ( 2.787 0.000 0.271) 2.800 1.434 ( 4.590 0.000 6.732) 8.148 1.454 ( -4.187 0.000 2.309) 4.781 2.155 ( 0.515 0.000 0.332) 0.612 2.377 ( -0.916 0.000 -4.969) 5.052 2.496 ( 2.153 0.000 3.085) 3.762 2.641 ( -0.739 0.000 0.199) 0.765 2.923 ( 0.731 0.000 -2.322) 2.435 3.055 ( 0.174 0.000 5.827) 5.830 3.179 ( 6.785 0.000 -0.002) 6.785 3.507 ( -1.983 0.000 -2.758) 3.397 3.608 ( -8.988 0.000 -0.454) 8.999 3.736 ( 0.919 0.000 0.244) 0.950 3.752 ( -0.601 0.000 0.088) 0.607 5.778 ( 0.735 0.000 -0.144) 0.749 6.208 ( -0.361 0.000 -0.173) 0.400 6.891 ( -1.852 0.000 -0.378) 1.890 7.148 ( 0.553 0.000 -1.563) 1.658 ======================= Grid point 106 (25/60) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 4.942 4.942 7.417) 10.192 0.632 ( 6.944 6.944 6.931) 12.020 0.939 ( 4.887 4.887 11.161) 13.128 1.304 ( -3.375 -3.375 -1.931) 5.149 1.404 ( -0.016 -0.016 -1.114) 1.114 1.547 ( -0.482 -0.482 1.915) 2.033 2.140 ( -0.903 -0.903 0.622) 1.421 2.257 ( 0.845 0.845 2.327) 2.616 2.418 ( 6.004 6.004 -0.091) 8.492 2.770 ( -2.151 -2.151 -1.353) 3.329 2.835 ( 0.723 0.723 1.169) 1.553 2.935 ( 2.321 2.321 -2.388) 4.059 3.061 ( 4.220 4.220 0.400) 5.982 3.632 ( -1.169 -1.169 -3.211) 3.611 3.661 ( 0.032 0.032 -3.541) 3.542 3.758 ( -0.916 -0.916 5.173) 5.332 4.047 ( -11.284 -11.284 4.459) 16.570 5.742 ( 1.038 1.038 -0.224) 1.485 6.230 ( -0.809 -0.809 -0.172) 1.157 7.032 ( -1.049 -1.049 -0.665) 1.626 7.064 ( -0.329 -0.329 -1.633) 1.698 ======================= Grid point 107 (26/60) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 4.772 8.470 4.114) 10.556 0.763 ( 5.698 5.974 6.807) 10.700 1.046 ( 2.490 2.143 4.571) 5.629 1.282 ( 3.074 -3.348 1.566) 4.807 1.388 ( -0.682 0.880 2.026) 2.312 1.516 ( -2.890 -1.201 3.621) 4.786 2.129 ( 0.049 -1.115 -0.445) 1.202 2.290 ( 1.256 -4.675 2.178) 5.308 2.515 ( 3.684 5.917 -2.022) 7.258 2.709 ( -2.458 2.376 -0.829) 3.518 2.891 ( 3.304 0.593 -0.343) 3.374 3.020 ( 6.534 0.579 -1.670) 6.769 3.119 ( 1.599 5.083 1.389) 5.507 3.577 ( -3.667 0.670 -3.217) 4.924 3.680 ( 0.883 -2.449 -5.209) 5.823 3.738 ( -1.219 -1.747 4.273) 4.774 3.798 ( -12.440 -6.767 5.597) 15.227 5.767 ( 1.393 1.093 -0.241) 1.787 6.212 ( -0.882 -0.754 -0.195) 1.177 6.966 ( -4.113 1.237 -0.605) 4.337 7.088 ( 1.484 -3.598 -1.485) 4.166 ======================= Grid point 108 (27/60) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 2.212 11.148 0.958) 11.406 0.874 ( 6.105 3.704 5.457) 8.987 0.995 ( -5.618 1.600 2.946) 6.543 1.368 ( 2.642 -1.691 0.899) 3.263 1.421 ( 3.086 -1.059 8.343) 8.958 1.448 ( -2.943 -0.901 2.683) 4.083 2.135 ( 0.312 -1.698 -0.660) 1.849 2.290 ( -0.687 -7.319 1.652) 7.535 2.560 ( 1.033 5.707 -2.883) 6.476 2.685 ( -0.319 4.301 -0.795) 4.385 2.946 ( 1.928 2.466 -1.923) 3.674 3.122 ( 0.345 5.442 4.090) 6.817 3.174 ( 6.360 -0.362 -0.213) 6.374 3.504 ( -3.915 -1.202 -3.536) 5.411 3.565 ( -6.794 -3.399 -0.836) 7.643 3.713 ( 0.720 -2.254 0.994) 2.566 3.727 ( -0.585 -2.407 1.088) 2.706 5.789 ( 0.703 1.043 -0.204) 1.274 6.199 ( -0.372 -0.773 -0.181) 0.876 6.902 ( -1.940 1.016 -0.434) 2.232 7.109 ( 0.544 -3.778 -1.346) 4.047 ======================= Grid point 114 (28/60) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 5.921 5.921 4.428) 9.472 0.900 ( 5.722 5.722 4.424) 9.223 1.141 ( 4.538 4.538 2.856) 7.024 1.234 ( 0.961 0.961 3.235) 3.509 1.382 ( -0.970 -0.970 4.992) 5.177 1.472 ( -3.338 -3.338 5.966) 7.607 2.110 ( -0.590 -0.590 -1.966) 2.136 2.204 ( -4.185 -4.185 4.684) 7.548 2.627 ( 5.180 5.180 -4.580) 8.639 2.756 ( 2.345 2.345 -2.726) 4.292 2.949 ( 4.389 4.389 -0.279) 6.214 3.044 ( 2.652 2.652 -1.648) 4.097 3.207 ( 3.321 3.321 0.590) 4.733 3.578 ( -1.361 -1.361 -3.181) 3.718 3.585 ( -8.240 -8.240 -6.135) 13.169 3.675 ( -3.118 -3.118 6.526) 7.876 3.698 ( -2.099 -2.099 3.969) 4.957 5.792 ( 1.389 1.389 -0.299) 1.987 6.195 ( -0.904 -0.904 -0.206) 1.295 6.982 ( -1.361 -1.361 -0.622) 2.023 7.013 ( -1.939 -1.939 -1.096) 2.953 ======================= Grid point 115 (29/60) ======================= q-point: ( 0.43 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 3.917 5.791 2.730) 7.506 0.979 ( 2.162 5.164 4.788) 7.367 1.120 ( -2.261 10.398 2.145) 10.856 1.319 ( 1.921 -2.449 4.219) 5.243 1.391 ( -0.581 -2.620 10.964) 11.288 1.408 ( 0.526 -2.701 3.168) 4.197 2.106 ( 0.029 -1.016 -2.687) 2.873 2.135 ( -2.355 -7.834 5.488) 9.851 2.700 ( 2.008 8.279 -6.292) 10.590 2.792 ( 1.043 6.011 -3.155) 6.868 3.012 ( 1.648 3.972 -1.722) 4.632 3.147 ( 6.891 -1.538 -0.736) 7.099 3.242 ( 