----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:59:49]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.782335860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.782335860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234707970000001 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 3 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 4 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 *5 H 0.00000000000000 0.00000000000000 0.29920687007817 1.008 6 H 0.50000000000000 0.50000000000000 0.79920687007818 1.008 7 H 0.00000000000000 0.00000000000000 0.70079312992182 1.008 8 H 0.50000000000000 0.50000000000000 0.20079312992182 1.008 *9 H 0.79772608215811 0.20227391784189 0.50000000000000 1.008 10 H 0.20227391784189 0.79772608215811 0.50000000000000 1.008 11 H 0.70227391784189 0.70227391784189 0.00000000000000 1.008 12 H 0.29772608215810 0.29772608215810 0.00000000000000 1.008 *13 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.782335860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.782335860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234707970000001 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 2 3 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 3 4 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 4 *5 H 0.00000000000000 0.00000000000000 0.29920687007817 1.008 > 5 6 H 0.50000000000000 0.50000000000000 0.79920687007818 1.008 > 6 7 H 0.00000000000000 0.00000000000000 0.70079312992182 1.008 > 7 8 H 0.50000000000000 0.50000000000000 0.20079312992182 1.008 > 8 *9 H 0.79772608215811 0.20227391784189 0.50000000000000 1.008 > 9 10 H 0.20227391784189 0.79772608215811 0.50000000000000 1.008 > 10 11 H 0.70227391784189 0.70227391784189 0.00000000000000 1.008 > 11 12 H 0.29772608215810 0.29772608215810 0.00000000000000 1.008 > 12 *13 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 13 14 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.564671720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.564671720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469415940000001 Atomic positions (fractional): *1 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 2 10 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 2 11 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 2 12 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 2 13 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 2 14 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 2 15 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 2 16 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 2 17 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 3 18 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 3 19 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 3 20 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 3 21 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 3 22 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 3 23 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 3 24 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 3 25 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 4 26 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 4 27 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 4 28 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 4 29 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 4 30 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 4 31 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 4 32 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 4 *33 H 0.00000000000000 0.00000000000000 0.14960343503909 1.008 > 5 34 H 0.50000000000000 0.00000000000000 0.14960343503909 1.008 > 5 35 H 0.00000000000000 0.50000000000000 0.14960343503909 1.008 > 5 36 H 0.50000000000000 0.50000000000000 0.14960343503909 1.008 > 5 37 H 0.00000000000000 0.00000000000000 0.64960343503909 1.008 > 5 38 H 0.50000000000000 0.00000000000000 0.64960343503909 1.008 > 5 39 H 0.00000000000000 0.50000000000000 0.64960343503909 1.008 > 5 40 H 0.50000000000000 0.50000000000000 0.64960343503909 1.008 > 5 41 H 0.25000000000000 0.25000000000000 0.39960343503909 1.008 > 6 42 H 0.75000000000000 0.25000000000000 0.39960343503909 1.008 > 6 43 H 0.25000000000000 0.75000000000000 0.39960343503909 1.008 > 6 44 H 0.75000000000000 0.75000000000000 0.39960343503909 1.008 > 6 45 H 0.25000000000000 0.25000000000000 0.89960343503909 1.008 > 6 46 H 0.75000000000000 0.25000000000000 0.89960343503909 1.008 > 6 47 H 0.25000000000000 0.75000000000000 0.89960343503909 1.008 > 6 48 H 0.75000000000000 0.75000000000000 0.89960343503909 1.008 > 6 49 H 0.00000000000000 0.00000000000000 0.35039656496091 1.008 > 7 50 H 0.50000000000000 0.00000000000000 0.35039656496091 1.008 > 7 51 H 0.00000000000000 0.50000000000000 0.35039656496091 1.008 > 7 52 H 0.50000000000000 0.50000000000000 0.35039656496091 1.008 > 7 53 H 0.00000000000000 0.00000000000000 0.85039656496091 1.008 > 7 54 H 0.50000000000000 0.00000000000000 0.85039656496091 1.008 > 7 55 H 0.00000000000000 0.50000000000000 0.85039656496091 1.008 > 7 56 H 0.50000000000000 0.50000000000000 0.85039656496091 1.008 > 7 57 H 0.25000000000000 0.25000000000000 0.10039656496091 1.008 > 8 58 H 0.75000000000000 0.25000000000000 0.10039656496091 1.008 > 8 59 H 0.25000000000000 0.75000000000000 0.10039656496091 1.008 > 8 60 H 0.75000000000000 0.75000000000000 0.10039656496091 1.008 > 8 61 H 0.25000000000000 0.25000000000000 0.60039656496091 1.008 > 8 62 H 0.75000000000000 0.25000000000000 0.60039656496091 1.008 > 8 63 H 0.25000000000000 0.75000000000000 0.60039656496091 1.008 > 8 64 H 0.75000000000000 0.75000000000000 0.60039656496091 1.008 > 8 *65 H 0.39886304107905 0.10113695892095 0.25000000000000 1.008 > 9 66 H 0.89886304107905 0.10113695892095 0.25000000000000 1.008 > 9 67 H 0.39886304107905 0.60113695892095 0.25000000000000 1.008 > 9 68 H 0.89886304107905 0.60113695892095 0.25000000000000 1.008 > 9 69 H 0.39886304107905 0.10113695892095 0.75000000000000 1.008 > 9 70 H 0.89886304107905 0.10113695892095 0.75000000000000 1.008 > 9 71 H 0.39886304107905 0.60113695892095 0.75000000000000 1.008 > 9 72 H 0.89886304107905 0.60113695892095 0.75000000000000 1.008 > 9 73 H 0.10113695892095 0.39886304107905 0.25000000000000 1.008 > 10 74 H 0.60113695892095 0.39886304107905 0.25000000000000 1.008 > 10 75 H 0.10113695892095 0.89886304107905 0.25000000000000 1.008 > 10 76 H 0.60113695892095 0.89886304107905 0.25000000000000 1.008 > 10 77 H 0.10113695892095 0.39886304107905 0.75000000000000 1.008 > 10 78 H 0.60113695892095 0.39886304107905 0.75000000000000 1.008 > 10 79 H 0.10113695892095 0.89886304107905 0.75000000000000 1.008 > 10 80 H 0.60113695892095 0.89886304107905 0.75000000000000 1.008 > 10 81 H 0.35113695892095 0.35113695892095 0.00000000000000 1.008 > 11 82 H 0.85113695892095 0.35113695892095 0.00000000000000 1.008 > 11 83 H 0.35113695892095 0.85113695892095 0.00000000000000 1.008 > 11 84 H 0.85113695892095 0.85113695892095 0.00000000000000 1.008 > 11 85 H 0.35113695892095 0.35113695892095 0.50000000000000 1.008 > 11 86 H 0.85113695892095 0.35113695892095 0.50000000000000 1.008 > 11 87 H 0.35113695892095 0.85113695892095 0.50000000000000 1.008 > 11 88 H 0.85113695892095 0.85113695892095 0.50000000000000 1.008 > 11 89 H 0.14886304107905 0.14886304107905 0.00000000000000 1.008 > 12 90 H 0.64886304107905 0.14886304107905 0.00000000000000 1.008 > 12 91 H 0.14886304107905 0.64886304107905 0.00000000000000 1.008 > 12 92 H 0.64886304107905 0.64886304107905 0.00000000000000 1.008 > 12 93 H 0.14886304107905 0.14886304107905 0.50000000000000 1.008 > 12 94 H 0.64886304107905 0.14886304107905 0.50000000000000 1.008 > 12 95 H 0.14886304107905 0.64886304107905 0.50000000000000 1.008 > 12 96 H 0.64886304107905 0.64886304107905 0.50000000000000 1.008 > 12 *97 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 13 98 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 13 99 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 13 100 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 13 101 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 13 102 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 13 103 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 13 104 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 13 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 14 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 14 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 14 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 14 109 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 14 110 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 14 111 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 14 112 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9487944 0.0000000 0.0000000 0.0000000 2.9487944 0.0000000 0.0000000 0.0000000 3.0679686 -------------------------- Born effective charges -------------------------- 1 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 2 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 3 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 4 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 5 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 6 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 7 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 8 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 9 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 10 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 11 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 12 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 13 Pt -1.1756777 -0.7796888 0.0000000 -0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 14 Pt -1.1756777 0.7796888 0.0000000 0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 ---------------------------------------------------------------------------- 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: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 160 - Time: 0.409 Solver_block: 160 / 160 - Time: 0.289 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.713 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 20:59:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:59:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.782335860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.782335860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234707970000001 Atomic positions (fractional): 1 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 3 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 4 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 5 H 0.00000000000000 0.00000000000000 0.29920687007817 1.008 6 H 0.50000000000000 0.50000000000000 0.79920687007818 1.008 7 H 0.00000000000000 0.00000000000000 0.70079312992182 1.008 8 H 0.50000000000000 0.50000000000000 0.20079312992182 1.008 9 H 0.79772608215811 0.20227391784189 0.50000000000000 1.008 10 H 0.20227391784189 0.79772608215811 0.50000000000000 1.008 11 H 0.70227391784189 0.70227391784189 0.00000000000000 1.008 12 H 0.29772608215810 0.29772608215810 0.00000000000000 1.008 13 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.564671720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.564671720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469415940000001 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 9 10 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 9 11 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 9 12 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 9 13 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 9 14 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 9 15 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 9 16 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 9 17 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 17 18 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 17 19 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 17 20 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 17 21 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 17 22 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 17 23 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 17 24 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 17 25 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 25 26 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 25 27 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 25 28 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 25 29 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 25 30 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 25 31 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 25 32 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 25 33 H 0.00000000000000 0.00000000000000 0.14960343503909 1.008 > 33 34 H 0.50000000000000 0.00000000000000 0.14960343503909 1.008 > 33 35 H 0.00000000000000 0.50000000000000 0.14960343503909 1.008 > 33 36 H 0.50000000000000 0.50000000000000 0.14960343503909 1.008 > 33 37 H 0.00000000000000 0.00000000000000 0.64960343503909 1.008 > 33 38 H 0.50000000000000 0.00000000000000 0.64960343503909 1.008 > 33 39 H 0.00000000000000 0.50000000000000 0.64960343503909 1.008 > 33 40 H 0.50000000000000 0.50000000000000 0.64960343503909 1.008 > 33 41 H 0.25000000000000 0.25000000000000 0.39960343503909 1.008 > 41 42 H 0.75000000000000 0.25000000000000 0.39960343503909 1.008 > 41 43 H 0.25000000000000 0.75000000000000 0.39960343503909 1.008 > 41 44 H 0.75000000000000 0.75000000000000 0.39960343503909 1.008 > 41 45 H 0.25000000000000 0.25000000000000 0.89960343503909 1.008 > 41 46 H 0.75000000000000 0.25000000000000 0.89960343503909 1.008 > 41 47 H 0.25000000000000 0.75000000000000 0.89960343503909 1.008 > 41 48 H 0.75000000000000 0.75000000000000 