0.272 5.186 1.539) 5.417 3.400 ( -8.384 -8.068 -3.933) 12.282 3.544 ( -1.495 0.286 -1.969) 2.489 3.656 ( 0.042 -3.273 2.942) 4.401 3.667 ( -0.911 -3.350 2.727) 4.415 5.814 ( 0.675 1.384 -0.251) 1.560 6.182 ( -0.397 -0.941 -0.196) 1.040 6.925 ( -2.070 1.176 -0.539) 2.441 7.018 ( 0.467 -4.880 -0.917) 4.988 ======================= Grid point 122 (30/60) ======================= q-point: ( 0.43 0.43 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 4.232 4.232 1.919) 6.284 1.083 ( 4.721 4.721 6.687) 9.450 1.195 ( -1.798 -1.798 2.192) 3.357 1.297 ( -5.332 -5.332 9.007) 11.746 1.361 ( 3.490 3.490 5.873) 7.672 1.386 ( 1.125 1.125 6.966) 7.145 2.011 ( -3.977 -3.977 6.558) 8.639 2.096 ( -0.135 -0.135 -3.846) 3.850 2.856 ( 6.293 6.293 -8.513) 12.316 2.887 ( 2.874 2.874 -4.873) 6.345 3.098 ( 2.255 2.255 -2.628) 4.132 3.106 ( 0.391 0.391 -1.012) 1.153 3.227 ( -7.603 -7.603 -2.475) 11.033 3.326 ( 1.878 1.878 -1.103) 2.876 3.549 ( 0.092 0.092 -2.576) 2.580 3.604 ( -1.499 -1.499 4.979) 5.412 3.611 ( -1.951 -1.951 4.388) 5.183 5.836 ( 0.676 0.676 -0.212) 0.980 6.167 ( -0.413 -0.413 -0.205) 0.619 6.940 ( -0.626 -0.626 -0.592) 1.065 6.945 ( -1.136 -1.136 -0.642) 1.731 ======================= Grid point 147 (31/60) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 0.000 7.323) 7.323 0.647 ( -0.000 -0.000 7.323) 7.323 1.110 ( -0.000 -0.000 10.704) 10.704 1.295 ( 0.000 0.000 -6.636) 6.636 1.295 ( 0.000 0.000 -6.636) 6.636 1.521 ( 0.000 -0.000 -0.785) 0.785 2.260 ( 0.000 0.000 3.518) 3.518 2.296 ( 0.000 0.000 3.564) 3.564 2.296 ( -0.000 -0.000 3.564) 3.564 2.742 ( 0.000 0.000 -3.442) 3.442 2.883 ( -0.000 -0.000 0.124) 0.124 2.883 ( -0.000 -0.000 0.124) 0.124 3.008 ( 0.000 0.000 5.987) 5.987 3.584 ( 0.000 0.000 -3.793) 3.793 3.584 ( 0.000 0.000 -3.793) 3.793 3.906 ( 0.000 0.000 6.181) 6.181 4.309 ( 0.000 0.000 -1.567) 1.567 5.718 ( 0.000 0.000 -0.165) 0.165 6.245 ( 0.000 0.000 -0.193) 0.193 7.039 ( 0.000 -0.000 -0.696) 0.696 7.039 ( -0.000 0.000 -0.696) 0.696 ======================= Grid point 148 (32/60) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.205 0.000 6.589) 6.592 0.739 ( 7.618 0.000 7.134) 10.437 1.109 ( -0.112 0.000 6.713) 6.713 1.285 ( -0.329 0.000 -5.409) 5.419 1.316 ( 2.456 0.000 -2.767) 3.699 1.556 ( 2.521 0.000 0.021) 2.521 2.174 ( -4.128 0.000 1.188) 4.296 2.319 ( 1.852 0.000 2.224) 2.895 2.397 ( 5.911 0.000 4.524) 7.443 2.749 ( -0.745 0.000 -1.277) 1.478 2.857 ( 0.421 0.000 -1.199) 1.271 2.883 ( -0.061 0.000 0.041) 0.073 3.062 ( 3.935 0.000 4.663) 6.102 3.560 ( -2.363 0.000 -3.717) 4.405 3.587 ( 0.105 0.000 -4.485) 4.487 3.891 ( -1.415 0.000 5.955) 6.121 4.203 ( -9.947 0.000 0.465) 9.958 5.727 ( 0.953 0.000 -0.163) 0.967 6.236 ( -0.865 0.000 -0.149) 0.877 7.010 ( -2.833 0.000 -0.639) 2.905 7.058 ( 1.700 0.000 -1.030) 1.988 ======================= Grid point 149 (33/60) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.128 0.000 4.608) 4.610 0.873 ( 5.392 0.000 7.480) 9.221 1.093 ( -1.949 0.000 1.122) 2.249 1.303 ( 2.391 0.000 -3.034) 3.863 1.408 ( 6.941 0.000 2.535) 7.390 1.575 ( -1.237 0.000 2.346) 2.652 2.127 ( -0.645 0.000 -1.711) 1.829 2.341 ( -0.211 0.000 -0.015) 0.211 2.504 ( 4.808 0.000 4.491) 6.579 2.700 ( -2.804 0.000 1.844) 3.356 2.883 ( 0.141 0.000 -0.312) 0.342 2.949 ( 7.976 0.000 -4.391) 9.105 3.130 ( 2.717 0.000 4.413) 5.182 3.500 ( -3.434 0.000 -3.486) 4.893 3.569 ( -2.811 0.000 -7.004) 7.547 3.857 ( -1.946 0.000 5.304) 5.649 3.979 ( -10.988 0.000 4.542) 11.890 5.752 ( 1.415 0.000 -0.163) 1.425 6.217 ( -0.902 0.000 -0.130) 0.911 6.941 ( -3.761 0.000 -0.505) 3.795 7.093 ( 1.647 0.000 -1.368) 2.141 ======================= Grid point 150 (34/60) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -0.029 0.000 2.791) 2.791 0.958 ( 3.836 0.000 5.674) 6.849 1.034 ( -3.672 0.000 2.496) 4.440 1.371 ( 3.829 0.000 -1.370) 4.067 1.515 ( -3.802 0.000 3.764) 5.350 1.538 ( 4.609 0.000 3.049) 5.526 2.132 ( 0.546 0.000 -2.778) 2.831 2.314 ( -1.614 0.000 -1.075) 1.939 2.573 ( 1.942 0.000 4.179) 4.609 2.666 ( -0.693 0.000 2.140) 2.250 2.888 ( 0.243 0.000 -0.894) 0.927 3.132 ( 9.141 0.000 -4.026) 9.988 3.165 ( 1.007 0.000 4.682) 4.789 3.444 ( -1.798 0.000 -3.191) 3.663 3.447 ( -8.402 0.000 -9.419) 12.622 3.822 ( -1.355 0.000 4.526) 4.725 3.846 ( -2.430 0.000 6.636) 7.067 5.775 ( 0.731 0.000 -0.167) 0.750 6.204 ( -0.361 0.000 -0.144) 0.389 6.883 ( -1.776 0.000 -0.390) 1.818 7.116 ( 0.623 0.000 -1.422) 1.553 ======================= Grid point 155 (35/60) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 3.351 3.351 6.611) 8.134 0.767 ( 5.315 5.315 5.688) 9.426 1.118 ( 0.692 0.692 4.788) 4.887 1.255 ( -0.768 -0.768 -2.718) 2.927 1.359 ( 2.880 2.880 -2.273) 4.664 1.581 ( 1.912 1.912 1.240) 2.975 2.146 ( -2.651 -2.651 0.037) 3.750 2.312 ( 0.778 0.778 2.901) 3.103 2.450 ( 3.552 3.552 2.710) 5.707 2.754 ( -0.846 -0.846 -0.480) 1.289 2.856 ( 0.481 0.481 1.224) 1.401 2.874 ( 1.117 1.117 -2.867) 3.273 3.109 ( 3.631 3.631 3.801) 6.388 3.557 ( -1.290 -1.290 -3.837) 4.249 3.567 ( -1.176 -1.176 -5.003) 5.273 3.876 ( -1.450 -1.450 5.827) 6.178 4.113 ( -8.425 -8.425 2.014) 12.084 5.737 ( 0.977 0.977 -0.190) 1.394 6.227 ( -0.814 -0.814 -0.135) 1.159 7.018 ( -1.029 -1.029 -0.677) 1.605 7.036 ( -0.473 -0.473 -1.100) 1.287 ======================= Grid point 156 (36/60) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 1.017 7.962 3.926) 8.935 0.898 ( 5.701 2.814 5.942) 8.702 1.111 ( -1.751 2.185 1.154) 3.028 1.293 ( 4.286 -0.739 -0.420) 4.369 1.432 ( 5.014 2.147 1.950) 5.793 1.595 ( -1.118 1.649 3.816) 4.304 2.103 ( -1.109 -2.398 -1.989) 3.307 2.334 ( 0.372 -0.688 1.924) 2.077 2.508 ( 2.371 0.843 1.209) 2.792 2.708 ( -2.580 -0.067 0.714) 2.678 2.889 ( 1.967 1.743 0.465) 2.669 2.954 ( 7.135 0.627 -4.099) 8.253 3.173 ( 2.647 3.652 3.503) 5.711 3.498 ( -3.861 -0.508 -4.308) 5.807 3.540 ( -2.994 -2.810 -6.560) 7.739 3.841 ( -1.993 -1.538 5.401) 5.959 3.926 ( -8.945 -4.917 5.265) 11.485 5.762 ( 1.407 0.988 -0.209) 1.732 6.209 ( -0.895 -0.776 -0.138) 1.192 6.953 ( -3.889 1.076 -0.596) 4.079 7.060 ( 1.473 -3.198 -1.206) 3.722 ======================= Grid point 157 (37/60) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.430 9.453 1.515) 9.583 0.986 ( 3.866 3.055 4.927) 6.968 1.058 ( -3.395 2.688 2.591) 5.046 1.383 ( 4.265 1.106 0.603) 4.448 1.507 ( -1.067 -0.412 3.371) 3.560 1.567 ( 1.288 2.294 5.069) 5.711 2.100 ( 0.290 -3.179 -2.743) 4.209 2.315 ( -1.431 -0.602 0.771) 1.733 2.546 ( 1.333 -1.354 1.584) 2.473 2.674 ( -0.881 0.925 -0.331) 1.320 2.923 ( 1.166 3.308 0.011) 3.507 3.124 ( 9.005 -0.863 -3.974) 9.880 3.207 ( 0.792 3.753 3.786) 5.389 3.390 ( -7.775 -4.332 -7.375) 11.559 3.463 ( -2.525 0.499 -4.630) 5.297 3.805 ( -1.349 -1.634 4.823) 5.267 3.822 ( -1.841 -2.283 6.495) 7.127 5.785 ( 0.720 0.968 -0.202) 1.223 6.196 ( -0.370 -0.791 -0.153) 0.887 6.892 ( -1.839 0.910 -0.442) 2.099 7.081 ( 0.584 -3.399 -1.254) 3.669 ======================= Grid point 163 (38/60) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.893 3.893 2.677) 6.122 0.988 ( 5.403 5.403 3.615) 8.453 1.164 ( 1.422 1.422 -1.066) 2.276 1.307 ( 3.666 3.666 4.024) 6.562 1.483 ( 3.055 3.055 4.111) 5.964 1.612 ( -0.496 -0.496 6.991) 7.026 2.050 ( -2.304 -2.304 -3.399) 4.709 2.309 ( -2.111 -2.111 4.899) 5.737 2.538 ( 1.886 1.886 -3.510) 4.409 2.701 ( 0.034 0.034 -2.432) 2.433 2.954 ( 3.641 3.641 1.109) 5.267 2.984 ( 3.258 3.258 -3.804) 5.975 3.243 ( 3.064 3.064 2.545) 5.026 3.433 ( -6.345 -6.345 -7.027) 11.398 3.498 ( -1.475 -1.475 -4.188) 4.679 3.804 ( -2.093 -2.093 5.578) 6.314 3.823 ( -4.692 -4.692 6.352) 9.185 5.787 ( 1.396 1.396 -0.248) 1.990 6.191 ( -0.917 -0.917 -0.158) 1.306 6.968 ( -1.339 -1.339 -0.636) 1.997 6.991 ( -1.659 -1.659 -0.976) 2.541 ======================= Grid point 164 (39/60) ======================= q-point: ( 0.43 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.513 5.552 -0.258) 5.760 1.077 ( 3.656 5.509 3.544) 7.502 1.145 ( -2.405 5.356 0.060) 5.872 1.414 ( 5.770 2.280 5.355) 8.196 1.512 ( -2.507 1.405 6.094) 6.738 1.600 ( 1.045 0.357 8.472) 8.544 2.026 ( -0.360 -3.674 -4.468) 5.796 2.259 ( -2.092 -4.915 5.998) 8.032 2.567 ( 0.853 3.459 -5.672) 6.698 2.712 ( 0.621 2.790 -4.561) 5.383 2.997 ( 1.173 3.831 0.385) 4.025 3.099 ( 7.434 -1.604 -3.362) 8.315 3.274 ( -4.892 -2.701 -4.093) 6.926 3.292 ( -2.507 -0.089 0.465) 2.551 3.467 ( -1.182 -0.070 -4.443) 4.598 3.765 ( -1.132 -2.262 5.764) 6.295 3.771 ( -1.146 -2.523 6.076) 6.678 5.809 ( 0.708 1.390 -0.232) 1.577 6.178 ( -0.395 -0.961 -0.170) 1.053 6.913 ( -1.945 1.069 -0.546) 2.286 6.999 ( 0.473 -4.467 -0.897) 4.581 ======================= Grid point 171 (40/60) ======================= q-point: ( 0.43 0.43 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.020 2.020 -2.727) 3.949 1.171 ( 3.472 3.472 1.581) 5.158 1.204 ( 0.452 0.452 -0.618) 0.889 1.461 ( 1.974 1.974 9.516) 9.917 1.571 ( 1.216 1.216 9.179) 9.339 1.575 ( -0.041 -0.041 11.235) 11.235 1.978 ( -1.104 -1.104 -7.111) 