0.89960343503909 1.008 > 41 49 H 0.00000000000000 0.00000000000000 0.35039656496091 1.008 > 49 50 H 0.50000000000000 0.00000000000000 0.35039656496091 1.008 > 49 51 H 0.00000000000000 0.50000000000000 0.35039656496091 1.008 > 49 52 H 0.50000000000000 0.50000000000000 0.35039656496091 1.008 > 49 53 H 0.00000000000000 0.00000000000000 0.85039656496091 1.008 > 49 54 H 0.50000000000000 0.00000000000000 0.85039656496091 1.008 > 49 55 H 0.00000000000000 0.50000000000000 0.85039656496091 1.008 > 49 56 H 0.50000000000000 0.50000000000000 0.85039656496091 1.008 > 49 57 H 0.25000000000000 0.25000000000000 0.10039656496091 1.008 > 57 58 H 0.75000000000000 0.25000000000000 0.10039656496091 1.008 > 57 59 H 0.25000000000000 0.75000000000000 0.10039656496091 1.008 > 57 60 H 0.75000000000000 0.75000000000000 0.10039656496091 1.008 > 57 61 H 0.25000000000000 0.25000000000000 0.60039656496091 1.008 > 57 62 H 0.75000000000000 0.25000000000000 0.60039656496091 1.008 > 57 63 H 0.25000000000000 0.75000000000000 0.60039656496091 1.008 > 57 64 H 0.75000000000000 0.75000000000000 0.60039656496091 1.008 > 57 65 H 0.39886304107905 0.10113695892095 0.25000000000000 1.008 > 65 66 H 0.89886304107905 0.10113695892095 0.25000000000000 1.008 > 65 67 H 0.39886304107905 0.60113695892095 0.25000000000000 1.008 > 65 68 H 0.89886304107905 0.60113695892095 0.25000000000000 1.008 > 65 69 H 0.39886304107905 0.10113695892095 0.75000000000000 1.008 > 65 70 H 0.89886304107905 0.10113695892095 0.75000000000000 1.008 > 65 71 H 0.39886304107905 0.60113695892095 0.75000000000000 1.008 > 65 72 H 0.89886304107905 0.60113695892095 0.75000000000000 1.008 > 65 73 H 0.10113695892095 0.39886304107905 0.25000000000000 1.008 > 73 74 H 0.60113695892095 0.39886304107905 0.25000000000000 1.008 > 73 75 H 0.10113695892095 0.89886304107905 0.25000000000000 1.008 > 73 76 H 0.60113695892095 0.89886304107905 0.25000000000000 1.008 > 73 77 H 0.10113695892095 0.39886304107905 0.75000000000000 1.008 > 73 78 H 0.60113695892095 0.39886304107905 0.75000000000000 1.008 > 73 79 H 0.10113695892095 0.89886304107905 0.75000000000000 1.008 > 73 80 H 0.60113695892095 0.89886304107905 0.75000000000000 1.008 > 73 81 H 0.35113695892095 0.35113695892095 0.00000000000000 1.008 > 81 82 H 0.85113695892095 0.35113695892095 0.00000000000000 1.008 > 81 83 H 0.35113695892095 0.85113695892095 0.00000000000000 1.008 > 81 84 H 0.85113695892095 0.85113695892095 0.00000000000000 1.008 > 81 85 H 0.35113695892095 0.35113695892095 0.50000000000000 1.008 > 81 86 H 0.85113695892095 0.35113695892095 0.50000000000000 1.008 > 81 87 H 0.35113695892095 0.85113695892095 0.50000000000000 1.008 > 81 88 H 0.85113695892095 0.85113695892095 0.50000000000000 1.008 > 81 89 H 0.14886304107905 0.14886304107905 0.00000000000000 1.008 > 89 90 H 0.64886304107905 0.14886304107905 0.00000000000000 1.008 > 89 91 H 0.14886304107905 0.64886304107905 0.00000000000000 1.008 > 89 92 H 0.64886304107905 0.64886304107905 0.00000000000000 1.008 > 89 93 H 0.14886304107905 0.14886304107905 0.50000000000000 1.008 > 89 94 H 0.64886304107905 0.14886304107905 0.50000000000000 1.008 > 89 95 H 0.14886304107905 0.64886304107905 0.50000000000000 1.008 > 89 96 H 0.64886304107905 0.64886304107905 0.50000000000000 1.008 > 89 97 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 105 109 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 105 110 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 105 111 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 105 112 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9487944 0.0000000 0.0000000 0.0000000 2.9487944 0.0000000 0.0000000 0.0000000 3.0679686 -------------------------- Born effective charges -------------------------- 1 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 2 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 3 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 4 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 5 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 6 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 7 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 8 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 9 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 10 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 11 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 12 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 13 Pt -1.1756777 -0.7796888 0.0000000 -0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 14 Pt -1.1756777 0.7796888 0.0000000 0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: -0.00000004 (zxx) -0.00000004 (zxx) -0.00000004 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 21:00:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:00:06]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.782335860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.782335860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.234707970000001 Atomic positions (fractional): 1 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 3 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 4 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 5 H 0.00000000000000 0.00000000000000 0.29920687007817 1.008 6 H 0.50000000000000 0.50000000000000 0.79920687007818 1.008 7 H 0.00000000000000 0.00000000000000 0.70079312992182 1.008 8 H 0.50000000000000 0.50000000000000 0.20079312992182 1.008 9 H 0.79772608215811 0.20227391784189 0.50000000000000 1.008 10 H 0.20227391784189 0.79772608215811 0.50000000000000 1.008 11 H 0.70227391784189 0.70227391784189 0.00000000000000 1.008 12 H 0.29772608215810 0.29772608215810 0.00000000000000 1.008 13 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.564671720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.564671720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.469415940000001 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 9 10 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 9 11 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 9 12 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 9 13 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 9 14 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 9 15 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 9 16 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 9 17 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 17 18 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 17 19 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 17 20 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 17 21 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 17 22 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 17 23 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 17 24 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 17 25 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 25 26 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 25 27 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 25 28 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 25 29 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 25 30 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 25 31 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 25 32 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 25 33 H 0.00000000000000 0.00000000000000 0.14960343503909 1.008 > 33 34 H 0.50000000000000 0.00000000000000 0.14960343503909 1.008 > 33 35 H 0.00000000000000 0.50000000000000 0.14960343503909 1.008 > 33 36 H 0.50000000000000 0.50000000000000 0.14960343503909 1.008 > 33 37 H 0.00000000000000 0.00000000000000 0.64960343503909 1.008 > 33 38 H 0.50000000000000 0.00000000000000 0.64960343503909 1.008 > 33 39 H 0.00000000000000 0.50000000000000 0.64960343503909 1.008 > 33 40 H 0.50000000000000 0.50000000000000 0.64960343503909 1.008 > 33 41 H 0.25000000000000 0.25000000000000 0.39960343503909 1.008 > 41 42 H 0.75000000000000 0.25000000000000 0.39960343503909 1.008 > 41 43 H 0.25000000000000 0.75000000000000 0.39960343503909 1.008 > 41 44 H 0.75000000000000 0.75000000000000 0.39960343503909 1.008 > 41 45 H 0.25000000000000 0.25000000000000 0.89960343503909 1.008 > 41 46 H 0.75000000000000 0.25000000000000 0.89960343503909 1.008 > 41 47 H 0.25000000000000 0.75000000000000 0.89960343503909 1.008 > 41 48 H 0.75000000000000 0.75000000000000 0.89960343503909 1.008 > 41 49 H 0.00000000000000 0.00000000000000 0.35039656496091 1.008 > 49 50 H 0.50000000000000 0.00000000000000 0.35039656496091 1.008 > 49 51 H 0.00000000000000 0.50000000000000 0.35039656496091 1.008 > 49 52 H 0.50000000000000 0.50000000000000 0.35039656496091 1.008 > 49 53 H 0.00000000000000 0.00000000000000 0.85039656496091 1.008 > 49 54 H 0.50000000000000 0.00000000000000 0.85039656496091 1.008 > 49 55 H 0.00000000000000 0.50000000000000 0.85039656496091 1.008 > 49 56 H 0.50000000000000 0.50000000000000 0.85039656496091 1.008 > 49 57 H 0.25000000000000 0.25000000000000 0.10039656496091 1.008 > 57 58 H 0.75000000000000 0.25000000000000 0.10039656496091 1.008 > 57 59 H 0.25000000000000 0.75000000000000 0.10039656496091 1.008 > 57 60 H 0.75000000000000 0.75000000000000 0.10039656496091 1.008 > 57 61 H 0.25000000000000 0.25000000000000 0.60039656496091 1.008 > 57 62 H 0.75000000000000 0.25000000000000 0.60039656496091 1.008 > 57 63 H 0.25000000000000 0.75000000000000 0.60039656496091 1.008 > 57 64 H 0.75000000000000 0.75000000000000 0.60039656496091 1.008 > 57 65 H 0.39886304107905 0.10113695892095 0.25000000000000 1.008 > 65 66 H 0.89886304107905 0.10113695892095 0.25000000000000 1.008 > 65 67 H 0.39886304107905 0.60113695892095 0.25000000000000 1.008 > 65 68 H 0.89886304107905 0.60113695892095 0.25000000000000 1.008 > 65 69 H 0.39886304107905 0.10113695892095 0.75000000000000 1.008 > 65 70 H 0.89886304107905 0.10113695892095 0.75000000000000 1.008 > 65 71 H 0.39886304107905 0.60113695892095 0.75000000000000 1.008 > 65 72 H 0.89886304107905 0.60113695892095 0.75000000000000 1.008 > 65 73 H 0.10113695892095 0.39886304107905 0.25000000000000 1.008 > 73 74 H 0.60113695892095 0.39886304107905 0.25000000000000 1.008 > 73 75 H 0.10113695892095 0.89886304107905 0.25000000000000 1.008 > 73 76 H 0.60113695892095 0.89886304107905 0.25000000000000 1.008 > 73 77 H 0.10113695892095 0.39886304107905 0.75000000000000 1.008 > 73 78 H 0.60113695892095 0.39886304107905 0.75000000000000 1.008 > 73 79 H 0.10113695892095 0.89886304107905 0.75000000000000 1.008 > 73 80 H 0.60113695892095 0.89886304107905 0.75000000000000 1.008 > 73 81 H 0.35113695892095 0.35113695892095 0.00000000000000 1.008 > 81 82 H 0.85113695892095 0.35113695892095 0.00000000000000 1.008 > 81 83 H 0.35113695892095 0.85113695892095 0.00000000000000 1.008 > 81 84 H 0.85113695892095 0.85113695892095 0.00000000000000 1.008 > 81 85 H 0.35113695892095 0.35113695892095 0.50000000000000 1.008 > 81 86 H 0.85113695892095 0.35113695892095 0.50000000000000 1.008 > 81 87 H 0.35113695892095 0.85113695892095 0.50000000000000 1.008 > 81 88 H 0.85113695892095 0.85113695892095 0.50000000000000 1.008 > 81 89 H 0.14886304107905 0.14886304107905 0.00000000000000 1.008 > 89 90 H 0.64886304107905 0.14886304107905 0.00000000000000 1.008 > 89 91 H 0.14886304107905 0.64886304107905 0.00000000000000 1.008 > 89 92 H 0.64886304107905 0.64886304107905 0.00000000000000 1.008 > 89 93 H 0.14886304107905 0.14886304107905 0.50000000000000 1.008 > 89 94 H 0.64886304107905 0.14886304107905 0.50000000000000 1.008 > 89 95 H 0.14886304107905 0.64886304107905 0.50000000000000 1.008 > 89 96 H 0.64886304107905 0.64886304107905 0.50000000000000 1.008 > 89 97 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 105 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 105 109 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 105 110 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 105 111 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 105 112 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9487944 0.0000000 0.0000000 0.0000000 2.9487944 0.0000000 0.0000000 0.0000000 3.0679686 -------------------------- Born effective charges -------------------------- 1 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 2 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 3 Rb 1.1110403 0.0052969 0.0000000 -0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 4 Rb 1.1110403 -0.0052969 0.0000000 0.0052969 1.1110403 0.0000000 0.0000000 0.0000000 1.0510680 5 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 6 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 7 H -0.0243096 -0.0792889 0.0000000 -0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 8 H -0.0243096 0.0792889 0.0000000 0.0792889 -0.0243096 0.0000000 0.0000000 0.0000000 -0.9146452 9 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 10 H -0.4988918 0.4024360 0.0000000 0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 11 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 12 H -0.4988918 -0.4024360 0.0000000 -0.4024360 -0.4988918 0.0000000 0.0000000 0.0000000 0.0646923 13 Pt -1.1756777 -0.7796888 0.0000000 -0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 14 Pt -1.1756777 0.7796888 0.0000000 0.7796888 -1.1756777 0.0000000 0.0000000 0.0000000 -0.4022301 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zxx) -0.00000004 (zxx) -0.00000004 (zxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 9 9 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 319, Lambda: 0.11 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 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 1.391 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 12.560 ( 0.000 0.000 0.000) 0.000 12.560 ( 0.000 0.000 0.000) 0.000 12.720 ( 0.000 0.000 0.000) 0.000 12.818 ( 0.000 0.000 0.000) 0.000 12.818 ( 0.000 