7.281 2.164 ( -3.567 -3.567 7.756) 9.252 2.641 ( 2.847 2.847 -10.751) 11.480 2.763 ( 1.784 1.784 -6.973) 7.415 3.067 ( 1.537 1.537 -0.282) 2.192 3.069 ( 0.880 0.880 -2.322) 2.635 3.158 ( -5.440 -5.440 -3.361) 8.395 3.338 ( 1.419 1.419 1.617) 2.577 3.462 ( -0.273 -0.273 -4.846) 4.861 3.731 ( -0.905 -0.905 6.322) 6.450 3.734 ( -1.160 -1.160 6.196) 6.410 5.832 ( 0.711 0.711 -0.212) 1.027 6.163 ( -0.420 -0.420 -0.183) 0.622 6.927 ( -0.616 -0.616 -0.603) 1.060 6.931 ( -1.023 -1.023 -0.648) 1.585 ======================= Grid point 196 (41/60) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 4.433) 4.433 0.770 ( 0.000 0.000 4.433) 4.433 1.140 ( 0.000 0.000 -7.546) 7.546 1.140 ( 0.000 0.000 -7.546) 7.546 1.278 ( 0.000 0.000 5.624) 5.624 1.506 ( -0.000 0.000 -0.601) 0.601 2.323 ( 0.000 0.000 2.438) 2.438 2.370 ( 0.000 0.000 3.322) 3.322 2.370 ( 0.000 0.000 3.322) 3.322 2.679 ( -0.000 0.000 -2.507) 2.507 2.897 ( 0.000 0.000 0.978) 0.978 2.897 ( 0.000 0.000 0.978) 0.978 3.134 ( 0.000 0.000 5.650) 5.650 3.507 ( -0.000 0.000 -3.358) 3.358 3.507 ( -0.000 -0.000 -3.358) 3.358 4.019 ( 0.000 0.000 4.446) 4.446 4.272 ( 0.000 0.000 -1.792) 1.792 5.715 ( 0.000 0.000 -0.128) 0.128 6.242 ( 0.000 0.000 -0.142) 0.142 7.026 ( 0.000 0.000 -0.497) 0.497 7.026 ( 0.000 0.000 -0.497) 0.497 ======================= Grid point 197 (42/60) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.926 0.000 4.062) 4.166 0.861 ( 7.956 0.000 4.475) 9.128 1.121 ( -1.589 0.000 -4.109) 4.405 1.159 ( 2.196 0.000 -6.154) 6.534 1.324 ( 4.469 0.000 2.883) 5.319 1.554 ( 4.215 0.000 -0.124) 4.217 2.196 ( -7.323 0.000 0.859) 7.373 2.374 ( 0.182 0.000 2.787) 2.793 2.487 ( 6.359 0.000 3.784) 7.400 2.708 ( 2.861 0.000 -2.299) 3.670 2.858 ( -3.071 0.000 0.964) 3.219 2.895 ( -0.208 0.000 0.939) 0.962 3.167 ( 2.825 0.000 4.922) 5.675 3.485 ( -2.180 0.000 -3.272) 3.932 3.496 ( -1.347 0.000 -3.948) 4.172 4.002 ( -1.664 0.000 4.410) 4.714 4.200 ( -6.794 0.000 -0.538) 6.815 5.724 ( 0.953 0.000 -0.128) 0.962 6.233 ( -0.819 0.000 -0.120) 0.828 6.998 ( -2.734 0.000 -0.457) 2.772 7.041 ( 1.324 0.000 -0.644) 1.472 ======================= Grid point 198 (43/60) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -1.422 0.000 3.285) 3.580 1.012 ( 6.011 0.000 5.572) 8.197 1.090 ( -1.114 0.000 -0.889) 1.426 1.230 ( 4.886 0.000 -3.727) 6.145 1.440 ( 6.934 0.000 0.558) 6.956 1.626 ( 1.901 0.000 2.502) 3.142 2.077 ( -4.169 0.000 -2.793) 5.018 2.364 ( -1.479 0.000 1.919) 2.423 2.595 ( 4.597 0.000 3.904) 6.031 2.745 ( -0.994 0.000 2.066) 2.292 2.858 ( 5.654 0.000 -3.835) 6.832 2.890 ( -0.296 0.000 0.759) 0.815 3.222 ( 2.367 0.000 4.098) 4.733 3.430 ( -3.083 0.000 -3.016) 4.313 3.436 ( -5.366 0.000 -5.484) 7.673 3.960 ( -2.541 0.000 4.200) 4.909 4.051 ( -7.074 0.000 2.397) 7.469 5.749 ( 1.411 0.000 -0.130) 1.417 6.215 ( -0.913 0.000 -0.112) 0.920 6.932 ( -3.628 0.000 -0.364) 3.647 7.070 ( 1.459 0.000 -0.862) 1.694 ======================= Grid point 199 (44/60) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.709 0.000 2.774) 2.863 1.051 ( -0.332 0.000 2.412) 2.435 1.109 ( 1.587 0.000 5.183) 5.420 1.327 ( 3.929 0.000 -2.563) 4.691 1.559 ( 4.003 0.000 -0.835) 4.089 1.612 ( -2.118 0.000 5.490) 5.884 2.041 ( -0.200 0.000 -5.756) 5.760 2.325 ( -1.712 0.000 1.808) 2.490 2.659 ( 1.788 0.000 3.774) 4.176 2.719 ( -0.768 0.000 2.647) 2.756 2.885 ( -0.149 0.000 0.439) 0.463 3.032 ( 10.840 0.000 -4.970) 11.925 3.233 ( -4.404 0.000 -0.598) 4.445 3.297 ( -5.228 0.000 -2.338) 5.727 3.381 ( -1.556 0.000 -2.707) 3.123 3.914 ( -1.550 0.000 3.924) 4.219 3.963 ( -1.933 0.000 4.384) 4.791 5.772 ( 0.726 0.000 -0.136) 0.739 6.201 ( -0.377 0.000 -0.132) 0.399 6.875 ( -1.712 0.000 -0.283) 1.735 7.091 ( 0.595 0.000 -0.958) 1.128 ======================= Grid point 204 (45/60) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 2.897 2.897 4.610) 6.168 0.862 ( 4.177 4.177 3.409) 6.821 1.102 ( -1.173 -1.173 -4.914) 5.186 1.197 ( 3.248 3.248 -2.694) 5.325 1.360 ( 3.671 3.671 1.824) 5.503 1.599 ( 3.981 3.981 0.516) 5.654 2.146 ( -4.564 -4.564 0.060) 6.455 2.372 ( 0.220 0.220 2.691) 2.709 2.514 ( 1.992 1.992 3.104) 4.192 2.730 ( 2.072 2.072 -1.860) 3.470 2.843 ( -2.194 -2.194 -0.007) 3.103 2.888 ( 0.843 0.843 1.651) 2.037 3.198 ( 2.643 2.643 4.306) 5.702 3.466 ( -2.316 -2.316 -4.340) 5.437 3.480 ( -1.321 -1.321 -3.321) 3.810 3.986 ( -1.586 -1.586 4.402) 4.941 4.138 ( -5.856 -5.856 0.505) 8.297 5.734 ( 0.952 0.952 -0.136) 1.354 6.224 ( -0.799 -0.799 -0.110) 1.135 7.005 ( -1.014 -1.014 -0.486) 1.514 7.017 ( -0.600 -0.600 -0.668) 1.080 ======================= Grid point 205 (46/60) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -1.313 7.447 3.085) 8.167 1.001 ( 5.143 -0.675 3.430) 6.219 1.089 ( 0.464 0.460 -2.553) 2.635 1.285 ( 5.719 4.813 0.087) 7.475 1.460 ( 6.131 2.295 0.592) 6.574 1.668 ( 1.869 3.881 3.111) 5.313 2.055 ( -3.684 -2.392 -2.416) 5.013 2.371 ( -0.942 0.791 1.756) 2.144 2.551 ( 2.003 -3.331 2.443) 4.591 2.734 ( -2.649 -2.241 1.605) 3.823 2.858 ( 5.326 0.761 -3.817) 6.596 2.922 ( 2.275 3.113 1.421) 4.109 3.250 ( 2.178 2.401 3.435) 4.723 3.394 ( -5.231 -3.152 -5.014) 7.902 3.437 ( -3.059 -0.483 -3.527) 4.694 3.945 ( -2.436 -1.382 4.265) 5.102 4.010 ( -5.926 -3.762 2.886) 7.590 5.758 ( 1.402 0.942 -0.146) 1.696 6.206 ( -0.913 -0.785 -0.113) 1.209 6.942 ( -3.716 0.948 -0.421) 3.858 7.039 ( 1.333 -2.967 -0.776) 3.344 ======================= Grid point 206 (47/60) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.627 7.559 2.168) 7.888 1.033 ( -0.058 -0.667 -0.975) 1.183 1.126 ( 1.677 1.609 4.279) 4.869 1.397 ( 4.653 6.317 0.845) 7.891 1.562 ( 2.893 0.891 0.754) 3.120 1.654 ( -1.944 3.651 4.632) 6.210 2.025 ( 0.042 -1.856 -4.415) 4.790 2.336 ( -1.799 1.018 1.433) 2.515 2.599 ( 2.655 -4.869 2.632) 6.139 2.675 ( -2.803 -3.685 0.654) 4.676 2.942 ( 1.310 4.262 1.419) 4.680 3.029 ( 9.598 -0.203 -4.594) 10.643 3.226 ( -8.252 -1.848 -4.592) 9.622 3.300 ( -0.600 1.341 1.859) 2.370 3.384 ( -1.693 0.134 -3.113) 3.546 3.901 ( -1.486 -1.232 4.036) 4.474 3.939 ( -1.572 -2.326 4.432) 5.247 5.781 ( 0.722 0.929 -0.150) 1.186 6.193 ( -0.383 -0.799 -0.132) 0.896 6.884 ( -1.758 0.825 -0.318) 1.967 7.059 ( 0.555 -3.132 -0.856) 3.294 ======================= Grid point 212 (48/60) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.138 0.138 0.759) 0.784 1.043 ( 4.535 4.535 1.687) 6.631 1.111 ( 1.899 1.899 -3.043) 4.059 1.399 ( 6.778 6.778 4.481) 10.581 1.532 ( 4.765 4.765 0.512) 6.758 1.745 ( 2.842 2.842 5.427) 6.754 1.988 ( -3.647 -3.647 -2.205) 5.609 2.387 ( 0.110 0.110 2.258) 2.263 2.496 ( -1.686 -1.686 -0.572) 2.452 2.668 ( -3.645 -3.645 -0.444) 5.173 2.902 ( 3.792 3.792 -3.728) 6.532 2.990 ( 3.361 3.361 2.002) 5.158 3.280 ( -2.172 -2.172 -1.759) 3.540 3.326 ( -1.264 -1.264 -0.718) 1.927 3.414 ( -1.811 -1.811 -3.562) 4.387 3.911 ( -2.011 -2.011 4.396) 5.235 3.929 ( -3.788 -3.788 3.845) 6.594 5.782 ( 1.389 1.389 -0.165) 1.971 6.188 ( -0.934 -0.934 -0.121) 1.327 6.957 ( -1.318 -1.318 -0.458) 1.920 6.974 ( -1.515 -1.515 -0.652) 2.240 ======================= Grid point 213 (49/60) ======================= q-point: ( 0.43 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.482 1.063 -1.999) 2.314 1.086 ( 0.520 5.934 -1.863) 6.242 1.161 ( 1.983 1.762 1.640) 3.119 1.538 ( 6.753 7.280 5.804) 11.501 1.611 ( 1.702 4.366 1.875) 5.047 1.734 ( -3.139 4.181 5.268) 7.422 1.959 ( 0.492 -4.990 -1.341) 5.191 2.355 ( -2.229 0.263 2.403) 3.288 2.500 ( 1.184 -4.680 -0.371) 4.841 2.613 ( -1.662 -1.865 -4.245) 4.925 2.999 ( 5.011 0.940 -1.913) 5.446 3.045 ( 2.985 2.224 -0.079) 3.723 3.164 ( -7.285 -3.738 -4.410) 9.300 3.342 ( 0.803 2.343 2.363) 3.423 3.379 ( -1.314 -0.750 -3.810) 4.099 3.872 ( -1.282 -1.588 4.312) 4.770 3.886 ( -0.963 -2.646 4.519) 5.325 5.805 ( 0.718 1.387 -0.166) 1.571 6.175 ( -0.403 -0.970 -0.131) 1.058 6.903 ( -1.842 0.977 -0.391) 2.122 6.983 ( 0.452 -4.151 -0.630) 4.223 ======================= Grid point 220 (50/60) ======================= q-point: ( 0.43 0.43 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.228 -0.228 -5.994) 6.002 1.180 ( 2.061 2.061 -0.139) 2.919 1.187 ( 1.296 1.296 -0.725) 1.972 1.668 ( 5.939 5.939 9.154) 12.424 1.706 ( 3.965 3.965 1.345) 5.766 1.795 ( -0.482 -0.482 9.824) 9.847 1.851 ( -3.447 -3.447 -2.289) 5.385 2.318 ( -2.879 -2.879 6.638) 7.788 2.454 ( -0.284 -0.284 -6.630) 6.642 2.602 ( 0.133 0.133 -8.190) 8.193 3.018 ( 1.634 1.634 -2.340) 3.289 3.061 ( -1.806 -1.806 -1.222) 2.832 3.114 ( -0.440 -0.440 -0.231) 0.664 3.361 ( -0.703 -0.703 -4.570) 4.677 3.376 ( 0.950 0.950 1.837) 2.276 3.847 ( -0.822 -0.822 4.564) 4.710 3.849 ( -0.948 -0.948 4.560) 4.753 5.828 ( 0.723 0.723 -0.165) 1.036 6.160 ( -0.424 -0.424 -0.131) 0.614 6.916 ( -0.606 -0.606 -0.431) 0.960 6.920 ( -0.934 -0.934 -0.461) 1.399 ======================= Grid point 245 (51/60) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 0.000 1.471) 1.471 0.831 ( -0.000 -0.000 1.471) 1.471 1.016 ( -0.000 -0.000 -3.494) 3.494 1.016 ( -0.000 -0.000 -3.494) 3.494 1.352 ( 0.000 0.000 1.694) 1.694 1.497 ( -0.000 0.000 -0.225) 0.225 2.358 ( 0.000 0.000 0.857) 0.857 2.422 ( 0.000 0.000 1.418) 1.418 2.422 ( -0.000 -0.000 1.418) 1.418 2.642 ( -0.000 0.000 -0.918) 0.918 2.915 ( 0.000 0.000 0.520) 0.520 2.915 ( 0.000 0.000 0.520) 0.520 3.222 ( 0.000 0.000 2.390) 2.390 3.455 ( 0.000 0.000 -1.399) 1.399 3.455 ( 0.000 0.000 -1.399) 1.399 4.084 ( 0.000 0.000 1.609) 1.609 4.242 ( 0.000 0.000 -0.863) 0.863 5.713 ( 0.000 0.000 -0.048) 0.048 6.240 ( -0.000 -0.000 -0.052) 0.052 7.019 ( 0.000 -0.000 -0.178) 0.178 7.019 ( -0.000 -0.000 -0.178) 0.178 ======================= Grid point 246 (52/60) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -1.326 0.000 1.385) 1.917 0.923 ( 8.276 0.000 1.497) 8.410 1.039 ( 1.965 0.000 -2.512) 3.189 1.058 ( 4.136 0.000 -2.885) 5.043 1.371 ( 2.135 0.000 1.192) 2.445 1.552 ( 5.203 0.000 -0.043) 5.203 2.208 ( -9.412 0.000 0.334) 9.418 2.420 ( -0.334 0.000 1.319) 1.361 2.544 ( 6.662 0.000 1.522) 6.834 2.671 ( 3.029 0.000 -1.005) 3.191 2.878 ( -3.302 0.000 0.630) 3.361 2.912 ( -0.268 0.000 0.509) 0.575 3.246 ( 2.106 0.000 2.178) 3.030 3.434 ( -2.038 0.000 -1.362) 2.451 3.434 ( -2.329 0.000 -1.699) 2.883 4.066 ( -1.704 0.000 1.611) 2.345 4.189 ( -5.002 0.000 -0.388) 5.017 5.722 ( 0.953 0.000 -0.048) 0.954 6.231 ( -0.804 0.000 -0.047) 0.805 6.992 ( -2.680 0.000 -0.164) 2.685 7.032 ( 1.159 0.000 -0.222) 1.180 ======================= Grid point 247 (53/60) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -1.733 0.000 1.307) 2.171 1.072 ( 1.012 0.000 -0.512) 1.134 1.095 ( 8.108 0.000 2.093) 8.374 1.166 ( 6.517 0.000 -1.875) 6.781 1.440 ( 4.719 0.000 -0.217) 4.724 1.669 ( 5.804 0.000 1.329) 5.954 2.027 ( -8.602 0.000 -1.507) 8.733 2.402 ( -1.637 0.000 1.250) 2.059 2.655 ( 4.561 0.000 1.591) 4.831 2.764 ( 5.861 0.000 -0.355) 5.871 2.813 ( -1.976 0.000 -0.313) 2.001 2.904 ( -0.483 0.000 0.457) 0.665 3.288 ( 1.670 0.000 2.039) 2.635 3.351 ( -6.333 0.000 -2.501) 6.809 3.384 ( -2.818 0.000 -1.251) 3.083 4.021 ( -2.833 0.000 1.524) 3.217 4.083 ( -4.722 0.000 0.762) 4.783 5.747 ( 1.407 0.000 -0.050) 1.408 6.213 ( -0.927 0.000 -0.049) 0.929 6.927 ( -3.555 0.000 -0.131) 3.557 7.058 ( 1.334 0.000 -0.296) 1.367 ======================= Grid point 248 (54/60) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.802 0.000 1.294) 1.523 1.080 ( 0.080 0.000 0.649) 0.654 1.207 ( 2.998 0.000 3.204) 4.388 1.281 ( 4.106 0.000 -1.382) 4.332 1.525 ( 2.904 0.000 -1.623) 3.327 1.736 ( 0.514 0.000 5.845) 5.868 1.910 ( -2.540 0.000 -6.125) 6.630 2.366 ( -1.441 0.000 1.456) 2.048 2.717 ( 1.729 0.000 1.567) 2.334 2.763 ( -1.008 0.000 1.223) 1.585 2.896 ( -0.325 0.000 0.363) 0.487 2.948 ( 10.543 0.000 -2.510) 10.838 3.169 ( -10.754 0.000 -2.127) 10.962 3.322 ( 0.743 0.000 1.277) 1.478 3.339 ( -1.382 0.000 -1.119) 1.778 3.973 ( -1.486 0.000 1.505) 2.115 4.025 ( -1.391 0.000 1.495) 2.042 5.770 ( 0.723 0.000 -0.052) 0.725 6.199 ( -0.390 0.000 -0.060) 0.395 6.871 ( -1.677 0.000 -0.102) 1.680 7.077 ( 0.561 0.000 -0.336) 0.654 ======================= Grid point 253 (55/60) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 3.549 3.549 1.097) 5.137 0.911 ( 3.341 3.341 1.902) 5.093 1.002 ( -0.898 -0.898 -3.306) 3.542 1.154 ( 6.553 6.553 -1.181) 9.342 1.392 ( 2.244 2.244 0.815) 3.276 1.605 ( 4.990 4.990 0.116) 7.058 2.148 ( -5.743 -5.743 0.060) 8.122 2.415 ( -0.306 -0.306 1.189) 1.265 2.564 ( 1.464 1.464 1.403) 2.501 2.696 ( 2.683 2.683 -1.019) 3.929 2.853 ( -3.087 -3.087 0.463) 4.391 2.915 ( 1.169 1.169 0.759) 1.819 3.268 ( 1.985 1.985 2.004) 3.449 3.398 ( -3.017 -3.017 -1.922) 4.680 3.429 ( -1.306 -1.306 -1.371) 2.301 4.050 ( -1.587 -1.587 1.622) 2.769 4.141 ( -4.382 -4.382 0.000) 6.198 5.732 ( 0.944 0.944 -0.050) 1.336 6.223 ( -0.793 -0.793 -0.045) 1.122 6.998 ( -1.007 -1.007 -0.174) 1.434 7.008 ( -0.661 -0.661 -0.227) 0.962 ======================= Grid point 254 (56/60) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -1.682 7.931 1.726) 8.289 0.990 ( -0.013 -4.295 -2.462) 4.950 1.088 ( 8.153 -0.706 1.345) 8.293 1.292 ( 7.195 8.934 0.288) 11.475 1.461 ( 4.649 2.161 -0.223) 5.132 1.718 ( 5.565 4.603 1.398) 7.356 2.013 ( -7.173 -1.588 -1.249) 7.452 2.402 ( -1.372 0.071 0.927) 1.658 2.592 ( 1.593 -4.995 1.195) 5.378 2.765 ( -0.693 -1.962 1.239) 2.422 2.794 ( 2.879 -0.108 -2.037) 3.529 2.949 ( 1.868 3.885 0.805) 4.386 3.298 ( -2.797 -1.160 0.467) 3.064 3.322 ( -1.494 -0.487 -1.079) 1.906 3.385 ( -2.886 -0.434 -1.361) 3.220 4.008 ( -2.713 -1.281 1.552) 3.378 4.050 ( -4.006 -3.107 0.939) 5.156 5.756 ( 1.397 0.926 -0.054) 1.677 6.205 ( -0.927 -0.786 -0.049) 1.217 6.936 ( -3.624 0.878 -0.150) 3.732 7.028 ( 1.234 -2.859 -0.268) 3.125 ======================= Grid point 255 (57/60) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -0.753 7.882 1.913) 8.146 0.988 ( -0.093 -5.703 -2.213) 6.118 1.202 ( 3.097 -0.509 2.375) 3.936 1.414 ( 4.345 10.191 0.507) 11.090 1.544 ( 2.815 1.966 -1.310) 3.675 1.774 ( -0.375 3.535 6.180) 7.129 1.918 ( -1.535 0.795 -5.651) 5.909 2.367 ( -1.507 0.112 1.110) 1.875 2.634 ( 2.594 -6.938 0.708) 7.441 2.698 ( -3.380 -5.143 1.017) 6.238 2.944 ( 9.156 0.087 -1.834) 9.338 2.978 ( 1.149 5.239 0.423) 5.381 3.147 ( -9.650 -2.137 -2.090) 10.102 3.337 ( -1.381 -0.233 -1.057) 1.755 3.342 ( 0.621 1.645 1.015) 2.031 3.961 ( -1.413 -1.108 1.528) 2.358 4.001 ( -1.175 -2.227 1.530) 2.946 5.779 ( 0.719 0.915 -0.056) 1.165 6.191 ( -0.394 -0.795 -0.057) 0.890 6.879 ( -1.714 0.778 -0.115) 1.885 7.046 ( 0.525 -2.997 -0.302) 3.058 ======================= Grid point 261 (58/60) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -3.064 -3.064 -1.188) 4.493 1.063 ( 3.853 3.853 0.433) 5.466 1.076 ( 3.551 3.551 -0.326) 5.032 1.473 ( 9.126 9.126 2.103) 13.076 1.523 ( 4.021 4.021 -0.698) 5.729 1.825 ( 5.447 5.447 1.975) 7.952 1.961 ( -3.587 -3.587 -0.553) 5.103 2.406 ( -0.093 -0.093 0.032) 0.135 2.499 ( -3.567 -3.567 0.407) 5.060 2.677 ( -5.470 -5.470 0.755) 7.773 2.842 ( 4.155 4.155 -1.674) 6.110 3.024 ( 3.359 3.359 0.998) 4.855 3.218 ( -5.513 -5.513 -1.977) 8.043 3.352 ( 1.854 1.854 1.051) 2.825 3.360 ( -2.074 -2.074 -1.466) 3.279 3.976 ( -1.988 -1.988 1.639) 3.254 3.982 ( -3.043 -3.043 1.275) 4.488 5.780 ( 1.382 1.382 -0.059) 1.955 6.187 ( -0.942 -0.942 -0.050) 1.333 6.950 ( -1.306 -1.306 -0.165) 1.855 6.965 ( -1.455 -1.455 -0.228) 2.071 ======================= Grid point 262 (59/60) ======================= q-point: ( 0.43 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -1.176 -4.644 -1.609) 5.054 1.054 ( -0.456 8.516 -0.817) 8.567 1.189 ( 3.255 -0.760 0.810) 3.439 1.595 ( 2.783 3.548 -1.484) 4.747 1.627 ( 5.359 10.396 2.225) 11.906 1.849 ( -3.177 3.437 5.083) 6.910 1.940 ( 2.005 1.500 -1.594) 2.968 2.372 ( -2.201 0.419 0.067) 2.242 2.496 ( 2.474 -6.665 -0.985) 7.177 2.576 ( -4.509 -6.877 0.486) 8.238 2.950 ( 6.561 0.850 -1.609) 6.809 3.067 ( -0.031 2.767 1.150) 2.997 3.098 ( -5.644 -1.972 -2.009) 6.307 3.319 ( -1.451 -1.481 -1.587) 2.611 3.379 ( 0.743 1.835 0.967) 2.203 3.935 ( -1.193 -1.415 1.583) 2.435 3.951 ( -0.822 -2.546 1.604) 3.120 5.803 ( 0.718 1.380 -0.062) 1.557 6.173 ( -0.408 -0.966 -0.053) 1.049 6.897 ( -1.785 0.927 -0.140) 2.016 6.974 ( 0.433 -3.983 -0.225) 4.012 ======================= Grid point 269 (60/60) ======================= q-point: ( 0.43 0.43 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -1.848 -1.848 -3.489) 4.359 1.176 ( 1.608 1.608 -0.141) 2.279 1.178 ( 1.404 1.404 -0.198) 1.995 1.650 ( 1.832 1.832 -2.728) 3.762 1.803 ( 6.565 6.565 3.389) 9.884 1.881 ( -0.577 -0.577 1.738) 1.921 1.974 ( 1.666 1.666 6.226) 6.657 2.369 ( -2.300 -2.300 -1.843) 3.739 2.406 ( -0.152 -0.152 -0.317) 0.383 2.460 ( -4.298 -4.298 -2.510) 6.576 2.981 ( 2.247 2.247 -1.043) 3.344 3.032 ( -2.823 -2.823 -0.930) 4.100 3.125 ( 1.317 1.317 0.534) 1.937 3.288 ( -1.225 -1.225 -2.031) 2.669 3.405 ( 0.727 0.727 0.778) 1.290 3.913 ( -0.743 -0.743 1.632) 1.941 3.915 ( -0.914 -0.914 1.650) 2.096 5.825 ( 0.723 0.723 -0.065) 1.025 6.158 ( -0.422 -0.422 -0.050) 0.599 6.910 ( -0.600 -0.600 -0.154) 0.862 6.913 ( -0.885 -0.885 -0.165) 1.262 =================== 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 3/11319 10.0 49.883 49.883 39.238 0.000 -0.000 0.000 3/11319 20.0 14.206 14.206 11.399 0.000 -0.000 0.000 3/11319 30.0 6.400 6.400 5.278 0.000 -0.000 0.000 3/11319 40.0 3.825 3.825 3.192 0.000 -0.000 0.000 3/11319 50.0 2.693 2.693 2.258 0.000 -0.000 0.000 3/11319 60.0 2.084 2.084 1.749 0.000 -0.000 0.000 3/11319 70.0 1.709 1.709 1.432 0.000 -0.000 0.000 3/11319 80.0 1.456 1.456 1.216 0.000 -0.000 0.000 3/11319 90.0 1.273 1.273 1.059 0.000 -0.000 0.000 3/11319 100.0 1.134 1.134 0.940 0.000 -0.000 0.000 3/11319 110.0 1.025 1.025 0.845 0.000 -0.000 0.000 3/11319 120.0 0.937 0.937 0.769 0.000 -0.000 0.000 3/11319 130.0 0.864 0.864 0.706 0.000 -0.000 0.000 3/11319 140.0 0.802 0.802 0.653 0.000 -0.000 0.000 3/11319 150.0 0.749 0.749 0.607 0.000 -0.000 0.000 3/11319 160.0 