0.000 0.000) 0.000 13.456 ( 0.000 0.000 0.000) 0.000 23.657 ( 0.000 0.000 0.000) 0.000 23.657 ( 0.000 0.000 0.000) 0.000 24.552 ( 0.000 0.000 0.000) 0.000 24.552 ( 0.000 0.000 0.000) 0.000 24.693 ( 0.000 0.000 0.000) 0.000 24.708 ( 0.000 0.000 0.000) 0.000 25.175 ( 0.000 0.000 0.000) 0.000 25.175 ( 0.000 0.000 0.000) 0.000 25.401 ( 0.000 0.000 0.000) 0.000 25.401 ( 0.000 0.000 0.000) 0.000 50.763 ( 0.000 0.000 0.000) 0.000 50.763 ( 0.000 0.000 0.000) 0.000 50.948 ( 0.000 0.000 0.000) 0.000 51.456 ( 0.000 0.000 0.000) 0.000 61.640 ( 0.000 0.000 0.000) 0.000 61.667 ( 0.000 0.000 0.000) 0.000 61.799 ( 0.000 0.000 0.000) 0.000 61.858 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 12.203 0.000 0.000) 12.203 0.266 ( 13.593 0.000 0.000) 13.593 0.518 ( 26.388 0.000 0.000) 26.388 1.392 ( -2.221 0.000 0.000) 2.221 1.471 ( 7.784 0.000 0.000) 7.784 1.560 ( 4.016 0.000 0.000) 4.016 1.572 ( 4.216 0.000 0.000) 4.216 1.721 ( 0.684 0.000 0.000) 0.684 1.861 ( 2.909 0.000 0.000) 2.909 2.104 ( -1.367 0.000 0.000) 1.367 2.354 ( -2.017 0.000 0.000) 2.017 2.370 ( -0.379 0.000 0.000) 0.379 2.473 ( 1.907 0.000 0.000) 1.907 2.737 ( -0.227 0.000 0.000) 0.227 2.876 ( -3.257 0.000 0.000) 3.257 2.884 ( -0.826 0.000 0.000) 0.826 2.945 ( -1.075 0.000 0.000) 1.075 3.612 ( -3.612 0.000 0.000) 3.612 12.563 ( 0.265 0.000 0.000) 0.265 12.563 ( 0.308 0.000 0.000) 0.308 12.721 ( 0.178 0.000 0.000) 0.178 12.846 ( 2.878 0.000 0.000) 2.878 12.847 ( 2.939 0.000 0.000) 2.939 13.414 ( -4.304 0.000 0.000) 4.304 23.658 ( 0.114 0.000 0.000) 0.114 23.659 ( 0.135 0.000 0.000) 0.135 24.553 ( 0.034 0.000 0.000) 0.034 24.554 ( 0.013 0.000 0.000) 0.013 24.693 ( 0.021 0.000 0.000) 0.021 24.707 ( -0.049 0.000 0.000) 0.049 25.176 ( 0.100 0.000 0.000) 0.100 25.189 ( -0.013 0.000 0.000) 0.013 25.402 ( 0.079 0.000 0.000) 0.079 25.437 ( -0.155 0.000 0.000) 0.155 50.801 ( 3.841 0.000 0.000) 3.841 50.941 ( -0.685 0.000 0.000) 0.685 51.418 ( -3.891 0.000 0.000) 3.891 51.584 ( -2.255 0.000 0.000) 2.255 61.645 ( 0.397 0.000 0.000) 0.397 61.662 ( -0.499 0.000 0.000) 0.499 61.802 ( 0.317 0.000 0.000) 0.317 61.855 ( -0.322 0.000 0.000) 0.322 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 13.055 0.000 0.000) 13.055 0.518 ( 12.610 0.000 0.000) 12.610 1.003 ( 23.738 0.000 0.000) 23.738 1.331 ( -3.958 0.000 0.000) 3.958 1.592 ( -3.373 0.000 0.000) 3.373 1.658 ( 10.577 0.000 0.000) 10.577 1.663 ( 6.327 0.000 0.000) 6.327 1.785 ( 5.880 0.000 0.000) 5.880 1.942 ( 5.434 0.000 0.000) 5.434 2.087 ( 0.092 0.000 0.000) 0.092 2.299 ( -3.632 0.000 0.000) 3.632 2.363 ( -0.031 0.000 0.000) 0.031 2.516 ( 2.277 0.000 0.000) 2.277 2.720 ( -2.018 0.000 0.000) 2.018 2.796 ( -4.728 0.000 0.000) 4.728 2.860 ( -1.580 0.000 0.000) 1.580 2.922 ( -0.814 0.000 0.000) 0.814 3.511 ( -6.825 0.000 0.000) 6.825 12.569 ( 0.392 0.000 0.000) 0.392 12.571 ( 0.411 0.000 0.000) 0.411 12.732 ( 1.101 0.000 0.000) 1.101 12.920 ( 4.450 0.000 0.000) 4.450 12.922 ( 4.516 0.000 0.000) 4.516 13.298 ( -7.413 0.000 0.000) 7.413 23.661 ( 0.182 0.000 0.000) 0.182 23.662 ( 0.200 0.000 0.000) 0.200 24.554 ( 0.047 0.000 0.000) 0.047 24.555 ( 0.017 0.000 0.000) 0.017 24.694 ( 0.056 0.000 0.000) 0.056 24.706 ( -0.096 0.000 0.000) 0.096 25.179 ( 0.157 0.000 0.000) 0.157 25.189 ( -0.028 0.000 0.000) 0.028 25.404 ( 0.162 0.000 0.000) 0.162 25.433 ( -0.279 0.000 0.000) 0.279 50.902 ( 6.436 0.000 0.000) 6.436 50.927 ( -0.515 0.000 0.000) 0.515 51.315 ( -6.489 0.000 0.000) 6.489 51.522 ( -4.138 0.000 0.000) 4.138 61.651 ( -0.520 0.000 0.000) 0.520 61.653 ( 0.443 0.000 0.000) 0.443 61.810 ( 0.482 0.000 0.000) 0.482 61.848 ( -0.409 0.000 0.000) 0.409 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 13.769 0.000 0.000) 13.769 0.747 ( 11.132 0.000 0.000) 11.132 1.232 ( -5.433 0.000 0.000) 5.433 1.425 ( 18.930 0.000 0.000) 18.930 1.464 ( -9.334 0.000 0.000) 9.334 1.791 ( 6.730 0.000 0.000) 6.730 1.834 ( 6.584 0.000 0.000) 6.584 1.894 ( 4.820 0.000 0.000) 4.820 2.069 ( 7.861 0.000 0.000) 7.861 2.098 ( 0.101 0.000 0.000) 0.101 2.219 ( -4.545 0.000 0.000) 4.545 2.387 ( 2.914 0.000 0.000) 2.914 2.547 ( 0.639 0.000 0.000) 0.639 2.627 ( -7.751 0.000 0.000) 7.751 2.730 ( -1.567 0.000 0.000) 1.567 2.824 ( -2.209 0.000 0.000) 2.209 2.935 ( 2.457 0.000 0.000) 2.457 3.356 ( -9.030 0.000 0.000) 9.030 12.577 ( 0.345 0.000 0.000) 0.345 12.578 ( 0.323 0.000 0.000) 0.323 12.770 ( 3.036 0.000 0.000) 3.036 13.004 ( 3.962 0.000 0.000) 3.962 13.007 ( 3.942 0.000 0.000) 3.942 13.141 ( -8.577 0.000 0.000) 8.577 23.665 ( 0.172 0.000 0.000) 0.172 23.666 ( 0.164 0.000 0.000) 0.164 24.554 ( 0.036 0.000 0.000) 0.036 24.555 ( 0.011 0.000 0.000) 0.011 24.696 ( 0.101 0.000 0.000) 0.101 24.704 ( -0.132 0.000 0.000) 0.132 25.182 ( 0.158 0.000 0.000) 0.158 25.188 ( -0.050 0.000 0.000) 0.050 25.408 ( 0.247 0.000 0.000) 0.247 25.427 ( -0.349 0.000 0.000) 0.349 50.929 ( 0.911 0.000 0.000) 0.911 51.037 ( 7.412 0.000 0.000) 7.412 51.181 ( -7.064 0.000 0.000) 7.064 51.428 ( -5.520 0.000 0.000) 5.520 61.645 ( -0.050 0.000 0.000) 0.050 61.659 ( 0.099 0.000 0.000) 0.099 61.819 ( 0.462 0.000 0.000) 0.462 61.840 ( -0.359 0.000 0.000) 0.359 ======================= Grid point 4 (5/60) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 9.361 0.000 0.000) 9.361 0.997 ( 13.756 0.000 0.000) 13.756 1.106 ( -7.507 0.000 0.000) 7.507 1.251 ( -12.480 0.000 0.000) 12.480 1.729 ( 12.081 0.000 0.000) 12.081 1.875 ( -2.770 0.000 0.000) 2.770 1.910 ( 5.224 0.000 0.000) 5.224 1.959 ( 1.102 0.000 0.000) 1.102 2.085 ( -0.151 0.000 0.000) 0.151 2.132 ( -4.186 0.000 0.000) 4.186 2.244 ( 10.168 0.000 0.000) 10.168 2.447 ( -10.489 0.000 0.000) 10.489 2.465 ( 4.432 0.000 0.000) 4.432 2.533 ( -2.236 0.000 0.000) 2.236 2.733 ( 1.647 0.000 0.000) 1.647 2.777 ( -2.578 0.000 0.000) 2.578 3.021 ( 6.508 0.000 0.000) 6.508 3.176 ( -9.210 0.000 0.000) 9.210 12.582 ( 0.151 0.000 0.000) 0.151 12.582 ( 0.106 0.000 0.000) 0.106 12.852 ( 5.563 0.000 0.000) 5.563 12.982 ( -7.750 0.000 0.000) 7.750 13.060 ( 1.617 0.000 0.000) 1.617 13.061 ( 1.505 0.000 0.000) 1.505 23.667 ( 0.083 0.000 0.000) 0.083 23.668 ( 0.050 0.000 0.000) 0.050 24.555 ( 0.018 0.000 0.000) 0.018 24.555 ( -0.001 0.000 0.000) 0.001 24.698 ( 0.137 0.000 0.000) 0.137 24.701 ( -0.149 0.000 0.000) 0.149 25.185 ( 0.124 0.000 0.000) 0.124 25.187 ( -0.083 0.000 0.000) 0.083 25.413 ( 0.320 0.000 0.000) 0.320 25.420 ( -0.360 0.000 0.000) 0.360 50.968 ( 3.294 0.000 0.000) 3.294 51.056 ( -5.722 0.000 0.000) 5.722 51.179 ( 7.236 0.000 0.000) 7.236 51.312 ( -6.521 0.000 0.000) 6.521 61.649 ( 0.376 0.000 0.000) 0.376 61.657 ( -0.321 0.000 0.000) 0.321 61.827 ( 0.370 0.000 0.000) 0.370 61.834 ( -0.326 0.000 0.000) 0.326 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 8.493 8.493 0.000) 12.010 0.386 ( 10.128 10.128 0.000) 14.323 0.728 ( 18.427 18.427 0.000) 26.060 1.462 ( 2.185 2.185 0.000) 3.089 1.464 ( 3.480 3.480 0.000) 4.922 1.578 ( 2.611 2.611 0.000) 3.693 1.631 ( 4.167 4.167 0.000) 5.894 1.721 ( 0.304 0.304 0.000) 0.429 1.820 ( -0.536 -0.536 0.000) 0.758 2.097 ( -0.475 -0.475 0.000) 0.672 2.339 ( -1.779 -1.779 0.000) 2.516 2.354 ( -1.033 -1.033 0.000) 1.461 2.500 ( 2.443 2.443 0.000) 3.455 2.715 ( -1.797 -1.797 0.000) 2.541 2.866 ( -1.562 -1.562 0.000) 2.208 2.904 ( -2.053 -2.053 0.000) 2.903 2.913 ( 0.592 0.592 0.000) 0.837 3.608 ( -1.959 -1.959 0.000) 2.771 12.566 ( 0.279 0.279 0.000) 0.395 12.567 ( 0.315 0.315 0.000) 0.445 12.716 ( -0.309 -0.309 0.000) 0.437 12.875 ( 2.887 2.887 0.000) 4.083 12.876 ( 2.905 2.905 0.000) 4.109 13.370 ( -4.412 -4.412 0.000) 6.239 23.660 ( 0.127 0.127 0.000) 0.180 23.660 ( 0.127 0.127 0.000) 0.180 24.550 ( -0.094 -0.094 0.000) 0.133 24.558 ( 0.158 0.158 0.000) 0.223 24.694 ( 0.021 0.021 0.000) 0.029 24.707 ( -0.047 -0.047 0.000) 0.066 25.176 ( 0.047 0.047 0.000) 0.066 25.189 ( -0.014 -0.014 0.000) 0.019 25.401 ( 0.024 0.024 0.000) 0.034 25.438 ( -0.025 -0.025 0.000) 0.036 50.801 ( 1.831 1.831 0.000) 2.590 50.932 ( -0.764 -0.764 0.000) 1.080 51.380 ( -3.771 -3.771 0.000) 5.333 51.561 ( -2.448 -2.448 0.000) 3.462 61.648 ( 0.324 0.324 0.000) 0.458 61.679 ( 0.455 0.455 0.000) 0.644 61.805 ( 0.288 0.288 0.000) 0.407 61.856 ( -0.031 -0.031 0.000) 0.044 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 11.615 4.932 0.000) 12.618 0.600 ( 11.538 7.598 0.000) 13.815 1.119 ( 20.649 11.237 0.000) 23.508 1.406 ( -3.911 7.272 0.000) 8.257 1.608 ( -2.956 1.752 0.000) 3.436 1.642 ( 10.280 -1.616 0.000) 10.406 1.685 ( 4.055 1.826 0.000) 4.447 1.776 ( 4.968 -1.181 0.000) 5.106 1.866 ( 4.710 -5.596 0.000) 7.314 2.098 ( 0.533 0.927 0.000) 1.070 2.286 ( -3.566 -1.379 0.000) 3.823 2.349 ( 0.939 -0.612 0.000) 1.121 2.552 ( 2.604 3.164 0.000) 4.098 2.662 ( -4.002 -4.632 0.000) 6.121 2.801 ( -3.993 0.552 0.000) 4.031 2.891 ( 0.077 -2.624 0.000) 2.625 2.912 ( -0.426 3.246 0.000) 3.274 3.528 ( -6.122 0.661 0.000) 6.158 12.573 ( 0.404 0.306 0.000) 0.507 12.574 ( 0.424 0.334 0.000) 0.540 12.716 ( 0.468 -1.462 0.000) 1.535 12.949 ( 4.437 2.890 0.000) 5.296 12.950 ( 4.499 2.846 0.000) 5.324 13.252 ( -7.542 -4.649 0.000) 8.859 23.663 ( 0.185 0.144 0.000) 0.235 23.663 ( 0.205 0.124 0.000) 0.239 24.550 ( 0.026 -0.165 0.000) 0.167 24.560 ( 0.050 0.259 0.000) 0.264 24.694 ( 0.054 0.019 0.000) 0.057 24.705 ( -0.091 -0.039 0.000) 0.099 25.178 ( 0.128 -0.044 0.000) 0.135 25.189 ( -0.049 -0.033 0.000) 0.059 25.403 ( 0.193 -0.014 0.000) 0.194 25.436 ( -0.245 0.161 0.000) 0.293 50.878 ( 5.659 -1.399 0.000) 5.830 50.917 ( -0.668 -0.995 0.000) 1.199 51.281 ( -6.274 -3.436 0.000) 7.154 51.493 ( -4.479 -2.961 0.000) 5.369 61.655 ( 0.369 0.224 0.000) 0.432 61.675 ( -0.594 1.554 0.000) 1.664 61.812 ( 0.438 0.217 0.000) 0.489 61.852 ( -0.345 0.400 0.000) 0.528 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 13.043 3.018 0.000) 13.387 0.816 ( 10.783 6.562 0.000) 12.623 1.300 ( -5.390 6.437 0.000) 8.396 1.478 ( -9.496 1.404 0.000) 9.599 1.502 ( 16.773 7.700 0.000) 18.456 1.790 ( 5.903 -0.480 0.000) 5.922 1.815 ( 6.765 -1.828 0.000) 7.008 1.872 ( 4.887 -1.817 0.000) 5.214 1.988 ( 7.866 -7.031 0.000) 10.550 2.091 ( -1.712 -1.185 0.000) 2.082 2.207 ( -4.555 -1.284 0.000) 4.733 2.406 ( 4.841 2.657 0.000) 5.522 2.551 ( -7.659 -5.780 0.000) 9.595 2.588 ( 0.861 3.715 0.000) 3.814 2.744 ( -1.497 1.052 0.000) 1.830 2.859 ( -2.839 0.689 0.000) 2.921 2.946 ( 3.693 2.251 0.000) 4.325 3.383 ( -8.631 2.064 0.000) 8.874 12.580 ( 0.354 0.328 0.000) 0.483 12.582 ( 0.328 0.351 0.000) 0.481 12.742 ( 2.400 -2.765 0.000) 3.661 13.033 ( 3.948 2.864 0.000) 4.878 13.035 ( 3.935 2.822 0.000) 4.843 13.094 ( -8.592 -4.790 0.000) 9.837 23.666 ( 0.174 0.150 0.000) 0.230 23.667 ( 0.170 0.135 0.000) 0.217 24.551 ( 0.127 -0.125 0.000) 0.178 24.560 ( -0.069 0.243 0.000) 0.253 24.696 ( 0.096 0.012 0.000) 0.097 24.703 ( -0.126 -0.028 0.000) 0.129 25.181 ( 0.143 -0.099 0.000) 0.174 25.187 ( -0.074 -0.074 0.000) 0.105 25.408 ( 0.306 0.048 0.000) 0.310 25.430 ( -0.359 0.221 0.000) 0.421 50.915 ( 0.693 -1.365 0.000) 1.531 51.003 ( 7.059 -2.981 0.000) 7.662 51.152 ( -6.793 -2.951 0.000) 7.406 51.393 ( -5.801 -3.530 0.000) 6.790 61.659 ( 0.023 0.540 0.000) 0.540 61.665 ( -0.272 1.111 0.000) 1.144 61.821 ( 0.433 0.141 0.000) 0.455 61.845 ( -0.441 0.394 0.000) 0.591 ======================= Grid point 13 (9/60) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 9.303 6.246 0.000) 11.205 1.015 ( 13.368 1.946 0.000) 13.509 1.172 ( -7.584 6.293 0.000) 9.855 1.264 ( -12.350 1.410 0.000) 12.430 1.765 ( 9.853 3.391 0.000) 10.421 1.872 ( -1.238 -0.476 0.000) 1.327 1.897 ( 4.956 -1.704 0.000) 5.241 1.948 ( 1.426 -0.957 0.000) 1.717 2.053 ( -0.308 -3.012 0.000) 3.028 2.114 ( -4.830 -1.634 0.000) 5.099 2.166 ( 10.548 -6.436 0.000) 12.357 2.374 ( -10.441 -5.684 0.000) 11.888 2.507 ( 4.905 4.178 0.000) 6.443 2.577 ( -2.135 4.143 0.000) 4.661 2.748 ( 1.762 0.995 0.000) 2.024 2.799 ( -3.157 1.043 0.000) 3.325 3.050 ( 7.043 2.762 0.000) 7.566 3.209 ( -9.122 2.780 0.000) 9.536 12.585 ( 0.159 0.345 0.000) 0.380 12.586 ( 0.103 0.354 0.000) 0.369 12.813 ( 5.095 -3.890 0.000) 6.410 12.936 ( -7.537 -4.585 0.000) 8.822 13.088 ( 1.605 2.838 0.000) 3.261 13.089 ( 1.511 2.821 0.000) 3.200 23.669 ( 0.081 0.151 0.000) 0.172 23.669 ( 0.054 0.145 0.000) 0.155 24.554 ( 0.179 -0.006 0.000) 0.179 24.557 ( -0.158 0.138 0.000) 0.210 24.698 ( 0.131 0.000 0.000) 0.131 24.701 ( -0.142 -0.014 0.000) 0.142 25.184 ( 0.125 -0.120 0.000) 0.174 25.186 ( -0.099 -0.109 0.000) 0.147 25.415 ( 0.378 0.136 0.000) 0.402 25.422 ( -0.400 0.203 0.000) 0.448 50.950 ( 3.029 -1.847 0.000) 3.548 51.032 ( -5.437 -2.396 0.000) 5.941 51.141 ( 7.126 -3.687 0.000) 8.024 51.273 ( -6.625 -3.830 0.000) 7.653 61.659 ( 0.078 0.821 0.000) 0.825 61.662 ( -0.150 0.543 0.000) 0.564 61.828 ( 0.395 0.124 0.000) 0.414 61.836 ( -0.417 0.223 0.000) 0.473 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 8.718 8.718 0.000) 12.330 0.775 ( 9.992 9.992 0.000) 14.131 1.381 ( 13.862 13.862 0.000) 19.604 1.556 ( 3.638 3.638 0.000) 5.145 1.621 ( 4.108 4.108 0.000) 5.809 1.654 ( 0.629 0.629 0.000) 0.889 1.674 ( -2.463 -2.463 0.000) 3.484 1.781 ( 3.135 3.135 0.000) 4.433 1.801 ( -0.395 -0.395 0.000) 0.558 2.099 ( -1.516 -1.516 0.000) 2.143 2.242 ( -3.151 -3.151 0.000) 4.457 2.381 ( 4.451 4.451 0.000) 6.294 2.565 ( -5.484 -5.484 0.000) 7.756 2.618 ( 3.386 3.386 0.000) 4.789 2.795 ( -1.804 -1.804 0.000) 2.551 2.852 ( -0.686 -0.686 0.000) 0.971 2.960 ( 1.919 1.919 0.000) 2.713 3.504 ( -3.366 -3.366 0.000) 4.761 12.580 ( 0.437 0.437 0.000) 0.618 12.582 ( 0.450 0.450 0.000) 0.637 12.686 ( -1.331 -1.331 0.000) 1.882 13.022 ( 4.431 4.431 0.000) 6.267 13.023 ( 4.432 4.432 0.000) 6.267 13.130 ( -7.787 -7.787 0.000) 11.012 23.666 ( 0.206 0.206 0.000) 0.292 23.666 ( 0.206 0.206 0.000) 0.292 24.548 ( 0.023 0.023 0.000) 0.032 24.563 ( 0.092 0.092 0.000) 0.130 24.695 ( 0.047 0.047 0.000) 0.066 24.704 ( -0.077 -0.077 0.000) 0.109 