0.703 0.703 0.567 0.000 -0.000 0.000 3/11319 170.0 0.663 0.663 0.533 0.000 -0.000 0.000 3/11319 180.0 0.627 0.627 0.502 0.000 -0.000 0.000 3/11319 190.0 0.595 0.595 0.475 0.000 -0.000 0.000 3/11319 200.0 0.566 0.566 0.451 0.000 -0.000 0.000 3/11319 210.0 0.540 0.540 0.429 0.000 -0.000 0.000 3/11319 220.0 0.517 0.517 0.409 0.000 -0.000 0.000 3/11319 230.0 0.495 0.495 0.391 0.000 -0.000 0.000 3/11319 240.0 0.475 0.475 0.375 0.000 -0.000 0.000 3/11319 250.0 0.457 0.457 0.360 0.000 -0.000 0.000 3/11319 260.0 0.440 0.440 0.346 0.000 -0.000 0.000 3/11319 270.0 0.425 0.425 0.333 0.000 -0.000 0.000 3/11319 280.0 0.410 0.410 0.321 0.000 -0.000 0.000 3/11319 290.0 0.397 0.397 0.310 0.000 -0.000 0.000 3/11319 300.0 0.384 0.384 0.299 0.000 -0.000 0.000 3/11319 310.0 0.372 0.372 0.290 0.000 -0.000 0.000 3/11319 320.0 0.361 0.361 0.281 0.000 -0.000 0.000 3/11319 330.0 0.351 0.351 0.272 0.000 -0.000 0.000 3/11319 340.0 0.341 0.341 0.264 0.000 -0.000 0.000 3/11319 350.0 0.332 0.332 0.256 0.000 -0.000 0.000 3/11319 360.0 0.323 0.323 0.249 0.000 -0.000 0.000 3/11319 370.0 0.314 0.314 0.243 0.000 -0.000 0.000 3/11319 380.0 0.307 0.307 0.236 0.000 -0.000 0.000 3/11319 390.0 0.299 0.299 0.230 0.000 -0.000 0.000 3/11319 400.0 0.292 0.292 0.224 0.000 -0.000 0.000 3/11319 410.0 0.285 0.285 0.219 0.000 -0.000 0.000 3/11319 420.0 0.279 0.279 0.214 0.000 -0.000 0.000 3/11319 430.0 0.272 0.272 0.209 0.000 -0.000 0.000 3/11319 440.0 0.266 0.266 0.204 0.000 -0.000 0.000 3/11319 450.0 0.261 0.261 0.199 0.000 -0.000 0.000 3/11319 460.0 0.255 0.255 0.195 0.000 -0.000 0.000 3/11319 470.0 0.250 0.250 0.191 0.000 -0.000 0.000 3/11319 480.0 0.245 0.245 0.187 0.000 -0.000 0.000 3/11319 490.0 0.240 0.240 0.183 0.000 -0.000 0.000 3/11319 500.0 0.236 0.236 0.180 0.000 -0.000 0.000 3/11319 510.0 0.231 0.231 0.176 0.000 -0.000 0.000 3/11319 520.0 0.227 0.227 0.173 0.000 -0.000 0.000 3/11319 530.0 0.223 0.223 0.169 0.000 -0.000 0.000 3/11319 540.0 0.219 0.219 0.166 0.000 -0.000 0.000 3/11319 550.0 0.215 0.215 0.163 0.000 -0.000 0.000 3/11319 560.0 0.211 0.211 0.160 0.000 -0.000 0.000 3/11319 570.0 0.208 0.208 0.158 0.000 -0.000 0.000 3/11319 580.0 0.204 0.204 0.155 0.000 -0.000 0.000 3/11319 590.0 0.201 0.201 0.152 0.000 -0.000 0.000 3/11319 600.0 0.198 0.198 0.150 0.000 -0.000 0.000 3/11319 610.0 0.195 0.195 0.147 0.000 -0.000 0.000 3/11319 620.0 0.192 0.192 0.145 0.000 -0.000 0.000 3/11319 630.0 0.189 0.189 0.143 0.000 -0.000 0.000 3/11319 640.0 0.186 0.186 0.140 0.000 -0.000 0.000 3/11319 650.0 0.183 0.183 0.138 0.000 -0.000 0.000 3/11319 660.0 0.180 0.180 0.136 0.000 -0.000 0.000 3/11319 670.0 0.178 0.178 0.134 0.000 -0.000 0.000 3/11319 680.0 0.175 0.175 0.132 0.000 -0.000 0.000 3/11319 690.0 0.173 0.173 0.130 0.000 -0.000 0.000 3/11319 700.0 0.170 0.170 0.128 0.000 -0.000 0.000 3/11319 710.0 0.168 0.168 0.127 0.000 -0.000 0.000 3/11319 720.0 0.166 0.166 0.125 0.000 -0.000 0.000 3/11319 730.0 0.164 0.164 0.123 0.000 -0.000 0.000 3/11319 740.0 0.162 0.162 0.121 0.000 -0.000 0.000 3/11319 750.0 0.159 0.159 0.120 0.000 -0.000 0.000 3/11319 760.0 0.157 0.157 0.118 0.000 -0.000 0.000 3/11319 770.0 0.155 0.155 0.117 0.000 -0.000 0.000 3/11319 780.0 0.154 0.154 0.115 0.000 -0.000 0.000 3/11319 790.0 0.152 0.152 0.114 0.000 -0.000 0.000 3/11319 800.0 0.150 0.150 0.112 0.000 -0.000 0.000 3/11319 810.0 0.148 0.148 0.111 0.000 -0.000 0.000 3/11319 820.0 0.146 0.146 0.110 0.000 -0.000 0.000 3/11319 830.0 0.145 0.145 0.108 0.000 -0.000 0.000 3/11319 840.0 0.143 0.143 0.107 0.000 -0.000 0.000 3/11319 850.0 0.141 0.141 0.106 0.000 -0.000 0.000 3/11319 860.0 0.140 0.140 0.105 0.000 -0.000 0.000 3/11319 870.0 0.138 0.138 0.103 0.000 -0.000 0.000 3/11319 880.0 0.137 0.137 0.102 0.000 -0.000 0.000 3/11319 890.0 0.135 0.135 0.101 0.000 -0.000 0.000 3/11319 900.0 0.134 0.134 0.100 0.000 -0.000 0.000 3/11319 910.0 0.132 0.132 0.099 0.000 -0.000 0.000 3/11319 920.0 0.131 0.131 0.098 0.000 -0.000 0.000 3/11319 930.0 0.129 0.129 0.097 0.000 -0.000 0.000 3/11319 940.0 0.128 0.128 0.096 0.000 -0.000 0.000 3/11319 950.0 0.127 0.127 0.095 0.000 -0.000 0.000 3/11319 960.0 0.126 0.126 0.094 0.000 -0.000 0.000 3/11319 970.0 0.124 0.124 0.093 0.000 -0.000 0.000 3/11319 980.0 0.123 0.123 0.092 0.000 -0.000 0.000 3/11319 990.0 0.122 0.122 0.091 0.000 -0.000 0.000 3/11319 1000.0 0.121 0.121 0.090 0.000 -0.000 0.000 3/11319 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:08:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|