25.178 ( 0.022 0.022 0.000) 0.031 25.187 ( -0.092 -0.092 0.000) 0.129 25.405 ( 0.211 0.211 0.000) 0.298 25.437 ( -0.068 -0.068 0.000) 0.097 50.882 ( 2.099 2.099 0.000) 2.968 50.895 ( -1.116 -1.116 0.000) 1.578 51.191 ( -5.671 -5.671 0.000) 8.020 51.413 ( -5.179 -5.179 0.000) 7.324 61.660 ( 0.284 0.284 0.000) 0.402 61.691 ( 0.117 0.117 0.000) 0.166 61.818 ( 0.332 0.332 0.000) 0.469 61.857 ( -0.022 -0.022 0.000) 0.031 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 11.124 6.065 0.000) 12.670 0.969 ( 10.006 8.759 0.000) 13.298 1.443 ( -5.231 7.271 0.000) 8.957 1.516 ( -9.778 2.309 0.000) 10.047 1.689 ( 10.126 9.449 0.000) 13.850 1.738 ( 4.513 -5.135 0.000) 6.836 1.775 ( 6.584 -1.118 0.000) 6.678 1.864 ( 8.112 -4.255 0.000) 9.160 1.864 ( 4.909 1.400 0.000) 5.105 2.040 ( -4.133 -4.009 0.000) 5.758 2.169 ( -4.302 -2.531 0.000) 4.991 2.448 ( -6.841 -4.573 0.000) 8.228 2.497 ( 6.637 6.323 0.000) 9.167 2.669 ( 1.606 4.308 0.000) 4.598 2.756 ( -1.322 0.030 0.000) 1.322 2.843 ( -1.104 -1.135 0.000) 1.583 3.005 ( 3.465 2.943 0.000) 4.546 3.403 ( -6.844 -0.556 0.000) 6.866 12.588 ( 0.379 0.468 0.000) 0.602 12.590 ( 0.344 0.475 0.000) 0.586 12.676 ( 0.572 -3.638 0.000) 3.682 12.969 ( -8.499 -7.792 0.000) 11.530 13.106 ( 3.915 4.420 0.000) 5.905 13.107 ( 3.916 4.371 0.000) 5.869 23.670 ( 0.180 0.229 0.000) 0.291 23.670 ( 0.184 0.211 0.000) 0.280 24.550 ( 0.186 0.041 0.000) 0.190 24.563 ( -0.102 0.111 0.000) 0.151 24.696 ( 0.081 0.030 0.000) 0.087 24.702 ( -0.106 -0.054 0.000) 0.120 25.179 ( 0.075 -0.091 0.000) 0.117 25.185 ( -0.120 -0.140 0.000) 0.185 25.411 ( 0.368 0.239 0.000) 0.439 25.433 ( -0.276 0.112 0.000) 0.298 50.882 ( 0.061 -1.826 0.000) 1.827 50.952 ( 4.856 -1.731 0.000) 5.155 51.075 ( -6.027 -4.788 0.000) 7.697 51.302 ( -6.222 -5.692 0.000) 8.433 61.665 ( 0.226 0.233 0.000) 0.325 61.685 ( -0.500 0.628 0.000) 0.803 61.824 ( 0.345 0.206 0.000) 0.402 61.851 ( -0.530 0.166 0.000) 0.556 ======================= Grid point 22 (12/60) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 12.171 4.102 0.000) 12.844 1.154 ( 9.063 7.987 0.000) 12.080 1.305 ( -11.788 2.821 0.000) 12.121 1.315 ( -7.665 7.646 0.000) 10.827 1.816 ( 3.631 -0.124 0.000) 3.633 1.832 ( 5.152 -4.997 0.000) 7.178 1.842 ( 0.957 -2.854 0.000) 3.010 1.923 ( -2.679 -2.602 0.000) 3.735 1.990 ( 2.787 -2.573 0.000) 3.793 2.079 ( -4.982 -1.835 0.000) 5.309 2.083 ( 12.220 0.179 0.000) 12.221 2.293 ( -9.445 -1.834 0.000) 9.621 2.611 ( 4.776 6.107 0.000) 7.752 2.672 ( -1.486 5.264 0.000) 5.469 2.758 ( 1.514 0.136 0.000) 1.520 2.803 ( -2.686 -0.207 0.000) 2.694 3.106 ( 6.839 2.437 0.000) 7.260 3.254 ( -8.193 1.361 0.000) 8.306 12.594 ( 0.173 0.485 0.000) 0.515 12.594 ( 0.103 0.488 0.000) 0.499 12.716 ( 3.701 -5.742 0.000) 6.832 12.818 ( -6.820 -7.174 0.000) 9.898 13.161 ( 1.576 4.386 0.000) 4.661 13.161 ( 1.522 4.364 0.000) 4.622 23.673 ( 0.079 0.232 0.000) 0.245 23.673 ( 0.065 0.225 0.000) 0.234 24.555 ( 0.270 0.071 0.000) 0.279 24.560 ( -0.240 0.100 0.000) 0.260 24.698 ( 0.110 0.004 0.000) 0.110 24.700 ( -0.119 -0.026 0.000) 0.122 25.181 ( 0.104 -0.158 0.000) 0.189 25.183 ( -0.120 -0.171 0.000) 0.209 25.419 ( 0.426 0.256 0.000) 0.497 25.427 ( -0.394 0.221 0.000) 0.452 50.904 ( 2.266 -2.738 0.000) 3.554 50.970 ( -4.622 -3.764 0.000) 5.961 51.059 ( 6.048 -4.273 0.000) 7.405 51.179 ( -6.411 -5.508 0.000) 8.452 61.670 ( 0.255 0.342 0.000) 0.427 61.676 ( -0.428 0.575 0.000) 0.717 61.831 ( 0.401 0.124 0.000) 0.420 61.840 ( -0.548 0.130 0.000) 0.563 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 8.629 8.629 0.000) 12.203 1.139 ( 8.708 8.708 0.000) 12.315 1.520 ( -0.664 -0.664 0.000) 0.939 1.524 ( -4.340 -4.340 0.000) 6.138 1.655 ( -0.225 -0.225 0.000) 0.318 1.725 ( 0.717 0.717 0.000) 1.013 1.781 ( -0.915 -0.915 0.000) 1.294 1.910 ( 3.014 3.014 0.000) 4.262 1.946 ( -5.586 -5.586 0.000) 7.900 1.969 ( 11.558 11.558 0.000) 16.346 2.113 ( -3.264 -3.264 0.000) 4.616 2.374 ( -3.455 -3.455 0.000) 4.887 2.624 ( 6.300 6.300 0.000) 8.910 2.739 ( 2.683 2.683 0.000) 3.794 2.749 ( -0.253 -0.253 0.000) 0.358 2.831 ( -0.489 -0.489 0.000) 0.692 3.056 ( 2.806 2.806 0.000) 3.969 3.355 ( -4.275 -4.275 0.000) 6.046 12.597 ( 0.398 0.398 0.000) 0.563 12.598 ( 0.366 0.366 0.000) 0.518 12.618 ( -1.996 -1.996 0.000) 2.823 12.813 ( -7.967 -7.967 0.000) 11.268 13.189 ( 3.895 3.895 0.000) 5.509 13.189 ( 3.881 3.881 0.000) 5.489 23.674 ( 0.194 0.194 0.000) 0.275 23.674 ( 0.194 0.194 0.000) 0.275 24.552 ( 0.177 0.177 0.000) 0.251 24.564 ( -0.067 -0.067 0.000) 0.095 24.697 ( 0.053 0.053 0.000) 0.075 24.701 ( -0.074 -0.074 0.000) 0.105 25.178 ( -0.028 -0.028 0.000) 0.039 25.182 ( -0.155 -0.155 0.000) 0.219 25.417 ( 0.359 0.359 0.000) 0.508 25.433 ( -0.091 -0.091 0.000) 0.128 50.854 ( -0.927 -0.927 0.000) 1.311 50.946 ( 1.146 1.146 0.000) 1.621 50.979 ( -4.890 -4.890 0.000) 6.915 51.186 ( -6.057 -6.057 0.000) 8.566 61.669 ( 0.164 0.164 0.000) 0.231 61.688 ( -0.246 -0.246 0.000) 0.348 61.828 ( 0.213 0.213 0.000) 0.301 61.849 ( -0.376 -0.376 0.000) 0.532 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 10.103 6.056 0.000) 11.779 1.300 ( 7.931 7.006 0.000) 10.583 1.367 ( -9.934 3.235 0.000) 10.447 1.439 ( -6.374 4.797 0.000) 7.977 1.720 ( 5.217 -5.963 0.000) 7.923 1.757 ( 1.560 -4.235 0.000) 4.513 1.773 ( -0.306 -3.772 0.000) 3.784 1.831 ( -6.053 -6.082 0.000) 8.581 1.976 ( 3.619 0.433 0.000) 3.645 2.046 ( -3.634 -1.627 0.000) 3.982 2.170 ( 8.670 6.572 0.000) 10.879 2.298 ( -4.908 1.451 0.000) 5.118 2.723 ( 3.771 5.194 0.000) 6.418 2.763 ( 1.705 0.794 0.000) 1.881 2.763 ( -0.288 3.819 0.000) 3.829 2.806 ( -2.148 0.658 0.000) 2.247 3.133 ( 5.331 0.521 0.000) 5.357 3.250 ( -6.305 -1.844 0.000) 6.569 12.602 ( 0.175 0.400 0.000) 0.437 12.603 ( 0.115 0.388 0.000) 0.404 12.612 ( 1.546 -4.612 0.000) 4.864 12.680 ( -5.466 -6.695 0.000) 8.642 13.243 ( 1.550 3.878 0.000) 4.176 13.244 ( 1.528 3.866 0.000) 4.157 23.677 ( 0.076 0.201 0.000) 0.214 23.677 ( 0.078 0.204 0.000) 0.219 24.557 ( 0.240 0.109 0.000) 0.264 24.561 ( -0.202 0.014 0.000) 0.202 24.698 ( 0.073 0.013 0.000) 0.074 24.700 ( -0.081 -0.032 0.000) 0.087 25.178 ( 0.049 -0.114 0.000) 0.124 25.180 ( -0.117 -0.157 0.000) 0.196 25.424 ( 0.360 0.271 0.000) 0.450 25.430 ( -0.261 0.112 0.000) 0.284 50.854 ( 1.094 -2.173 0.000) 2.433 50.898 ( -3.392 -3.547 0.000) 4.908 50.992 ( 3.520 -2.372 0.000) 4.245 51.077 ( -5.163 -4.828 0.000) 7.069 61.673 ( 0.286 0.025 0.000) 0.287 61.680 ( -0.466 -0.087 0.000) 0.474 61.833 ( 0.294 0.059 0.000) 0.300 61.840 ( -0.454 -0.134 0.000) 0.473 ======================= Grid point 40 (15/60) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 6.618 6.618 0.000) 9.360 1.393 ( -1.979 -1.979 0.000) 2.798 1.418 ( 5.134 5.134 0.000) 7.261 1.481 ( -0.801 -0.801 0.000) 1.133 1.647 ( -0.123 -0.123 0.000) 0.173 1.698 ( -1.107 -1.107 0.000) 1.565 1.713 ( -5.666 -5.666 0.000) 8.013 1.714 ( -2.241 -2.241 0.000) 3.170 1.992 ( 1.118 1.118 0.000) 1.581 2.017 ( -1.438 -1.438 0.000) 2.033 2.277 ( 3.946 3.946 0.000) 5.580 2.316 ( -0.213 -0.213 0.000) 0.301 2.791 ( 1.970 1.970 0.000) 2.785 2.798 ( 2.422 2.422 0.000) 3.426 2.812 ( 1.001 1.001 0.000) 1.416 2.816 ( -0.201 -0.201 0.000) 0.285 3.145 ( 1.387 1.387 0.000) 1.961 3.194 ( -3.370 -3.370 0.000) 4.765 12.555 ( -0.995 -0.995 0.000) 1.408 12.579 ( -3.460 -3.460 0.000) 4.893 12.608 ( 0.161 0.161 0.000) 0.228 12.608 ( 0.137 0.137 0.000) 0.194 13.298 ( 1.529 1.529 0.000) 2.163 13.298 ( 1.537 1.537 0.000) 2.173 23.680 ( 0.080 0.080 0.000) 0.113 23.680 ( 0.080 0.080 0.000) 0.114 24.559 ( 0.107 0.107 0.000) 0.152 24.560 ( -0.066 -0.066 0.000) 0.093 24.699 ( 0.023 0.023 0.000) 0.033 24.699 ( -0.031 -0.031 0.000) 0.044 25.177 ( -0.021 -0.021 0.000) 0.030 25.177 ( -0.082 -0.082 0.000) 0.116 25.428 ( 0.186 0.186 0.000) 0.263 25.431 ( -0.043 -0.043 0.000) 0.061 50.828 ( -0.352 -0.352 0.000) 0.498 50.843 ( -1.908 -1.908 0.000) 2.698 50.972 ( 0.274 0.274 0.000) 0.388 51.002 ( -2.814 -2.814 0.000) 3.980 61.673 ( 0.047 0.047 0.000) 0.066 61.676 ( -0.263 -0.263 0.000) 0.372 61.834 ( 0.088 0.088 0.000) 0.124 61.837 ( -0.178 -0.178 0.000) 0.252 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 0.000 11.638) 11.638 0.235 ( 0.000 0.000 11.638) 11.638 0.474 ( 0.000 0.000 23.183) 23.183 1.220 ( 0.000 0.000 -11.206) 11.206 1.220 ( -0.000 -0.000 -11.206) 11.206 1.661 ( 0.000 0.000 8.132) 8.132 1.661 ( 0.000 0.000 8.132) 8.132 1.743 ( -0.000 -0.000 2.263) 2.263 1.843 ( 0.000 0.000 0.831) 0.831 2.006 ( 0.000 0.000 -10.503) 10.503 2.382 ( 0.000 0.000 0.767) 0.767 2.382 ( 0.000 0.000 0.767) 0.767 2.733 ( 0.000 -0.000 -0.485) 0.485 2.733 ( 0.000 0.000 -0.485) 0.485 2.944 ( 0.000 0.000 -0.981) 0.981 2.944 ( 0.000 0.000 -0.981) 0.981 2.966 ( 0.000 0.000 4.758) 4.758 3.279 ( 0.000 0.000 -1.298) 1.298 12.562 ( -0.000 0.000 0.139) 0.139 12.562 ( 0.000 -0.000 0.139) 0.139 12.768 ( 0.000 0.000 4.652) 4.652 12.817 ( 0.000 0.000 -0.025) 0.025 12.817 ( 0.000 0.000 -0.025) 0.025 13.406 ( 0.000 0.000 -4.847) 4.847 23.658 ( -0.000 0.000 0.070) 0.070 23.658 ( 0.000 0.000 0.070) 0.070 24.552 ( 0.000 -0.000 -0.019) 0.019 24.552 ( 0.000 0.000 -0.019) 0.019 24.697 ( 0.000 0.000 0.398) 0.398 24.745 ( 0.000 0.000 -0.319) 0.319 25.175 ( 0.000 0.000 -0.022) 0.022 25.175 ( 0.000 0.000 -0.022) 0.022 25.400 ( 0.000 0.000 -0.052) 0.052 25.400 ( 0.000 0.000 -0.052) 0.052 50.762 ( -0.000 -0.000 -0.008) 0.008 50.762 ( 0.000 0.000 -0.008) 0.008 51.561 ( 0.000 0.000 9.947) 9.947 52.548 ( -0.000 -0.000 -4.847) 4.847 61.642 ( 0.000 0.000 0.166) 0.166 61.665 ( 0.000 0.000 -0.182) 0.182 61.801 ( 0.000 0.000 0.206) 0.206 61.852 ( -0.000 -0.000 -0.572) 0.572 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 9.873 0.000 7.432) 12.358 0.357 ( 8.174 0.000 9.712) 12.694 0.687 ( 19.618 0.000 14.774) 24.559 1.228 ( 0.536 0.000 -10.835) 10.849 1.296 ( 7.145 0.000 -11.132) 13.228 1.685 ( 1.324 0.000 7.182) 7.303 1.697 ( 1.656 0.000 5.623) 5.861 1.761 ( 3.384 0.000 4.253) 5.435 1.859 ( 2.707 0.000 0.824) 2.829 2.008 ( 0.546 0.000 -8.953) 8.970 2.376 ( -0.602 0.000 0.750) 0.962 2.407 ( 1.608 0.000 1.463) 2.174 2.614 ( -7.031 0.000 8.184) 10.789 2.731 ( -0.301 0.000 -0.567) 0.642 2.882 ( -2.086 0.000 -0.021) 2.086 2.916 ( -3.087 0.000 1.900) 3.624 2.945 ( -1.836 0.000 1.437) 2.331 3.416 ( 4.213 0.000 -11.359) 12.115 12.564 ( 0.271 0.000 0.145) 0.307 12.565 ( 0.308 0.000 0.138) 0.338 12.749 ( -1.144 0.000 2.525) 2.772 12.846 ( 2.813 0.000 -0.124) 2.816 12.866 ( 4.150 0.000 2.041) 4.625 13.369 ( -3.670 0.000 -4.280) 5.638 23.660 ( 0.153 0.000 0.094) 0.180 23.660 ( 0.152 0.000 0.095) 0.179 24.553 ( 0.036 0.000 -0.017) 0.040 24.553 ( 0.073 0.000 -0.054) 0.091 24.697 ( -0.022 0.000 0.356) 0.356 24.725 ( -1.116 0.000 0.679) 1.307 25.176 ( 0.099 0.000 -0.021) 0.102 25.182 ( 0.348 0.000 -0.366) 0.505 25.401 ( 0.093 0.000 -0.038) 0.100 25.416 ( 0.824 0.000 -0.977) 1.278 50.762 ( -0.546 0.000 -4.767) 4.798 50.769 ( 0.552 0.000 -2.425) 2.487 51.543 ( -1.712 0.000 11.335) 11.463 52.177 ( -21.933 0.000 20.707) 30.163 61.630 ( -0.386 0.000 -0.511) 0.640 61.660 ( -0.495 0.000 -0.196) 0.533 61.791 ( -0.205 0.000 -0.196) 0.284 61.849 ( -0.289 0.000 -0.557) 0.627 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 10.089 0.000 5.814) 11.644 0.558 ( 11.074 0.000 3.859) 11.727 1.105 ( 22.074 0.000 9.364) 23.979 1.226 ( -0.900 0.000 -8.569) 8.616 1.430 ( 4.142 0.000 -11.240) 11.979 1.699 ( 0.536 0.000 2.316) 2.377 1.718 ( 2.648 0.000 3.738) 4.580 1.881 ( 7.504 0.000 5.909) 9.551 1.942 ( 5.473 0.000 1.133) 5.589 2.044 ( 3.309 0.000 -4.325) 5.446 2.364 ( -0.309 0.000 0.689) 0.755 2.397 ( -3.350 0.000 6.189) 7.037 2.547 ( -0.090 0.000 3.289) 3.291 2.711 ( -2.239 0.000 -0.866) 2.400 2.832 ( -5.222 0.000 3.245) 6.148 2.849 ( -1.711 0.000 -0.974) 1.969 2.909 ( -1.435 0.000 -1.206) 1.874 3.403 ( -4.286 0.000 -9.085) 10.045 12.571 ( 0.403 0.000 0.160) 0.434 12.572 ( 0.418 0.000 0.144) 0.442 12.736 ( -0.086 0.000 0.717) 0.723 12.913 ( 3.603 0.000 -0.952) 3.727 12.960 ( 5.376 0.000 3.549) 6.442 13.276 ( -5.620 0.000 -2.172) 6.025 23.663 ( 0.215 0.000 0.160) 0.268 23.664 ( 0.235 0.000 0.144) 0.276 24.553 ( 0.048 0.000 -0.013) 0.050 24.554 ( 0.039 0.000 -0.028) 0.048 24.697 ( -0.005 0.000 0.255) 0.255 24.711 ( -0.440 0.000 0.365) 0.572 25.179 ( 0.152 0.000 -0.024) 0.154 25.186 ( 0.085 0.000 -0.233) 0.248 25.404 ( 0.175 0.000 -0.010) 0.175 25.424 ( 0.099 0.000 -0.692) 0.699 50.736 ( -1.948 0.000 -9.989) 10.178 50.774 ( -0.359 0.000 -8.671) 8.678 51.508 ( -1.455 0.000 14.897) 14.968 51.880 ( -10.569 0.000 21.243) 23.727 61.634 ( 0.625 0.000 -1.376) 1.511 61.650 ( -0.461 0.000 -0.157) 0.487 61.796 ( 0.588 0.000 -0.706) 0.919 61.843 ( -0.323 0.000 -0.461) 0.563 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 11.770 0.000 1.579) 11.875 0.763 ( 10.056 0.000 1.615) 10.184 1.178 ( -3.710 0.000 -4.925) 6.166 1.391 ( -7.138 0.000 -7.397) 10.279 1.506 ( 18.400 0.000 7.530) 19.881 1.760 ( 4.524 0.000 -1.589) 4.795 1.794 ( 5.191 0.000 0.139) 5.193 2.016 ( 5.967 0.000 6.020) 8.476 2.057 ( 6.272 0.000 0.334) 6.281 2.103 ( 1.432 0.000 0.234) 1.451 2.311 ( -4.485 0.000 6.671) 8.039 2.386 ( 3.095 0.000 0.375) 3.117 2.560 ( 0.425 0.000 1.224) 1.296 2.623 ( -7.156 0.000 -0.579) 7.179 2.742 ( -3.305 0.000 1.317) 3.558 2.812 ( -2.210 0.000 -1.086) 2.462 2.910 ( 1.805 0.000 -2.261) 2.893 3.281 ( -7.900 0.000 -6.912) 10.497 12.579 ( 0.352 0.000 0.176) 0.393 12.580 ( 0.333 0.000 0.160) 0.370 12.751 ( 1.755 0.000 -1.125) 2.085 12.954 ( -0.352 0.000 -4.111) 4.126 13.061 ( 4.717 0.000 4.643) 6.618 13.181 ( -3.236 0.000 2.767) 4.258 23.667 ( 0.198 0.000 0.217) 0.294 23.668 ( 0.195 0.000 0.204) 0.282 24.554 ( 0.038 0.000 -0.011) 0.039 24.555 ( 0.017 0.000 -0.011) 0.020 24.697 ( 0.047 0.000 0.146) 0.153 24.705 ( -0.236 0.000 0.117) 0.263 25.182 ( 0.149 0.000 -0.035) 0.153 25.187 ( -0.007 0.000 -0.135) 0.135 25.408 ( 0.239 0.000 -0.004) 0.239 25.423 ( -0.178 0.000 -0.364) 0.405 50.700 ( -1.514 0.000 -13.946) 14.028 50.751 ( -1.936 0.000 -14.973) 15.098 51.500 ( 0.723 0.000 18.044) 18.058 51.721 ( -6.659 0.000 18.741) 19.889 61.645 ( 0.001 0.000 -0.032) 0.032 61.647 ( 0.515 0.000 -1.001) 1.126 61.810 ( 0.750 0.000 -0.612) 0.968 61.837 ( -0.274 0.000 -0.289) 0.399 ======================= Grid point 85 (20/60) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 8.186 0.000 -0.422) 8.197 0.973 ( 11.566 0.000 -2.060) 11.748 1.085 ( -5.450 0.000 -1.855) 5.757 1.208 ( -11.054 0.000 -4.127) 11.799 1.768 ( 7.691 0.000 3.258) 8.352 1.821 ( 1.062 0.000 -1.867) 2.148 1.923 ( 8.315 0.000 1.840) 8.516 2.059 ( -4.145 0.000 5.622) 6.985 2.108 ( 1.992 0.000 2.636) 3.304 2.142 ( 0.184 0.000 1.108) 1.123 2.289 ( 4.856 0.000 3.606) 6.048 2.452 ( -9.789 0.000 0.307) 9.794 2.473 ( 4.805 0.000 0.839) 4.878 2.544 ( -2.281 0.000 1.118) 2.540 2.722 ( 1.161 0.000 -0.994) 1.528 2.765 ( -2.651 0.000 -1.199) 2.909 2.981 ( 5.608 0.000 -3.677) 6.706 3.119 ( -8.383 0.000 -5.358) 9.949 12.584 ( 0.152 0.000 0.182) 0.237 12.584 ( 0.113 0.000 0.176) 0.209 12.806 ( 3.928 0.000 -3.162) 5.043 12.894 ( -4.778 0.000 -5.119) 7.003 13.131 ( 2.448 0.000 5.423) 5.950 13.156 ( -0.459 0.000 5.684) 5.703 23.670 ( 0.091 0.000 0.249) 0.266 23.670 ( 0.064 0.000 0.245) 0.253 24.555 ( 0.020 0.000 -0.009) 0.022 24.555 ( -0.002 0.000 -0.008) 0.008 24.699 ( 0.108 0.000 0.066) 0.126 24.701 ( -0.163 0.000 0.043) 0.169 25.184 ( 0.111 0.000 -0.055) 0.124 25.186 ( -0.062 0.000 -0.085) 0.105 25.413 ( 0.276 0.000 -0.049) 0.281 25.418 ( -0.269 0.000 -0.162) 0.314 50.687 ( 0.282 0.000 -16.823) 16.825 50.710 ( -1.958 0.000 -17.648) 17.756 51.537 ( 3.020 0.000 18.687) 18.929 51.612 ( -4.794 0.000 18.239) 18.859 61.649 ( 0.257 0.000 -0.044) 0.261 61.652 ( 0.010 0.000 -0.394) 0.394 61.823 ( 0.575 0.000 -0.319) 0.657 61.832 ( -0.350 0.000 -0.189) 0.398 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 6.575 6.575 8.247) 12.429 0.464 ( 8.990 8.990 7.047) 14.536 0.843 ( 15.178 15.178 10.855) 24.053 1.292 ( 2.888 2.888 -11.127) 11.852 1.310 ( 4.372 4.372 -10.262) 11.981 1.679 ( 0.712 0.712 5.202) 5.299 1.752 ( 0.328 0.328 2.669) 2.709 1.772 ( 3.461 3.461 7.574) 9.018 1.843 ( 0.347 0.347 2.243) 2.296 2.023 ( 1.982 1.982 -6.753) 7.312 2.347 ( -1.789 -1.789 0.752) 2.639 2.433 ( 0.672 0.672 3.390) 3.520 2.569 ( -2.597 -2.597 7.041) 7.942 2.705 ( -1.917 -1.917 -0.920) 2.863 2.897 ( -1.956 -1.956 -0.596) 2.830 2.898 ( 0.499 0.499 -0.967) 1.197 2.909 ( -2.685 -2.685 3.350) 5.064 3.454 ( 1.367 1.367 -11.245) 11.410 12.567 ( 0.277 0.277 0.138) 0.416 12.568 ( 0.317 0.317 0.144) 0.471 12.737 ( -0.952 -0.952 1.894) 2.323 12.882 ( 3.105 3.105 0.445) 4.414 12.894 ( 3.058 3.058 1.919) 4.732 13.331 ( -3.786 -3.786 -3.720) 6.520 23.661 ( 0.139 0.139 0.094) 0.218 23.661 ( 0.157 0.157 0.137) 0.261 24.550 ( -0.090 -0.090 -0.011) 0.128 24.557 ( 0.183 0.183 -0.055) 0.264 24.697 ( -0.015 -0.015 0.321) 0.321 24.718 ( -0.526 -0.526 0.602) 0.957 25.176 ( 0.048 0.048 -0.021) 0.072 25.185 ( 0.152 0.152 -0.304) 0.373 25.400 ( 0.030 0.030 -0.037) 0.057 25.423 ( 0.440 0.440 -0.935) 1.124 50.744 ( -1.180 -1.180 -9.411) 9.558 50.798 ( 1.715 1.715 -0.245) 2.438 51.472 ( -5.776 -5.776 10.831) 13.566 52.042 ( -10.087 -10.087 23.210) 27.244 61.628 ( 0.177 0.177 -1.327) 1.350 61.670 ( 0.343 0.343 -0.518) 0.710 61.791 ( 0.113 0.113 -0.502) 0.527 61.850 ( -0.027 -0.027 -0.577) 0.579 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.301 5.031 5.696) 12.011 0.652 ( 10.200 8.329 4.769) 14.006 1.194 ( 18.974 8.837 7.013) 22.074 1.295 ( -0.366 6.327 -8.691) 10.756 1.443 ( 5.073 1.542 -10.511) 11.773 1.697 ( 0.699 -0.142 2.686) 2.779 1.731 ( 0.361 1.338 2.458) 2.822 1.871 ( 5.949 -1.881 5.436) 8.276 1.894 ( 4.242 -3.085 2.515) 5.817 2.091 ( 4.341 4.249 -0.849) 6.134 2.315 ( -1.735 -3.438 1.454) 4.116 2.403 ( -2.583 -0.677 5.757) 6.347 2.568 ( 1.690 2.378 1.759) 3.406 2.654 ( -3.707 -4.506 -0.808) 5.891 2.821 ( -4.654 -0.680 1.596) 4.967 2.877 ( -1.505 -2.235 -1.565) 3.116 2.902 ( 0.215 2.771 -0.460) 2.817 3.426 ( -4.110 1.285 -8.845) 9.838 12.574 ( 0.412 0.290 0.144) 0.524 12.576 ( 0.426 0.335 0.147) 0.562 12.722 ( -0.403 -1.334 0.752) 1.584 12.945 ( 3.092 3.135 -0.575) 4.441 12.978 ( 5.153 1.806 2.587) 6.042 13.236 ( -5.519 -3.836 -1.474) 6.881 23.664 ( 0.222 0.134 0.136) 0.293 23.665 ( 0.226 0.155 0.188) 0.332 24.549 ( 0.029 -0.159 -0.006) 0.162 24.559 ( 0.064 0.257 -0.035) 0.267 24.697 ( 0.003 0.000 0.236) 0.236 24.710 ( -0.321 -0.140 0.301) 0.461 25.178 ( 0.126 -0.036 -0.020) 0.133 25.186 ( 0.029 0.026 -0.179) 0.183 25.403 ( 0.200 -0.019 -0.024) 0.202 25.428 ( 0.031 0.275 -0.618) 0.677 50.716 ( -1.639 -1.417 -13.062) 13.241 50.814 ( -0.478 3.324 -4.036) 5.250 51.385 ( -2.396 -10.337 11.599) 15.721 51.862 ( -8.615 -2.792 21.803) 23.609 61.637 ( 0.712 0.386 -1.490) 1.696 61.668 ( -0.415 1.263 -0.493) 1.418 61.798 ( 0.586 0.214 -0.782) 1.000 61.847 ( -0.241 0.338 -0.482) 0.636 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 10.777 3.812 2.224) 11.646 0.847 ( 10.008 7.564 2.567) 12.805 1.239 ( -3.870 5.385 -5.378) 8.538 1.421 ( -6.636 3.389 -6.110) 9.636 1.562 ( 16.584 5.787 5.767) 18.487 1.746 ( 4.287 -1.336 -1.452) 4.720 1.788 ( 4.845 -0.667 -0.186) 4.894 1.987 ( 5.481 -3.828 5.132) 8.428 1.992 ( 5.626 -3.817 1.717) 7.012 2.139 ( 0.104 1.354 2.755) 3.072 2.259 ( -4.072 -4.158 4.936) 7.631 2.413 ( 4.209 2.793 1.079) 5.165 2.550 ( -6.822 -5.313 -0.085) 8.647 2.599 ( 0.622 3.264 0.966) 3.461 2.744 ( -2.830 0.098 -0.018) 2.831 2.835 ( -2.851 0.045 -2.123) 3.555 2.929 ( 2.817 2.685 -1.599) 4.207 3.310 ( -7.492 2.269 -6.713) 10.312 12.582 ( 0.363 0.309 0.159) 0.503 12.583 ( 0.334 0.345 0.154) 0.504 12.730 ( 1.375 -2.144 -0.723) 2.648 12.962 ( -2.415 0.221 -4.546) 5.153 13.075 ( 4.590 1.578 3.573) 6.028 13.158 ( -1.467 -1.644 3.768) 4.365 23.669 ( 0.202 0.139 0.196) 0.314 23.669 ( 0.190 0.148 0.226) 0.330 24.551 ( 0.127 -0.121 -0.003) 0.176 24.559 ( -0.063 0.237 -0.021) 0.247 24.697 ( 0.051 0.013 0.144) 0.154 24.705 ( -0.205 -0.033 0.115) 0.237 25.181 ( 0.138 -0.085 -0.025) 0.164 25.186 ( -0.040 -0.040 -0.101) 0.115 25.408 ( 0.296 0.034 -0.024) 0.299 25.426 ( -0.213 0.244 -0.341) 0.471 50.689 ( -0.988 -0.858 -15.191) 15.247 50.779 ( -2.860 2.662 -11.149) 11.814 51.387 ( 2.307 -9.924 14.886) 18.039 51.706 ( -7.638 -2.627 19.573) 21.174 61.650 ( 0.531 0.346 -0.898) 1.099 61.660 ( -0.251 1.263 -0.267) 1.315 61.811 ( 0.728 0.164 -0.626) 0.974 61.841 ( -0.346 0.349 -0.310) 0.581 ======================= Grid point 94 (24/60) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 9.593 3.444 -1.119) 10.254 1.037 ( 9.645 6.589 0.210) 11.682 1.141 ( -5.898 4.804 -2.418) 7.982 1.248 ( -10.399 4.437 -2.135) 11.506 1.781 ( 5.478 0.971 1.304) 5.714 1.811 ( 1.613 -1.090 -2.283) 3.000 1.921 ( 8.311 -0.153 2.344) 8.637 2.034 ( -2.325 -2.667 4.208) 5.498 2.077 ( 2.956 -2.733 3.119) 5.092 2.131 ( -1.800 -1.064 1.779) 2.745 2.225 ( 4.493 -5.627 4.711) 8.605 2.387 ( -9.582 -5.224 1.196) 10.979 2.515 ( 5.179 4.249 0.783) 6.744 2.588 ( -2.117 4.096 0.983) 4.714 2.728 ( 1.194 0.331 -1.898) 2.267 2.775 ( -3.158 0.307 -2.251) 3.890 3.014 ( 6.066 3.073 -3.277) 7.548 3.155 ( -8.216 3.015 -5.028) 10.093 12.587 ( 0.161 0.329 0.168) 0.403 12.588 ( 0.108 0.342 0.165) 0.395 12.780 ( 3.833 -2.768 -2.470) 5.334 12.873 ( -5.529 -2.536 -4.347) 7.477 13.143 ( 2.245 1.372 4.393) 5.121 13.160 ( 0.278 0.821 4.987) 5.062 23.672 ( 0.093 0.142 0.238) 0.292 23.672 ( 0.062 0.144 0.247) 0.292 24.554 ( 0.176 -0.006 -0.006) 0.176 24.557 ( -0.154 0.134 -0.013) 0.205 24.699 ( 0.106 0.015 0.078) 0.133 24.701 ( -0.152 0.002 0.059) 0.163 25.183 ( 0.116 -0.101 -0.038) 0.158 25.185 ( -0.082 -0.084 -0.060) 0.132 25.414 ( 0.338 0.121 -0.065) 0.365 25.420 ( -0.318 0.198 -0.166) 0.410 50.686 ( 0.846 0.038 -16.159) 16.182 50.721 ( -2.697 1.170 -15.272) 15.553 51.459 ( 4.937 -7.267 16.885) 19.034 51.570 ( -6.481 -4.628 18.017) 19.699 61.657 ( 0.174 0.505 -0.315) 0.620 61.658 ( -0.032 0.815 -0.192) 0.838 61.824 ( 0.590 0.131 -0.323) 0.686 61.834 ( -0.429 0.204 -0.206) 0.518 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 8.028 8.028 5.025) 12.416 0.830 ( 9.627 9.627 5.154) 14.558 1.357 ( 2.776 2.776 -7.164) 8.169 1.455 ( 12.842 12.842 0.855) 18.181 1.513 ( 5.497 5.497 -7.956) 11.123 1.695 ( 0.013 0.013 2.664) 2.664 1.759 ( 0.124 0.124 0.011) 0.176 1.806 ( -1.077 -1.077 6.203) 6.388 1.889 ( 1.814 1.814 4.889) 5.521 2.158 ( 0.773 0.773 5.025) 5.142 2.251 ( -3.109 -3.109 0.813) 4.471 2.404 ( 2.420 2.420 2.636) 4.320 2.559 ( -5.210 -5.210 -0.475) 7.383 2.626 ( 3.174 3.174 0.862) 4.571 2.790 ( -2.830 -2.830 -0.715) 4.065 2.838 ( -1.059 -1.059 -1.234) 1.941 2.948 ( 1.890 1.890 -0.957) 2.839 3.419 ( -2.381 -2.381 -7.712) 8.415 12.581 ( 0.426 0.426 0.122) 0.615 12.584 ( 0.447 0.447 0.145) 0.649 12.692 ( -1.547 -1.547 0.601) 2.268 12.997 ( 0.010 0.010 -2.118) 2.118 13.034 ( 4.484 4.484 0.985) 6.417 13.155 ( -3.059 -3.059 2.087) 4.803 23.668 ( 0.222 0.222 0.144) 0.345 23.669 ( 0.222 0.222 0.229) 0.388 24.548 ( 0.024 0.024 0.000) 0.034 24.563 ( 0.096 0.096 -0.034) 0.139 24.697 ( 0.021 0.021 0.191) 0.193 24.707 ( -0.154 -0.154 0.188) 0.287 25.178 ( 0.030 0.030 -0.005) 0.043 25.186 ( -0.047 -0.047 -0.097) 0.117 25.405 ( 0.204 0.204 -0.033) 0.291 25.431 ( 0.054 0.054 -0.459) 0.465 50.689 ( -1.225 -1.225 -14.807) 14.908 50.876 ( 2.045 2.045 -0.588) 2.951 51.202 ( -6.780 -6.780 6.863) 11.791 51.764 ( -7.070 -7.070 21.098) 23.347 61.647 ( 0.585 0.585 -1.127) 1.398 61.683 ( 0.229 0.229 -0.713) 0.783 61.805 ( 0.509 0.509 -0.804) 1.079 61.851 ( 0.022 0.022 -0.485) 0.486 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 9.549 6.795 3.259) 12.165 1.014 ( 9.464 9.041 4.015) 13.690 1.336 ( -3.662 3.814 -7.153) 8.895 1.530 ( -5.487 7.660 -2.341) 9.708 1.698 ( 6.924 2.981 0.586) 7.561 1.727 ( 6.008 3.568 0.792) 7.033 1.766 ( 4.503 -1.582 0.266) 4.781 1.882 ( 6.632 -4.903 3.585) 8.993 1.949 ( 3.955 -1.064 4.207) 5.872 2.117 ( -3.459 -3.715 6.518) 8.262 2.184 ( -3.998 -3.259 1.586) 5.396 2.450 ( -6.336 -4.574 0.228) 7.818 2.503 ( 6.546 6.184 0.601) 9.025 2.674 ( 1.516 3.850 0.272) 4.147 2.740 ( -1.731 -0.381 -1.363) 2.236 2.818 ( -1.622 -0.996 -2.278) 2.968 2.989 ( 2.914 2.842 -1.525) 4.347 3.336 ( -5.930 -0.131 -6.181) 8.567 12.589 ( 0.385 0.433 0.116) 0.591 12.591 ( 0.342 0.465 0.140) 0.594 12.675 ( 0.055 -3.271 -0.048) 3.272 12.917 ( -6.708 -5.289 -3.715) 9.315 13.124 ( 4.337 3.522 1.568) 5.803 13.161 ( 2.316 2.192 3.970) 5.092 23.672 ( 0.205 0.222 0.180) 0.351 23.673 ( 0.186 0.220 0.246) 0.379 24.550 ( 0.183 0.041 -0.000) 0.188 24.563 ( -0.097 0.110 -0.028) 0.149 24.698 ( 0.059 0.032 0.144) 0.159 24.704 ( -0.137 -0.055 0.118) 0.189 25.179 ( 0.077 -0.071 0.005) 0.105 25.185 ( -0.095 -0.106 -0.040) 0.148 25.410 ( 0.351 0.222 -0.052) 0.418 25.430 ( -0.185 0.148 -0.298) 0.380 50.676 ( -0.041 -0.323 -14.736) 14.739 50.849 ( -4.419 4.590 -5.010) 8.105 51.176 ( 3.591 -11.073 9.290) 14.893 51.608 ( -8.753 -7.300 18.844) 22.023 61.658 ( 0.474 0.400 -0.624) 0.880 61.681 ( -0.330 0.631 -0.474) 0.856 61.816 ( 0.602 0.329 -0.569) 0.891 61.847 ( -0.418 0.162 -0.347) 0.567 ======================= Grid point 103 (27/60) ======================= q-point: ( 0.44 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 9.390 5.622 0.146) 10.945 1.189 ( 7.301 8.249 1.647) 11.138 1.235 ( -5.088 4.958 -2.266) 7.457 1.376 ( -9.214 7.886 1.818) 12.264 1.774 ( 2.636 -2.362 -2.018) 4.074 1.787 ( 1.320 -1.262 -2.036) 2.735 1.901 ( 5.159 -3.512 3.503) 7.157 1.969 ( -1.209 -3.443 2.550) 4.452 2.022 ( 3.644 -2.294 3.049) 5.276 2.102 ( -4.390 -2.528 2.197) 5.522 2.132 ( 8.011 -1.550 4.536) 9.336 2.308 ( -8.589 -2.249 1.437) 8.995 2.619 ( 4.967 5.883 0.552) 7.719 2.681 ( -1.212 4.982 0.549) 5.157 2.731 ( 0.950 0.262 -2.213) 2.422 2.772 ( -2.768 -0.196 -2.808) 3.948 3.073 ( 5.903 2.536 -2.983) 7.083 3.205 ( -7.314 1.580 -4.634) 8.801 12.595 ( 0.181 0.457 0.129) 0.508 12.596 ( 0.101 0.470 0.138) 0.500 12.703 ( 3.000 -4.903 -1.093) 5.851 12.790 ( -5.922 -5.816 -2.355) 8.628 13.187 ( 2.007 3.162 2.288) 4.389 13.197 ( 0.926 2.935 3.048) 4.331 23.675 ( 0.094 0.221 0.218) 0.325 23.676 ( 0.061 0.220 0.242) 0.333 24.555 ( 0.264 0.070 -0.007) 0.273 24.560 ( -0.233 0.098 -0.018) 0.254 24.699 ( 0.096 0.027 0.110) 0.149 24.701 ( -0.122 -0.001 0.098) 0.156 25.181 ( 0.100 -0.131 0.005) 0.165 25.183 ( -0.108 -0.140 -0.009) 0.177 25.417 ( 0.391 0.237 -0.097) 0.467 25.425 ( -0.334 0.217 -0.176) 0.436 50.694 ( 2.084 0.962 -13.147) 13.346 50.757 ( -4.359 2.604 -10.036) 11.247 51.288 ( 7.216 -9.897 13.014) 17.871 51.440 ( -8.477 -8.447 16.034) 20.008 61.666 ( 0.383 0.384 -0.307) 0.623 61.673 ( -0.392 0.554 -0.253) 0.724 61.827 ( 0.551 0.171 -0.295) 0.648 61.838 ( -0.529 0.135 -0.221) 0.589 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 8.371 8.371 3.557) 12.361 1.182 ( 8.449 8.449 4.085) 12.627 1.374 ( -0.101 -0.101 -6.406) 6.408 1.676 ( 1.950 1.950 -1.823) 3.305 1.683 ( -3.171 -3.171 7.496) 8.734 1.690 ( 0.174 0.174 -0.245) 0.347 1.754 ( -0.612 -0.612 -0.836) 1.204 1.935 ( 3.663 3.663 -0.201) 5.184 1.956 ( 1.524 1.524 3.158) 3.824 2.049 ( 0.689 0.689 6.677) 6.748 2.124 ( -3.227 -3.227 0.963) 4.664 2.373 ( -3.585 -3.585 0.059) 5.070 2.625 ( 5.790 5.790 -0.276) 8.194 2.716 ( 0.811 0.811 -2.169) 2.454 2.756 ( 2.052 2.052 1.074) 3.095 2.804 ( -0.776 -0.776 -2.532) 2.759 3.036 ( 2.491 2.491 -1.862) 3.985 3.299 ( -3.693 -3.693 -5.303) 7.443 12.597 ( 0.292 0.292 0.039) 0.415 12.600 ( 0.357 0.357 0.122) 0.519 12.620 ( -1.946 -1.946 0.189) 2.759 12.790 ( -7.079 -7.079 -1.951) 10.200 13.198 ( 3.730 3.730 0.791) 5.334 13.217 ( 2.989 2.989 2.404) 4.863 23.676 ( 0.203 0.203 0.186) 0.342 23.677 ( 0.188 0.188 0.245) 0.361 24.552 ( 0.174 0.174 -0.003) 0.247 24.563 ( -0.065 -0.065 -0.026) 0.095 24.699 ( 0.056 0.056 0.146) 0.166 24.703 ( -0.068 -0.068 0.129) 0.161 25.178 ( -0.015 -0.015 0.034) 0.040 25.182 ( -0.132 -0.132 0.009) 0.187 25.416 ( 0.338 0.338 -0.086) 0.485 25.431 ( -0.052 -0.052 -0.239) 0.250 50.683 ( 1.242 1.242 -12.182) 12.308 50.940 ( 1.222 1.222 -0.532) 1.809 50.994 ( -3.949 -3.949 4.984) 7.485 51.443 ( -9.336 -9.336 16.141) 20.853 61.664 ( 0.289 0.289 -0.370) 0.551 61.684 ( -0.168 -0.168 -0.386) 0.454 61.823 ( 0.367 0.367 -0.385) 0.646 61.846 ( -0.301 -0.301 -0.278) 0.508 ======================= Grid point 112 (29/60) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 8.108 7.169 1.919) 10.992 1.321 ( -4.122 5.160 -1.971) 6.892 1.344 ( 7.424 6.331 3.530) 10.376 1.511 ( -9.064 5.388 4.391) 11.422 1.718 ( 2.297 -3.036 -0.803) 3.891 1.747 ( -0.491 -2.508 -1.394) 2.911 1.784 ( 4.309 -7.100 2.847) 8.780 1.874 ( -5.219 -6.383 3.177) 8.836 1.999 ( 2.820 -0.334 1.927) 3.432 2.059 ( -3.346 -1.835 1.198) 4.000 2.180 ( 7.705 4.967 1.312) 9.261 2.298 ( -4.695 0.601 0.163) 4.736 2.708 ( 3.202 2.553 -2.854) 4.992 2.753 ( 2.466 3.564 0.424) 4.355 2.765 ( -1.991 2.038 -1.647) 3.291 2.786 ( -0.611 2.206 -0.082) 2.290 3.102 ( 4.608 0.609 -2.846) 5.450 3.205 ( -5.607 -1.513 -4.168) 7.148 12.602 ( 0.438 -0.449 -0.055) 0.629 12.604 ( 0.099 0.362 0.102) 0.389 12.611 ( 0.983 -3.446 -0.054) 3.584 12.670 ( -4.953 -6.061 -0.888) 7.877 13.253 ( 1.706 3.290 0.833) 3.799 13.259 ( 1.081 3.082 1.363) 3.539 23.679 ( 0.090 0.199 0.206) 0.300 23.680 ( 0.065 0.193 0.228) 0.306 24.556 ( 0.235 0.107 -0.010) 0.258 24.561 ( -0.197 0.014 -0.019) 0.198 24.700 ( 0.072 0.033 0.147) 0.167 24.701 ( -0.076 -0.010 0.141) 0.161 25.179 ( 0.050 -0.095 0.046) 0.116 25.180 ( -0.106 -0.135 0.038) 0.176 25.422 ( 0.332 0.255 -0.128) 0.438 25.428 ( -0.228 0.114 -0.179) 0.311 50.728 ( 3.608 2.734 -8.186) 9.354 50.824 ( -6.295 4.346 -3.346) 8.349 51.100 ( 7.832 -9.273 7.659) 14.352 51.263 ( -9.118 -9.490 12.248) 17.978 61.670 ( 0.333 0.073 -0.235) 0.415 61.678 ( -0.427 -0.062 -0.247) 0.498 61.830 ( 0.380 0.121 -0.212) 0.452 61.838 ( -0.431 -0.095 -0.179) 0.476 ======================= Grid point 121 (30/60) ======================= q-point: ( 0.44 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 6.399 6.399 2.802) 9.474 1.389 ( 0.935 0.935 0.301) 1.356 1.454 ( 5.113 5.113 3.410) 7.995 1.544 ( -3.044 -3.044 5.173) 6.730 1.678 ( -0.189 -0.189 1.012) 1.046 1.690 ( -0.828 -0.828 0.484) 1.267 1.704 ( -1.813 -1.813 -0.363) 2.589 1.752 ( -5.592 -5.592 3.321) 8.578 2.005 ( 0.834 0.834 1.123) 1.629 2.027 ( -1.462 -1.462 0.925) 2.266 2.268 ( 3.446 3.446 -0.635) 4.915 2.304 ( -0.472 -0.472 -0.892) 1.114 2.751 ( 2.369 2.369 -3.475) 4.827 2.782 ( -0.297 -0.297 -3.250) 3.277 2.814 ( 2.041 2.041 1.271) 3.154 2.824 ( 0.971 0.971 1.150) 1.791 3.114 ( 1.221 1.221 -2.857) 3.338 3.157 ( -2.936 -2.936 -3.472) 5.412 12.555 ( -0.986 -0.986 0.036) 1.395 12.577 ( -3.181 -3.181 -0.194) 4.503 12.609 ( 0.132 0.132 0.093) 0.209 12.609 ( 0.131 0.131 0.107) 0.213 13.301 ( 1.421 1.421 0.259) 2.026 13.303 ( 1.216 1.216 0.440) 1.775 23.682 ( 0.073 0.073 0.213) 0.237 23.682 ( 0.083 0.083 0.204) 0.235 24.559 ( 0.105 0.105 -0.014) 0.149 24.560 ( -0.064 -0.064 -0.017) 0.092 24.700 ( 0.031 0.031 0.172) 0.177 24.701 ( -0.022 -0.022 0.170) 0.173 25.177 ( -0.016 -0.016 0.068) 0.072 25.178 ( -0.073 -0.073 0.065) 0.122 25.427 ( 0.174 0.174 -0.152) 0.289 25.429 ( -0.035 -0.035 -0.170) 0.177 50.802 ( 4.918 4.918 -2.054) 7.252 50.897 ( -1.215 -1.215 5.272) 5.545 50.969 ( 0.336 0.336 -0.242) 0.533 51.089 ( -8.364 -8.364 6.957) 13.722 61.671 ( 0.066 0.066 -0.183) 0.206 61.674 ( -0.241 -0.241 -0.193) 0.391 61.832 ( 0.122 0.122 -0.138) 0.221 61.835 ( -0.165 -0.165 -0.127) 0.265 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -0.000 0.000 11.570) 11.570 0.470 ( 0.000 -0.000 11.570) 11.570 0.933 ( 0.000 0.000 21.990) 21.990 0.985 ( 0.000 0.000 -11.675) 11.675 0.985 ( 0.000 0.000 -11.675) 11.675 1.728 ( 0.000 0.000 -16.410) 16.410 1.798 ( 0.000 0.000 2.805) 2.805 1.798 ( 0.000 0.000 4.989) 4.989 1.798 ( 0.000 0.000 4.989) 4.989 1.856 ( 0.000 0.000 0.226) 0.226 2.399 ( 0.000 0.000 0.669) 0.669 2.399 ( -0.000 0.000 0.669) 0.669 2.723 ( -0.000 -0.000 -0.403) 0.403 2.723 ( 0.000 0.000 -0.403) 0.403 2.921 ( -0.000 -0.000 -1.108) 1.108 2.921 ( 0.000 0.000 -1.108) 1.108 3.073 ( 0.000 0.000 5.315) 5.315 3.239 ( 0.000 0.000 -2.691) 2.691 12.565 ( 0.000 0.000 0.139) 0.139 12.565 ( -0.000 -0.000 0.139) 0.139 12.817 ( 0.000 0.000 -0.025) 0.025 12.817 ( -0.000 0.000 -0.025) 0.025 12.901 ( 0.000 0.000 8.151) 8.151 13.269 ( -0.000 -0.000 -8.345) 8.345 23.660 ( 0.000 0.000 0.070) 0.070 23.660 ( 0.000 0.000 0.070) 0.070 24.552 ( 0.000 -0.000 -0.019) 0.019 24.552 ( 0.000 0.000 -0.019) 0.019 24.708 ( 0.000 0.000 0.656) 0.656 24.736 ( 0.000 0.000 -0.577) 0.577 25.175 ( 0.000 0.000 -0.022) 0.022 25.175 ( -0.000 0.000 -0.022) 0.022 25.399 ( 0.000 0.000 -0.052) 0.052 25.399 ( -0.000 -0.000 -0.052) 0.052 50.762 ( 0.000 0.000 -0.008) 0.008 50.762 ( -0.000 -0.000 -0.008) 0.008 51.827 ( 0.000 0.000 15.313) 15.313 52.396 ( 0.000 0.000 -10.207) 10.207 61.647 ( 0.000 0.000 0.290) 0.290 61.660 ( 0.000 0.000 -0.311) 0.311 61.808 ( -0.000 -0.000 0.482) 0.482 61.837 ( 0.000 0.000 -0.854) 0.854 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 5.903 0.000 10.121) 11.716 0.572 ( 7.570 0.000 11.126) 13.457 0.983 ( 3.116 0.000 -5.327) 6.172 1.055 ( 9.610 0.000 12.575) 15.827 1.062 ( 6.883 0.000 -11.856) 13.709 1.731 ( 0.231 0.000 -9.739) 9.742 1.796 ( -0.962 0.000 3.287) 3.425 1.797 ( 1.645 0.000 -1.404) 2.162 1.873 ( 6.036 0.000 3.590) 7.023 1.892 ( 4.168 0.000 2.117) 4.674 2.399 ( 0.047 0.000 1.305) 1.305 2.426 ( 2.483 0.000 0.426) 2.519 2.700 ( -2.517 0.000 1.316) 2.840 2.718 ( -0.625 0.000 -0.611) 0.874 2.885 ( -2.992 0.000 0.213) 2.999 2.907 ( -1.445 0.000 -1.039) 1.779 3.030 ( -4.246 0.000 5.030) 6.583 3.242 ( -0.355 0.000 -6.404) 6.414 12.568 ( 0.285 0.000 0.147) 0.321 12.568 ( 0.307 0.000 0.136) 0.335 12.800 ( -1.521 0.000 1.986) 2.501 12.841 ( 2.226 0.000 -0.407) 2.263 12.944 ( 4.162 0.000 5.836) 7.168 13.249 ( -1.846 0.000 -7.284) 7.515 23.662 ( 0.203 0.000 0.091) 0.222 23.662 ( 0.203 0.000 0.091) 0.223 24.552 ( 0.043 0.000 -0.014) 0.045 24.553 ( 0.065 0.000 -0.029) 0.071 24.707 ( -0.144 0.000 0.573) 0.591 24.728 ( -0.685 0.000 -0.255) 0.731 25.176 ( 0.105 0.000 -0.013) 0.106 25.177 ( 0.229 0.000 -0.131) 0.264 25.400 ( 0.134 0.000 -0.021) 0.136 25.404 ( 0.432 0.000 -0.295) 0.523 50.714 ( -4.715 0.000 -1.052) 4.831 50.726 ( -3.732 0.000 -1.635) 4.074 51.825 ( -0.132 0.000 15.405) 15.406 52.305 ( -8.018 0.000 -3.784) 8.866 61.631 ( -1.183 0.000 0.472) 1.274 61.654 ( -0.572 0.000 -0.422) 0.711 61.797 ( -0.618 0.000 0.651) 0.897 61.834 ( -0.289 0.000 -0.921) 0.965 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 7.765 0.000 7.055) 10.491 0.698 ( 5.771 0.000 10.258) 11.770 1.033 ( 2.134 0.000 -9.956) 10.182 1.185 ( 4.250 0.000 -12.611) 13.308 1.342 ( 18.382 0.000 13.157) 22.605 1.736 ( 0.751 0.000 0.186) 0.774 1.779 ( -0.238 0.000 2.197) 2.209 1.884 ( 7.532 0.000 -7.043) 10.312 1.988 ( 5.247 0.000 2.682) 5.892 2.003 ( 6.628 0.000 2.341) 7.030 2.404 ( 0.628 0.000 2.983) 3.048 2.470 ( 1.197 0.000 1.361) 1.812 2.629 ( -4.160 0.000 3.398) 5.371 2.689 ( -2.786 0.000 -1.197) 3.032 2.832 ( -2.408 0.000 -0.391) 2.440 2.873 ( -1.682 0.000 -1.409) 2.195 2.921 ( -6.719 0.000 4.663) 8.179 3.205 ( -3.632 0.000 -9.506) 10.177 12.575 ( 0.423 0.000 0.164) 0.454 12.575 ( 0.431 0.000 0.138) 0.452 12.768 ( -1.593 0.000 2.384) 2.868 12.881 ( 1.133 0.000 -2.237) 2.507 13.045 ( 5.981 0.000 4.518) 7.495 13.216 ( -0.974 0.000 -3.575) 3.706 23.667 ( 0.293 0.000 0.151) 0.329 23.667 ( 0.305 0.000 0.142) 0.337 24.553 ( 0.054 0.000 -0.005) 0.054 24.554 ( 0.058 0.000 -0.029) 0.064 24.704 ( -0.171 0.000 0.391) 0.427 24.715 ( -0.570 0.000 -0.013) 0.570 25.178 ( 0.148 0.000 -0.004) 0.148 25.181 ( 0.161 0.000 -0.181) 0.242 25.404 ( 0.208 0.000 0.032) 0.210 25.412 ( 0.290 0.000 -0.444) 0.531 50.600 ( -6.585 0.000 -3.888) 7.647 50.627 ( -6.129 0.000 -5.258) 8.076 51.824 ( -0.002 0.000 15.058) 15.058 52.141 ( -8.213 0.000 3.971) 9.123 61.619 ( 0.122 0.000 0.062) 0.137 61.644 ( -0.352 0.000 -0.486) 0.600 61.794 ( 0.270 0.000 0.431) 0.508 61.829 ( -0.145 0.000 -0.884) 0.896 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 6.271 0.000 5.386) 8.266 0.815 ( 7.077 0.000 3.628) 7.953 1.057 ( 0.226 0.000 -6.368) 6.372 1.196 ( -2.813 0.000 -10.754) 11.116 1.701 ( 17.299 0.000 10.912) 20.453 1.769 ( 2.489 0.000 1.453) 2.882 1.797 ( 2.562 0.000 0.172) 2.568 2.063 ( 9.710 0.000 -3.641) 10.370 2.085 ( 4.839 0.000 1.808) 5.165 2.102 ( 3.386 0.000 1.136) 3.572 2.428 ( 1.976 0.000 3.725) 4.217 2.430 ( -4.790 0.000 4.512) 6.580 2.588 ( -0.292 0.000 1.100) 1.138 2.602 ( -6.015 0.000 -1.262) 6.146 2.783 ( -6.778 0.000 2.167) 7.116 2.787 ( -2.483 0.000 -1.078) 2.707 2.864 ( 0.592 0.000 -1.155) 1.298 3.106 ( -6.323 0.000 -9.506) 11.417 12.583 ( 0.366 0.000 0.179) 0.407 12.583 ( 0.355 0.000 0.154) 0.387 12.747 ( -0.395 0.000 0.931) 1.012 12.866 ( -2.532 0.000 -4.295) 4.986 13.157 ( 5.269 0.000 4.322) 6.815 13.225 ( 1.607 0.000 1.185) 1.997 23.672 ( 0.257 0.000 0.216) 0.336 23.672 ( 0.258 0.000 0.201) 0.327 24.554 ( 0.039 0.000 -0.003) 0.039 24.555 ( 0.027 0.000 -0.019) 0.032 24.701 ( -0.093 0.000 0.212) 0.232 24.707 ( -0.327 0.000 0.005) 0.327 25.181 ( 0.128 0.000 -0.016) 0.129 25.184 ( 0.061 0.000 -0.141) 0.153 25.408 ( 0.216 0.000 0.040) 0.219 25.415 ( 0.058 0.000 -0.335) 0.340 50.481 ( -5.315 0.000 -7.229) 8.972 50.508 ( -5.822 0.000 -8.595) 10.381 51.828 ( 0.610 0.000 13.682) 13.695 52.003 ( -6.125 0.000 7.676) 9.820 61.632 ( 0.890 0.000 -0.261) 0.927 61.643 ( 0.202 0.000 -0.262) 0.330 61.805 ( 0.750 0.000 0.157) 0.766 61.828 ( 0.003 0.000 -0.610) 0.610 ======================= Grid point 166 (35/60) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 4.507 0.000 -0.356) 4.521 0.932 ( 5.351 0.000 -1.450) 5.544 1.044 ( -0.788 0.000 -1.791) 1.956 1.105 ( -5.775 0.000 -5.231) 7.792 1.814 ( 1.626 0.000 0.544) 1.715 1.817 ( 1.233 0.000 1.115) 1.662 2.016 ( 12.030 0.000 7.138) 13.988 2.131 ( -0.619 0.000 2.555) 2.629 2.168 ( 3.137 0.000 1.078) 3.317 2.186 ( 1.770 0.000 2.679) 3.210 2.360 ( -0.394 0.000 3.064) 3.089 2.444 ( -5.441 0.000 -1.265) 5.586 2.512 ( 2.174 0.000 3.276) 3.932 2.573 ( -1.910 0.000 1.566) 2.470 2.696 ( -1.239 0.000 -1.478) 1.929 2.729 ( -3.385 0.000 -2.332) 4.110 2.898 ( 2.992 0.000 -3.525) 4.623 2.983 ( -5.833 0.000 -7.193) 9.261 12.588 ( 0.150 0.000 0.183) 0.237 12.588 ( 0.129 0.000 0.173) 0.216 12.758 ( 1.575 0.000 -1.305) 2.046 12.805 ( -3.182 0.000 -3.491) 4.724 13.235 ( 2.546 0.000 4.169) 4.885 13.252 ( 0.611 0.000 3.435) 3.489 23.676 ( 0.109 0.000 0.252) 0.274 23.676 ( 0.093 0.000 0.244) 0.261 24.555 ( 0.019 0.000 -0.006) 0.020 24.555 ( 0.001 0.000 -0.011) 0.012 24.700 ( 0.024 0.000 0.084) 0.088 24.702 ( -0.156 0.000 0.017) 0.157 25.183 ( 0.077 0.000 -0.047) 0.091 25.184 ( -0.015 0.000 -0.090) 0.091 25.412 ( 0.177 0.000 -0.028) 0.179 25.415 ( -0.092 0.000 -0.165) 0.189 50.411 ( -1.671 0.000 -9.637) 9.781 50.422 ( -2.731 0.000 -10.195) 10.555 51.852 ( 1.931 0.000 11.722) 11.880 51.907 ( -3.886 0.000 9.773) 10.517 61.645 ( 0.436 0.000 -0.144) 0.459 61.647 ( 0.174 0.000 -0.070) 0.187 61.819 ( 0.639 0.000 -0.024) 0.639 61.827 ( -0.203 0.000 -0.261) 0.330 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 5.193 5.193 9.879) 12.310 0.641 ( 7.545 7.545 9.808) 14.493 1.053 ( 4.070 4.070 -9.974) 11.516 1.093 ( 5.173 5.173 -10.962) 13.179 1.133 ( 8.644 8.644 14.405) 18.893 1.753 ( 1.700 1.700 -11.429) 11.679 1.760 ( -0.596 -0.596 2.852) 2.974 1.802 ( -0.779 -0.779 1.862) 2.163 1.899 ( 1.869 1.869 2.626) 3.726 1.971 ( 7.548 7.548 3.676) 11.289 2.364 ( -1.742 -1.742 0.781) 2.584 2.475 ( 3.128 3.128 1.372) 4.631 2.683 ( -2.242 -2.242 -1.055) 3.341 2.692 ( -2.319 -2.319 3.830) 5.042 2.870 ( -1.731 -1.731 -1.215) 2.732 2.883 ( -1.732 -1.732 -0.611) 2.524 2.994 ( -3.408 -3.408 4.554) 6.631 3.251 ( 0.223 0.223 -8.242) 8.248 12.570 ( 0.277 0.277 0.140) 0.415 12.571 ( 0.321 0.321 0.144) 0.476 12.777 ( -1.484 -1.484 1.610) 2.645 12.890 ( 3.526 3.526 0.362) 5.000 12.959 ( 1.957 1.957 4.566) 5.339 13.229 ( -1.847 -1.847 -6.086) 6.623 23.663 ( 0.164 0.164 0.094) 0.250 23.664 ( 0.219 0.219 0.125) 0.334 24.550 ( -0.082 -0.082 -0.011) 0.117 24.556 ( 0.184 0.184 -0.032) 0.263 24.706 ( -0.118 -0.118 0.504) 0.531 24.722 ( -0.472 -0.472 -0.108) 0.676 25.176 ( 0.052 0.052 -0.021) 0.076 25.180 ( 0.181 0.181 -0.148) 0.295 25.400 ( 0.042 0.042 -0.037) 0.071 25.410 ( 0.407 0.407 -0.370) 0.684 50.611 ( -5.731 -5.731 -4.143) 9.102 50.793 ( 1.483 1.483 -0.245) 2.112 51.731 ( -7.386 -7.386 12.839) 16.551 52.278 ( -3.332 -3.332 2.293) 5.241 61.617 ( -0.712 -0.712 0.219) 1.030 61.660 ( 0.101 0.101 -0.526) 0.545 61.792 ( -0.280 -0.280 0.480) 0.622 61.834 ( 0.020 0.020 -0.876) 0.876 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 6.506 4.368 7.862) 11.101 0.786 ( 7.045 8.883 8.563) 14.208 1.097 ( 1.575 5.149 -9.850) 11.226 1.217 ( 5.205 3.890 -11.403) 13.125 1.392 ( 16.726 5.451 11.380) 20.951 1.743 ( -0.393 0.779 0.863) 1.227 1.768 ( -0.071 -0.555 1.261) 1.380 1.861 ( 6.790 -2.109 -5.371) 8.911 1.958 ( 4.135 -0.483 2.651) 4.936 2.116 ( 6.298 8.124 3.129) 10.745 2.347 ( 0.310 -3.978 1.838) 4.393 2.513 ( -0.563 1.803 3.863) 4.300 2.616 ( -2.961 -1.235 1.138) 3.404 2.644 ( -2.884 -3.244 1.590) 4.623 2.818 ( -4.058 -2.170 -2.608) 5.290 2.851 ( -1.475 -2.143 -0.338) 2.623 2.921 ( -3.525 0.657 2.611) 4.436 3.228 ( -2.831 1.532 -9.487) 10.019 12.577 ( 0.425 0.269 0.146) 0.523 12.579 ( 0.432 0.336 0.148) 0.567 12.748 ( -1.500 -1.720 1.583) 2.777 12.925 ( -0.529 3.820 -1.310) 4.073 13.037 ( 5.711 -0.900 2.802) 6.424 13.200 ( -0.378 -1.147 -1.853) 2.212 23.667 ( 0.284 0.128 0.131) 0.338 23.669 ( 0.287 0.207 0.182) 0.398 24.549 ( 0.035 -0.149 -0.005) 0.153 24.559 ( 0.079 0.250 -0.028) 0.263 24.703 ( -0.138 -0.059 0.348) 0.379 24.713 ( -0.435 -0.173 0.016) 0.469 25.178 ( 0.126 -0.025 -0.017) 0.130 25.183 ( 0.105 0.099 -0.139) 0.200 25.402 ( 0.217 -0.038 -0.020) 0.221 25.417 ( 0.227 0.349 -0.399) 0.577 50.507 ( -4.887 -4.448 -7.097) 9.697 50.753 ( -5.528 7.452 -1.948) 9.481 51.632 ( -1.819 -15.224 10.845) 18.780 52.173 ( -7.214 -0.019 8.447) 11.109 61.617 ( 0.659 0.140 -0.276) 0.728 61.656 ( -0.283 0.804 -0.619) 1.054 61.793 ( 0.377 -0.000 0.211) 0.432 61.834 ( -0.059 0.386 -0.754) 0.849 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 6.673 4.303 4.872) 9.315 0.915 ( 6.403 9.165 4.532) 12.064 1.113 ( -0.079 4.633 -6.318) 7.835 1.251 ( -1.675 6.132 -9.617) 11.528 1.713 ( 13.504 1.243 7.436) 15.466 1.759 ( 2.600 -0.694 2.514) 3.683 1.792 ( 4.091 -0.295 0.834) 4.186 2.006 ( 6.519 -3.581 -0.942) 7.497 2.056 ( 6.228 -1.996 0.899) 6.602 2.181 ( 0.826 3.811 1.544) 4.194 2.367 ( -0.738 -3.434 4.813) 5.958 2.465 ( -0.651 1.174 3.531) 3.778 2.548 ( -5.196 -4.283 0.323) 6.741 2.620 ( -0.063 2.669 0.697) 2.759 2.730 ( -4.130 -2.222 -1.833) 5.035 2.803 ( -3.938 -1.728 0.094) 4.301 2.892 ( 0.806 3.426 -1.726) 3.920 3.144 ( -5.575 2.906 -8.593) 10.647 12.585 ( 0.379 0.274 0.157) 0.493 12.587 ( 0.346 0.334 0.156) 0.505 12.727 ( -0.401 -1.931 0.549) 2.047 12.875 ( -4.055 0.362 -3.799) 5.568 13.149 ( 5.381 -0.600 3.085) 6.232 13.221 ( 1.969 -0.064 2.203) 2.956 23.673 ( 0.267 0.113 0.188) 0.346 23.675 ( 0.229 0.177 0.231) 0.370 24.551 ( 0.126 -0.116 -0.003) 0.171 24.559 ( -0.054 0.228 -0.020) 0.235 24.701 ( -0.066 -0.001 0.195) 0.206 24.706 ( -0.274 -0.014 0.028) 0.275 25.180 ( 0.127 -0.063 -0.021) 0.143 25.184 ( 0.016 0.025 -0.098) 0.103 25.407 ( 0.276 -0.007 -0.016) 0.277 25.419 ( -0.009 0.278 -0.290) 0.402 50.432 ( -2.628 -1.696 -9.102) 9.624 50.613 ( -7.970 7.463 -5.414) 12.187 51.654 ( 3.366 -14.271 10.328) 17.935 52.020 ( -8.287 -1.361 10.358) 13.335 61.635 ( 1.048 0.464 -0.332) 1.193 61.653 ( 0.017 0.861 -0.428) 0.962 61.805 ( 0.793 0.088 0.045) 0.799 61.832 ( -0.106 0.365 -0.528) 0.650 ======================= Grid point 175 (39/60) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 5.416 4.406 0.475) 6.998 1.019 ( 2.852 7.510 -1.402) 8.155 1.102 ( 0.363 5.561 -1.134) 5.687 1.177 ( -5.220 7.663 -4.296) 10.219 1.795 ( 1.838 -1.804 0.182) 2.582 1.803 ( 0.977 -1.315 0.736) 1.796 2.008 ( 10.020 -0.911 5.805) 11.616 2.085 ( 1.374 -3.496 1.756) 4.147 2.153 ( 2.755 -2.569 2.485) 4.513 2.182 ( -0.476 -0.588 2.758) 2.860 2.324 ( -0.027 -3.447 4.614) 5.760 2.414 ( -7.081 -3.231 1.005) 7.848 2.536 ( 4.693 3.014 1.302) 5.727 2.606 ( -1.620 2.979 0.405) 3.415 2.682 ( -0.625 -0.164 -1.950) 2.055 2.719 ( -4.066 -0.962 -2.796) 5.027 2.937 ( 3.702 3.452 -3.674) 6.254 3.030 ( -5.810 3.706 -6.327) 9.355 12.591 ( 0.165 0.296 0.166) 0.377 12.591 ( 0.117 0.318 0.165) 0.377 12.739 ( 1.767 -1.956 -1.237) 2.912 12.795 ( -3.847 -1.371 -3.072) 5.110 13.229 ( 2.722 -0.325 3.462) 4.416 13.250 ( 0.495 -0.046 3.394) 3.430 23.677 ( 0.129 0.120 0.235) 0.293 23.677 ( 0.066 0.144 0.251) 0.297 24.554 ( 0.169 -0.005 -0.007) 0.169 24.557 ( -0.146 0.129 -0.013) 0.195 24.701 ( 0.038 0.038 0.091) 0.106 24.702 ( -0.146 0.042 0.039) 0.157 25.182 ( 0.094 -0.064 -0.036) 0.119 25.184 ( -0.047 -0.032 -0.062) 0.084 25.412 ( 0.257 0.085 -0.059) 0.277 25.417 ( -0.171 0.189 -0.157) 0.300 50.416 ( 1.152 1.611 -9.615) 9.817 50.479 ( -5.409 4.819 -8.340) 11.047 51.743 ( 5.668 -9.724 10.286) 15.247 51.868 ( -7.318 -5.062 10.455) 13.729 61.651 ( 0.501 0.495 -0.151) 0.720 61.655 ( 0.025 0.657 -0.178) 0.681 61.820 ( 0.668 0.105 -0.063) 0.679 61.829 ( -0.298 0.187 -0.252) 0.433 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 6.542 6.542 6.679) 11.411 0.968 ( 8.868 8.868 8.093) 14.926 1.170 ( 2.342 2.342 -9.348) 9.917 1.335 ( 6.775 6.775 -9.263) 13.327 1.558 ( 11.429 11.429 7.412) 17.782 1.749 ( -0.226 -0.226 2.265) 2.287 1.770 ( -0.584 -0.584 0.738) 1.107 1.842 ( 2.269 2.269 -2.881) 4.313 1.969 ( 1.575 1.575 2.797) 3.576 2.270 ( -3.042 -3.042 0.952) 4.406 2.271 ( 5.629 5.629 5.469) 9.657 2.496 ( -2.269 -2.269 5.874) 6.693 2.548 ( -4.495 -4.495 -0.602) 6.385 2.650 ( 1.923 1.923 1.129) 2.944 2.754 ( -3.548 -3.548 -2.769) 5.731 2.809 ( -1.955 -1.955 -1.332) 3.069 2.937 ( 0.737 0.737 0.228) 1.067 3.236 ( -1.092 -1.092 -9.061) 9.192 12.584 ( 0.414 0.414 0.138) 0.602 12.587 ( 0.441 0.441 0.144) 0.640 12.710 ( -2.054 -2.054 1.044) 3.087 12.950 ( -3.524 -3.524 -2.261) 5.473 13.056 ( 4.622 4.622 0.936) 6.604 13.197 ( 1.153 1.153 1.769) 2.406 23.671 ( 0.251 0.251 0.144) 0.383 23.674 ( 0.259 0.259 0.223) 0.429 24.548 ( 0.027 0.027 0.000) 0.039 24.562 ( 0.099 0.099 -0.029) 0.143 24.702 ( -0.058 -0.058 0.254) 0.267 24.709 ( -0.197 -0.197 0.055) 0.283 25.178 ( 0.047 0.047 -0.005) 0.066 25.184 ( 0.024 0.024 -0.087) 0.094 25.404 ( 0.191 0.191 -0.033) 0.272 25.422 ( 0.190 0.190 -0.355) 0.445 50.442 ( -2.201 -2.201 -8.671) 9.213 50.863 ( 1.938 1.938 -0.588) 2.803 51.371 ( -8.985 -8.985 7.691) 14.854 52.100 ( -7.200 -7.200 11.081) 15.049 61.628 ( 0.958 0.958 -0.445) 1.426 61.666 ( 0.220 0.220 -0.846) 0.901 61.797 ( 0.464 0.464 0.005) 0.656 61.840 ( 0.131 0.131 -0.625) 0.652 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 6.964 7.034 4.620) 10.923 1.114 ( 6.262 10.341 5.305) 13.202 1.199 ( 0.971 4.157 -5.537) 6.992 1.416 ( 0.765 9.639 -7.485) 12.228 1.727 ( 0.766 0.134 1.588) 1.768 1.761 ( 0.777 -0.019 1.253) 1.474 1.806 ( 10.585 2.568 3.991) 11.600 1.937 ( 5.769 -3.356 0.947) 6.741 2.018 ( 3.468 -1.376 2.335) 4.401 2.199 ( -3.298 -1.751 1.464) 4.011 2.291 ( -3.420 -4.576 8.024) 9.850 2.456 ( -4.954 -4.170 0.232) 6.479 2.521 ( 4.060 3.840 0.935) 5.666 2.654 ( -0.665 0.373 -2.498) 2.612 2.729 ( 0.400 2.644 0.714) 2.768 2.768 ( -2.583 -1.451 -2.080) 3.620 2.953 ( 1.274 2.516 -1.712) 3.299 3.184 ( -4.120 0.727 -7.739) 8.798 12.592 ( 0.383 0.393 0.134) 0.565 12.595 ( 0.338 0.443 0.140) 0.575 12.678 ( -0.972 -2.986 0.366) 3.162 12.847 ( -5.999 -3.693 -2.863) 7.604 13.158 ( 5.118 2.007 1.453) 5.686 13.233 ( 2.074 1.395 2.777) 3.736 23.676 ( 0.252 0.220 0.178) 0.379 23.679 ( 0.197 0.228 0.246) 0.389 24.550 ( 0.179 0.040 -0.001) 0.183 24.562 ( -0.088 0.107 -0.025) 0.141 24.701 ( -0.003 0.023 0.167) 0.168 24.706 ( -0.157 -0.026 0.074) 0.176 25.179 ( 0.083 -0.033 0.006) 0.090 25.184 ( -0.047 -0.041 -0.041) 0.075 25.409 ( 0.317 0.185 -0.052) 0.371 25.423 ( -0.044 0.195 -0.264) 0.331 50.427 ( 0.767 1.210 -8.830) 8.946 50.778 ( -9.014 9.376 -2.263) 13.201 51.355 ( 5.788 -15.704 7.227) 18.230 51.923 ( -10.592 -8.357 11.120) 17.484 61.647 ( 0.888 0.682 -0.228) 1.142 61.668 ( 0.026 0.536 -0.712) 0.891 61.809 ( 0.734 0.362 -0.061) 0.821 61.839 ( -0.209 0.198 -0.453) 0.537 ======================= Grid point 184 (42/60) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 5.361 7.156 1.633) 9.090 1.160 ( -1.839 6.885 -2.018) 7.407 1.259 ( 5.667 9.851 2.128) 11.562 1.368 ( -4.917 10.918 -2.366) 12.205 1.753 ( 1.817 -2.292 0.021) 2.925 1.772 ( 0.059 -1.866 0.091) 1.869 1.969 ( 5.056 -3.873 3.053) 7.063 2.011 ( 0.869 -4.082 1.629) 4.480 2.089 ( 3.427 -3.444 2.857) 5.636 2.147 ( -2.548 -2.893 1.939) 4.316 2.254 ( 2.000 -2.814 6.797) 7.623 2.350 ( -6.015 -2.751 2.565) 7.094 2.591 ( 3.727 1.460 -4.424) 5.966 2.667 ( -1.650 2.940 -1.789) 3.816 2.703 ( 0.038 1.867 -0.853) 2.053 2.737 ( -1.242 3.948 1.065) 4.274 3.000 ( 3.742 2.597 -3.719) 5.880 3.090 ( -5.229 2.021 -5.830) 8.088 12.598 ( 0.192 0.402 0.129) 0.464 12.599 ( 0.096 0.431 0.136) 0.462 12.682 ( 1.626 -3.807 -0.734) 4.205 12.742 ( -4.528 -4.073 -1.983) 6.405 13.236 ( 2.737 1.221 2.052) 3.632 13.259 ( 0.250 1.128 2.543) 2.793 23.680 ( 0.134 0.203 0.217) 0.326 23.681 ( 0.043 0.206 0.243) 0.322 24.555 ( 0.253 0.068 -0.007) 0.262 24.559 ( -0.222 0.095 -0.017) 0.242 24.702 ( 0.062 0.067 0.114) 0.146 24.703 ( -0.114 0.056 0.088) 0.154 25.181 ( 0.092 -0.078 0.005) 0.120 25.183 ( -0.082 -0.078 -0.010) 0.114 25.415 ( 0.322 0.198 -0.094) 0.389 25.421 ( -0.226 0.204 -0.168) 0.348 50.477 ( 4.523 4.724 -7.651) 10.065 50.601 ( -8.281 7.749 -5.275) 12.508 51.514 ( 9.720 -13.439 8.425) 18.603 51.713 ( -10.866 -10.567 9.928) 18.119 61.661 ( 0.498 0.427 -0.142) 0.671 61.667 ( -0.165 0.480 -0.333) 0.607 61.823 ( 0.626 0.198 -0.105) 0.664 61.833 ( -0.404 0.152 -0.241) 0.494 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 7.657 7.657 3.947) 11.525 1.267 ( 3.052 3.052 -4.194) 6.019 1.292 ( 7.704 7.704 6.392) 12.633 1.565 ( 4.588 4.588 -6.398) 9.112 1.736 ( -0.217 -0.217 1.922) 1.946 1.751 ( -0.882 -0.882 0.260) 1.274 1.806 ( -1.305 -1.305 4.234) 4.618 1.941 ( 2.370 2.370 0.688) 3.421 2.012 ( 0.680 0.680 2.162) 2.366 2.145 ( -3.237 -3.237 0.906) 4.666 2.214 ( -2.129 -2.129 8.950) 9.443 2.381 ( -3.573 -3.573 0.688) 5.100 2.570 ( 1.251 1.251 -5.397) 5.679 2.702 ( 4.679 4.679 1.145) 6.715 2.740 ( -1.543 -1.543 -3.214) 3.885 2.789 ( 2.514 2.514 2.010) 4.085 2.989 ( 1.600 1.600 -2.500) 3.371 3.167 ( -2.436 -2.436 -6.733) 7.564 12.599 ( 0.250 0.250 0.146) 0.383 12.602 ( 0.339 0.339 0.121) 0.494 12.625 ( -2.125 -2.125 0.218) 3.013 12.749 ( -5.763 -5.763 -1.755) 8.338 13.216 ( 3.436 3.436 0.781) 4.922 13.267 ( 1.748 1.748 2.072) 3.226 23.681 ( 0.221 0.221 0.186) 0.364 23.683 ( 0.176 0.176 0.244) 0.348 24.552 ( 0.169 0.169 -0.003) 0.238 24.563 ( -0.060 -0.060 -0.024) 0.088 24.702 ( 0.054 0.054 0.152) 0.170 24.705 ( -0.043 -0.043 0.114) 0.129 25.179 ( 0.010 0.010 0.034) 0.037 25.183 ( -0.086 -0.086 0.008) 0.121 25.414 ( 0.294 0.294 -0.086) 0.425 25.425 ( 0.011 0.011 -0.225) 0.226 50.480 ( 4.378 4.378 -7.138) 9.449 50.928 ( 1.375 1.375 -0.532) 2.016 51.112 ( -4.394 -4.394 5.366) 8.211 51.722 ( -11.949 -11.949 10.220) 19.749 61.658 ( 0.445 0.445 -0.109) 0.638 61.673 ( 0.075 0.075 -0.617) 0.626 61.818 ( 0.481 0.481 -0.082) 0.685 61.839 ( -0.157 -0.157 -0.345) 0.410 ======================= Grid point 193 (44/60) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 5.167 8.414 2.435) 10.170 1.294 ( -0.459 6.969 -0.646) 7.014 1.430 ( 6.919 7.277 4.228) 10.896 1.556 ( -5.259 7.977 -0.647) 9.577 1.713 ( 0.473 -1.774 1.031) 2.105 1.734 ( -0.950 -2.039 0.041) 2.250 1.849 ( 3.707 -7.789 2.831) 9.079 1.922 ( -3.557 -5.627 1.088) 6.745 2.040 ( 2.050 -1.510 1.821) 3.131 2.087 ( -2.787 -2.777 1.251) 4.128 2.240 ( 3.746 1.068 4.671) 6.082 2.314 ( -3.595 -1.194 1.471) 4.064 2.614 ( 3.599 1.684 -5.686) 6.937 2.691 ( -3.689 0.831 -4.157) 5.619 2.786 ( 3.222 4.727 2.173) 6.120 2.816 ( 0.085 3.473 2.150) 4.085 3.030 ( 2.946 0.680 -3.841) 4.888 3.101 ( -4.015 -0.836 -5.395) 6.777 12.601 ( 0.434 -1.748 0.008) 1.801 12.606 ( 0.028 0.213 0.051) 0.221 12.610 ( 0.370 -1.569 -0.049) 1.613 12.651 ( -3.959 -4.860 -0.813) 6.321 13.271 ( 2.038 2.181 0.814) 3.094 13.288 ( 0.260 1.670 1.285) 2.122 23.684 ( 0.117 0.191 0.206) 0.304 23.685 ( 0.041 0.174 0.228) 0.290 24.556 ( 0.225 0.103 -0.010) 0.248 24.560 ( -0.187 0.015 -0.018) 0.188 24.703 ( 0.069 0.071 0.147) 0.177 24.704 ( -0.061 0.037 0.138) 0.155 25.180 ( 0.052 -0.055 0.046) 0.089 25.181 ( -0.085 -0.089 0.038) 0.129 25.419 ( 0.280 0.221 -0.127) 0.378 25.424 ( -0.166 0.116 -0.175) 0.267 50.596 ( 7.702 7.663 -4.552) 11.780 50.773 ( -10.505 10.076 -1.645) 14.649 51.248 ( 11.496 -13.820 6.034) 18.962 51.482 ( -12.613 -12.967 8.329) 19.915 61.666 ( 0.337 0.112 -0.151) 0.386 61.672 ( -0.247 0.011 -0.313) 0.398 61.827 ( 0.425 0.185 -0.100) 0.474 61.834 ( -0.332 -0.022 -0.193) 0.385 ======================= Grid point 202 (45/60) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 6.014 6.014 2.639) 8.906 1.409 ( 3.928 3.928 1.354) 5.717 1.540 ( 4.952 4.952 4.521) 8.335 1.653 ( 0.329 0.329 -1.682) 1.745 1.660 ( -4.503 -4.503 5.717) 8.559 1.691 ( -2.182 -2.182 0.106) 3.088 1.744 ( 0.443 0.443 1.489) 1.616 1.810 ( -5.249 -5.249 1.373) 7.550 2.029 ( 0.273 0.273 1.102) 1.168 2.047 ( -1.500 -1.500 0.818) 2.273 2.271 ( 1.643 1.643 1.288) 2.657 2.295 ( -0.959 -0.959 0.358) 1.403 2.661 ( 2.875 2.875 -4.849) 6.328 2.699 ( -0.561 -0.561 -4.374) 4.445 2.851 ( 1.868 1.868 2.335) 3.526 2.858 ( 0.963 0.963 2.248) 2.628 3.040 ( 0.818 0.818 -4.040) 4.202 3.069 ( -1.990 -1.990 -4.715) 5.491 12.556 ( -0.998 -0.998 0.056) 1.413 12.572 ( -2.613 -2.613 -0.208) 3.701 12.611 ( 0.121 0.121 0.093) 0.195 12.612 ( 0.074 0.074 0.106) 0.149 13.306 ( 1.204 1.204 0.258) 1.722 13.312 ( 0.591 0.591 0.434) 0.941 23.687 ( 0.087 0.087 0.204) 0.239 23.687 ( 0.058 0.058 0.213) 0.228 24.558 ( 0.101 0.101 -0.014) 0.143 24.560 ( -0.060 -0.060 -0.017) 0.087 24.704 ( 0.045 0.045 0.170) 0.182 24.705 ( -0.003 -0.003 0.168) 0.168 25.179 ( -0.004 -0.004 0.069) 0.069 25.179 ( -0.055 -0.055 0.066) 0.102 25.423 ( 0.149 0.149 -0.153) 0.260 25.425 ( -0.020 -0.020 -0.170) 0.172 50.769 ( 10.254 10.254 -1.110) 14.543 50.964 ( 0.459 0.459 -0.241) 0.693 51.014 ( -1.054 -1.054 5.272) 5.479 51.230 ( -12.982 -12.982 5.920) 19.290 61.667 ( 0.072 0.072 -0.168) 0.197 61.669 ( -0.173 -0.173 -0.216) 0.327 61.830 ( 0.147 0.147 -0.092) 0.227 61.832 ( -0.119 -0.119 -0.125) 0.210 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 0.000) 0.000 0.655 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 -0.000) 0.000 0.799 ( -0.000 -0.000 -0.000) 0.000 1.358 ( 0.000 0.000 -19.847) 19.847 1.358 ( -0.000 -0.000 19.847) 19.847 1.844 ( 0.000 0.000 -1.517) 1.517 1.844 ( 0.000 0.000 1.517) 1.517 1.850 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 2.406 ( -0.000 -0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.908 ( -0.000 -0.000 0.000) 0.000 2.908 ( -0.000 -0.000 0.000) 0.000 3.170 ( -0.000 -0.000 -4.157) 4.157 3.170 ( 0.000 0.000 4.157) 4.157 12.566 ( -0.000 -0.000 0.000) 0.000 12.566 ( 0.000 0.000 0.000) 0.000 12.817 ( 0.000 0.000 0.000) 0.000 12.817 ( 0.000 0.000 0.000) 0.000 13.084 ( -0.000 -0.000 -9.537) 9.537 13.084 ( 0.000 0.000 9.537) 9.537 23.660 ( 0.000 0.000 0.000) 0.000 23.660 ( 0.000 0.000 0.000) 0.000 24.552 ( 0.000 0.000 0.000) 0.000 24.552 ( -0.000 -0.000 0.000) 0.000 24.723 ( -0.000 -0.000 -0.710) 0.710 24.723 ( 0.000 0.000 0.710) 0.710 25.174 ( 0.000 0.000 0.000) 0.000 25.174 ( 0.000 0.000 0.000) 0.000 25.399 ( 0.000 0.000 0.000) 0.000 25.399 ( 0.000 0.000 0.000) 0.000 50.762 ( 0.000 0.000 0.000) 0.000 50.762 ( 0.000 0.000 0.000) 0.000 52.140 ( 0.000 0.000 -14.705) 14.705 52.140 ( -0.000 -0.000 14.705) 14.705 61.653 ( 0.000 0.000 -0.347) 0.347 61.653 ( -0.000 -0.000 0.347) 0.347 61.820 ( 0.000 0.000 -0.768) 0.768 61.820 ( 0.000 0.000 0.768) 0.768 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 6.228 0.000 -6.019) 8.661 0.734 ( 6.228 0.000 6.019) 8.661 0.837 ( 4.020 0.000 -6.591) 7.720 0.837 ( 4.020 0.000 6.591) 7.720 1.415 ( 6.260 0.000 -17.694) 18.768 1.415 ( 6.260 0.000 17.694) 18.768 1.820 ( -1.101 0.000 -0.261) 1.131 1.820 ( -1.101 0.000 0.261) 1.131 1.918 ( 5.217 0.000 -0.041) 5.217 1.918 ( 5.217 0.000 0.041) 5.217 2.422 ( 1.629 0.000 -0.288) 1.654 2.422 ( 1.629 0.000 0.288) 1.654 2.710 ( -1.087 0.000 -0.037) 1.088 2.710 ( -1.087 0.000 0.037) 1.088 2.891 ( -1.845 0.000 -0.432) 1.895 2.891 ( -1.845 0.000 0.432) 1.895 3.131 ( -3.769 0.000 -4.843) 6.136 3.131 ( -3.769 0.000 4.843) 6.136 12.569 ( 0.299 0.000 -0.002) 0.299 12.569 ( 0.299 0.000 0.002) 0.299 12.828 ( 0.753 0.000 -0.436) 0.870 12.828 ( 0.753 0.000 0.436) 0.870 13.090 ( 0.967 0.000 -7.928) 7.987 13.090 ( 0.967 0.000 7.928) 7.987 23.663 ( 0.226 0.000 -0.000) 0.226 23.663 ( 0.226 0.000 0.000) 0.226 24.552 ( 0.054 0.000 -0.000) 0.054 24.552 ( 0.054 0.000 0.000) 0.054 24.719 ( -0.348 0.000 -0.566) 0.664 24.719 ( -0.348 0.000 0.566) 0.664 25.176 ( 0.138 0.000 -0.017) 0.139 25.176 ( 0.138 0.000 0.017) 0.139 25.401 ( 0.220 0.000 -0.035) 0.222 25.401 ( 0.220 0.000 0.035) 0.222 50.706 ( -5.538 0.000 -0.017) 5.538 50.706 ( -5.538 0.000 0.017) 5.538 52.122 ( -1.746 0.000 -11.236) 11.371 52.122 ( -1.746 0.000 11.236) 11.371 61.643 ( -0.874 0.000 -0.421) 0.970 61.643 ( -0.874 0.000 0.421) 0.970 61.814 ( -0.455 0.000 -0.898) 1.007 61.814 ( -0.455 0.000 0.898) 1.007 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 4.207 0.000 -8.880) 9.826 0.836 ( 4.207 0.000 8.880) 9.826 0.931 ( 4.609 0.000 -12.098) 12.947 0.931 ( 4.609 0.000 12.098) 12.947 1.605 ( 12.994 0.000 -11.921) 17.633 1.605 ( 12.994 0.000 11.921) 17.633 1.808 ( 0.246 0.000 -0.726) 0.766 1.808 ( 0.246 0.000 0.726) 0.766 2.025 ( 5.298 0.000 -0.098) 5.299 2.025 ( 5.298 0.000 0.098) 5.299 2.462 ( 2.273 0.000 -1.128) 2.538 2.462 ( 2.273 0.000 1.128) 2.538 2.667 ( -3.562 0.000 -0.568) 3.607 2.667 ( -3.562 0.000 0.568) 3.607 2.843 ( -2.850 0.000 -0.877) 2.982 2.843 ( -2.850 0.000 0.877) 2.982 3.038 ( -5.604 0.000 -6.474) 8.563 3.038 ( -5.604 0.000 6.474) 8.563 12.577 ( 0.435 0.000 -0.007) 0.435 12.577 ( 0.435 0.000 0.007) 0.435 12.825 ( -1.246 0.000 -2.401) 2.705 12.825 ( -1.246 0.000 2.401) 2.705 13.135 ( 3.839 0.000 -3.969) 5.522 13.135 ( 3.839 0.000 3.969) 5.522 23.668 ( 0.337 0.000 -0.000) 0.337 23.668 ( 0.337 0.000 0.000) 0.337 24.553 ( 0.060 0.000 -0.001) 0.060 24.553 ( 0.060 0.000 0.001) 0.060 24.711 ( -0.393 0.000 -0.320) 0.506 24.711 ( -0.393 0.000 0.320) 0.506 25.179 ( 0.155 0.000 -0.048) 0.162 25.179 ( 0.155 0.000 0.048) 0.162 25.406 ( 0.256 0.000 -0.112) 0.280 25.406 ( 0.256 0.000 0.112) 0.280 50.568 ( -8.281 0.000 -0.077) 8.282 50.568 ( -8.281 0.000 0.077) 8.282 52.077 ( -2.764 0.000 -6.300) 6.880 52.077 ( -2.764 0.000 6.300) 6.880 61.630 ( -0.246 0.000 -0.588) 0.637 61.630 ( -0.246 0.000 0.588) 0.637 61.809 ( 0.023 0.000 -0.882) 0.882 61.809 ( 0.023 0.000 0.882) 0.882 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 2.234 0.000 -2.136) 3.091 0.898 ( 2.234 0.000 2.136) 3.091 0.999 ( 2.592 0.000 -6.262) 6.778 0.999 ( 2.592 0.000 6.262) 6.778 1.792 ( 2.714 0.000 -0.325) 2.734 1.792 ( 2.714 0.000 0.325) 2.734 1.919 ( 13.776 0.000 -9.617) 16.801 1.919 ( 13.776 0.000 9.617) 16.801 2.111 ( 3.675 0.000 -0.090) 3.676 2.111 ( 3.675 0.000 0.090) 3.676 2.481 ( -1.717 0.000 -0.000) 1.717 2.481 ( -1.717 0.000 0.000) 1.717 2.591 ( -2.646 0.000 -0.235) 2.656 2.591 ( -2.646 0.000 0.235) 2.656 2.784 ( -3.862 0.000 -0.217) 3.868 2.784 ( -3.862 0.000 0.217) 3.868 2.931 ( -4.821 0.000 -6.135) 7.803 2.931 ( -4.821 0.000 6.135) 7.803 12.585 ( 0.370 0.000 -0.007) 0.370 12.585 ( 0.370 0.000 0.007) 0.370 12.789 ( -2.134 0.000 -2.745) 3.476 12.789 ( -2.134 0.000 2.745) 3.476 13.220 ( 4.378 0.000 -1.444) 4.610 13.220 ( 4.378 0.000 1.444) 4.610 23.675 ( 0.290 0.000 -0.002) 0.290 23.675 ( 0.290 0.000 0.002) 0.290 24.554 ( 0.035 0.000 -0.001) 0.035 24.554 ( 0.035 0.000 0.001) 0.035 24.705 ( -0.253 0.000 -0.150) 0.294 24.705 ( -0.253 0.000 0.150) 0.294 25.181 ( 0.101 0.000 -0.044) 0.111 25.181 ( 0.101 0.000 0.044) 0.111 25.410 ( 0.171 0.000 -0.116) 0.207 25.410 ( 0.171 0.000 0.116) 0.207 50.413 ( -7.142 0.000 -0.101) 7.143 50.413 ( -7.142 0.000 0.101) 7.143 52.025 ( -2.484 0.000 -3.027) 3.915 52.025 ( -2.484 0.000 3.027) 3.915 61.635 ( 0.585 0.000 -0.355) 0.684 61.635 ( 0.585 0.000 0.355) 0.684 61.814 ( 0.411 0.000 -0.628) 0.750 61.814 ( 0.411 0.000 0.628) 0.750 ======================= Grid point 251 (50/60) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.583 0.000 -0.136) 0.598 0.923 ( 0.583 0.000 0.136) 0.598 1.033 ( 0.937 0.000 -1.189) 1.514 1.033 ( 0.937 0.000 1.189) 1.514 1.824 ( 0.992 0.000 -0.168) 1.006 1.824 ( 0.992 0.000 0.168) 1.006 2.158 ( 7.118 0.000 -4.941) 8.665 2.158 ( 7.118 0.000 4.941) 8.665 2.171 ( 3.506 0.000 -0.270) 3.517 2.171 ( 3.506 0.000 0.270) 3.517 2.409 ( -3.241 0.000 -1.914) 3.764 2.409 ( -3.241 0.000 1.914) 3.764 2.584 ( 0.605 0.000 -1.922) 2.015 2.584 ( 0.605 0.000 1.922) 2.015 2.681 ( -5.461 0.000 -0.722) 5.508 2.681 ( -5.461 0.000 0.722) 5.508 2.878 ( -0.962 0.000 -1.746) 1.993 2.878 ( -0.962 0.000 1.746) 1.993 12.590 ( 0.143 0.000 -0.003) 0.143 12.590 ( 0.143 0.000 0.003) 0.143 12.757 ( -0.952 0.000 -1.109) 1.462 12.757 ( -0.952 0.000 1.109) 1.462 13.284 ( 1.831 0.000 -0.366) 1.867 13.284 ( 1.831 0.000 0.366) 1.867 23.679 ( 0.114 0.000 -0.001) 0.114 23.679 ( 0.114 0.000 0.001) 0.114 24.555 ( 0.010 0.000 -0.000) 0.010 24.555 ( 0.010 0.000 0.000) 0.010 24.702 ( -0.083 0.000 -0.044) 0.094 24.702 ( -0.083 0.000 0.044) 0.094 25.183 ( 0.034 0.000 -0.017) 0.038 25.183 ( 0.034 0.000 0.017) 0.038 25.412 ( 0.057 0.000 -0.047) 0.074 25.412 ( 0.057 0.000 0.047) 0.074 50.314 ( -2.794 0.000 -0.046) 2.794 50.314 ( -2.794 0.000 0.046) 2.794 51.990 ( -0.990 0.000 -0.892) 1.332 51.990 ( -0.990 0.000 0.892) 1.332 61.646 ( 0.358 0.000 -0.092) 0.370 61.646 ( 0.358 0.000 0.092) 0.370 61.822 ( 0.254 0.000 -0.229) 0.342 61.822 ( 0.254 0.000 0.229) 0.342 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 7.264 7.264 -0.000) 10.272 0.817 ( 6.178 6.178 -0.000) 8.737 0.833 ( 1.859 1.859 0.000) 2.630 0.908 ( 5.250 5.250 0.000) 7.425 1.444 ( 4.923 4.923 -0.000) 6.963 1.479 ( 5.620 5.620 0.000) 7.948 1.790 ( -0.900 -0.900 0.000) 1.273 1.821 ( -1.043 -1.043 -0.000) 1.476 1.928 ( 2.086 2.086 -0.000) 2.950 2.020 ( 7.670 7.670 0.000) 10.847 2.373 ( -1.662 -1.662 -0.000) 2.351 2.490 ( 3.715 3.715 -0.000) 5.254 2.670 ( -2.465 -2.465 0.000) 3.486 2.726 ( -0.159 -0.159 -0.000) 0.224 2.858 ( -3.166 -3.166 0.000) 4.477 2.877 ( -1.602 -1.602 -0.000) 2.266 3.070 ( -4.342 -4.342 0.000) 6.141 3.139 ( -0.882 -0.882 -0.000) 1.248 12.572 ( 0.277 0.277 -0.000) 0.392 12.573 ( 0.323 0.323 -0.000) 0.457 12.794 ( -1.222 -1.222 0.000) 1.728 12.894 ( 3.723 3.723 0.000) 5.265 13.047 ( -2.018 -2.018 0.000) 2.853 13.125 ( 2.016 2.016 -0.000) 2.851 23.664 ( 0.176 0.176 0.000) 0.249 23.666 ( 0.248 0.248 0.000) 0.351 24.550 ( -0.079 -0.079 0.000) 0.111 24.556 ( 0.183 0.183 -0.000) 0.258 24.715 ( -0.310 -0.310 0.000) 0.439 24.717 ( -0.232 -0.232 -0.000) 0.329 25.176 ( 0.053 0.053 -0.000) 0.075 25.179 ( 0.164 0.164 -0.000) 0.233 25.399 ( 0.049 0.049 0.000) 0.069 25.407 ( 0.340 0.340 0.000) 0.480 50.569 ( -7.401 -7.401 0.000) 10.466 50.790 ( 1.367 1.367 0.000) 1.933 51.893 ( -11.021 -11.021 0.000) 15.586 52.265 ( 3.121 3.121 -0.000) 4.414 61.623 ( -0.873 -0.873 0.000) 1.235 61.652 ( -0.019 -0.019 -0.000) 0.028 61.802 ( -0.545 -0.545 0.000) 0.771 61.821 ( 0.181 0.181 0.000) 0.256 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 2.752 4.081 -0.000) 4.922 0.930 ( 5.464 5.370 0.000) 7.661 0.979 ( 7.568 5.933 -0.000) 9.616 0.998 ( 3.072 7.334 0.000) 7.952 1.622 ( 13.207 2.547 -0.000) 13.451 1.631 ( 9.583 2.666 0.000) 9.947 1.784 ( 0.159 -0.938 0.000) 0.951 1.808 ( 0.564 -1.140 0.000) 1.272 1.986 ( 3.711 -0.394 0.000) 3.732 2.155 ( 4.972 8.792 0.000) 10.101 2.371 ( 1.931 -4.527 -0.000) 4.922 2.552 ( 2.064 4.166 -0.000) 4.649 2.613 ( -3.418 -3.232 0.000) 4.704 2.687 ( -4.117 -0.434 -0.000) 4.140 2.777 ( -4.704 -4.329 0.000) 6.393 2.846 ( -1.041 -2.008 -0.000) 2.262 2.973 ( -5.632 -2.095 0.000) 6.009 3.102 ( -2.887 2.364 -0.000) 3.731 12.579 ( 0.430 0.262 0.000) 0.504 12.581 ( 0.436 0.337 -0.000) 0.551 12.769 ( -1.489 -2.473 0.000) 2.887 12.906 ( -3.051 4.517 0.000) 5.451 13.071 ( 5.029 -3.736 0.000) 6.264 13.176 ( 3.318 1.879 -0.000) 3.813 23.669 ( 0.314 0.127 0.000) 0.339 23.671 ( 0.321 0.232 0.000) 0.396 24.549 ( 0.038 -0.145 0.000) 0.150 24.559 ( 0.082 0.247 -0.000) 0.260 24.709 ( -0.319 -0.180 0.000) 0.367 24.711 ( -0.307 -0.064 -0.000) 0.313 25.177 ( 0.128 -0.026 0.000) 0.131 25.181 ( 0.118 0.127 -0.000) 0.173 25.402 ( 0.229 -0.057 0.000) 0.236 25.412 ( 0.243 0.361 0.000) 0.436 50.434 ( -6.326 -5.678 0.000) 8.501 50.734 ( -7.079 8.681 0.000) 11.201 51.755 ( -2.842 -18.190 0.000) 18.411 52.245 ( -4.519 3.240 -0.000) 5.560 61.618 ( 0.441 -0.125 0.000) 0.458 61.648 ( -0.273 0.677 -0.000) 0.730 61.798 ( 0.226 -0.313 0.000) 0.386 61.823 ( 0.067 0.618 0.000) 0.621 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.970 4.605 -0.000) 5.480 1.017 ( 1.845 3.178 0.000) 3.675 1.033 ( 2.647 10.363 -0.000) 10.696 1.085 ( 3.409 7.653 0.000) 8.378 1.759 ( 2.796 -1.643 0.000) 3.243 1.795 ( 0.960 -0.892 -0.000) 1.310 1.905 ( 14.620 0.035 -0.000) 14.620 1.918 ( 10.748 -1.244 0.000) 10.819 2.063 ( 4.328 -1.552 0.000) 4.597 2.198 ( 0.525 4.058 -0.000) 4.091 2.423 ( 1.239 -1.980 0.000) 2.336 2.500 ( -5.709 -1.634 0.000) 5.938 2.588 ( -0.941 -0.563 0.000) 1.096 2.600 ( -3.007 0.008 -0.000) 3.007 2.705 ( -2.370 -1.573 0.000) 2.844 2.819 ( -4.799 -5.231 0.000) 7.099 2.874 ( -1.867 4.063 0.000) 4.472 3.032 ( -4.179 4.310 -0.000) 6.004 12.587 ( 0.385 0.260 0.000) 0.464 12.588 ( 0.352 0.328 -0.000) 0.481 12.740 ( -1.290 -2.672 0.000) 2.967 12.829 ( -4.243 1.276 -0.000) 4.430 13.182 ( 5.591 -1.859 0.000) 5.892 13.243 ( 3.252 0.898 -0.000) 3.374 23.675 ( 0.300 0.103 0.000) 0.317 23.677 ( 0.250 0.190 0.000) 0.314 24.551 ( 0.126 -0.113 0.000) 0.169 24.559 ( -0.050 0.224 0.000) 0.229 24.704 ( -0.179 -0.052 0.000) 0.186 24.706 ( -0.232 0.046 -0.000) 0.236 25.180 ( 0.122 -0.059 0.000) 0.135 25.183 ( 0.038 0.060 -0.000) 0.071 25.407 ( 0.267 -0.042 0.000) 0.271 25.415 ( 0.061 0.302 0.000) 0.308 50.338 ( -3.383 -2.025 0.000) 3.942 50.558 ( -9.865 9.128 0.000) 13.440 51.765 ( 3.036 -16.323 0.000) 16.603 52.122 ( -7.619 0.058 0.000) 7.619 61.635 ( 1.056 0.421 0.000) 1.137 61.647 ( 0.196 0.684 -0.000) 0.712 61.808 ( 0.681 -0.113 0.000) 0.691 61.825 ( 0.087 0.536 0.000) 0.543 ======================= Grid point 269 (54/60) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 2.247 5.707 0.000) 6.134 1.011 ( -1.189 6.315 0.000) 6.426 1.094 ( 2.361 7.672 0.000) 8.027 1.116 ( 0.079 7.991 0.000) 7.992 1.799 ( 1.572 -2.065 0.000) 2.595 1.811 ( 0.352 -1.503 0.000) 1.544 2.096 ( 5.369 -3.981 0.000) 6.684 2.100 ( 4.176 -3.672 -0.000) 5.561 2.172 ( 6.142 -1.053 0.000) 6.232 2.209 ( 0.845 -0.060 0.000) 0.848 2.391 ( -1.909 -1.214 0.000) 2.262 2.408 ( -3.019 -0.733 -0.000) 3.107 2.559 ( -0.086 -3.156 0.000) 3.158 2.602 ( 0.483 2.050 0.000) 2.106 2.672 ( -1.651 2.794 0.000) 3.245 2.680 ( -6.291 -1.223 0.000) 6.409 2.894 ( 2.343 3.213 0.000) 3.977 2.953 ( -3.768 4.298 0.000) 5.716 12.593 ( 0.168 0.279 0.000) 0.326 12.593 ( 0.120 0.307 0.000) 0.329 12.730 ( 0.403 -2.059 0.000) 2.098 12.760 ( -2.700 -0.744 0.000) 2.800 13.266 ( 2.813 -1.018 0.000) 2.992 13.285 ( 0.780 -0.170 0.000) 0.798 23.679 ( 0.148 0.110 0.000) 0.184 23.680 ( 0.068 0.143 0.000) 0.158 24.554 ( 0.165 -0.005 0.000) 0.165 24.557 ( -0.142 0.126 0.000) 0.190 24.702 ( -0.023 0.037 0.000) 0.043 24.703 ( -0.113 0.075 0.000) 0.135 25.182 ( 0.081 -0.048 0.000) 0.094 25.183 ( -0.028 -0.005 -0.000) 0.029 25.412 ( 0.214 0.060 0.000) 0.222 25.415 ( -0.102 0.190 0.000) 0.216 50.316 ( 1.348 2.236 0.000) 2.611 50.394 ( -6.624 6.176 0.000) 9.056 51.850 ( 5.586 -10.650 0.000) 12.026 51.975 ( -7.265 -4.867 0.000) 8.745 61.651 ( 0.448 0.519 0.000) 0.685 61.652 ( 0.220 0.516 -0.000) 0.561 61.820 ( 0.492 0.025 0.000) 0.493 61.825 ( -0.057 0.235 0.000) 0.242 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 4.431 4.431 -0.000) 6.267 1.022 ( 4.610 4.610 0.000) 6.520 1.135 ( 8.705 8.705 -0.000) 12.310 1.156 ( 7.095 7.095 0.000) 10.034 1.716 ( 5.703 5.703 -0.000) 8.066 1.728 ( 8.614 8.614 0.000) 12.182 1.774 ( -0.145 -0.145 0.000) 0.205 1.779 ( -0.984 -0.984 -0.000) 1.391 1.998 ( 1.445 1.445 0.000) 2.043 2.281 ( -3.020 -3.020 -0.000) 4.271 2.336 ( 7.148 7.148 0.000) 10.109 2.540 ( -4.027 -4.027 0.000) 5.695 2.591 ( -2.113 -2.113 -0.000) 2.989 2.643 ( -3.624 -3.624 0.000) 5.126 2.717 ( -0.041 -0.041 0.000) 0.058 2.794 ( -2.500 -2.500 -0.000) 3.535 2.949 ( -0.996 -0.996 0.000) 1.408 3.122 ( -0.398 -0.398 -0.000) 0.563 12.586 ( 0.414 0.414 -0.000) 0.585 12.588 ( 0.438 0.438 -0.000) 0.619 12.723 ( -2.345 -2.345 0.000) 3.317 12.923 ( -4.390 -4.390 -0.000) 6.208 13.066 ( 4.701 4.701 0.000) 6.649 13.217 ( 2.389 2.389 -0.000) 3.378 23.673 ( 0.266 0.266 0.000) 0.376 23.676 ( 0.279 0.279 0.000) 0.395 24.548 ( 0.029 0.029 0.000) 0.041 24.562 ( 0.100 0.100 0.000) 0.142 24.705 ( -0.154 -0.154 0.000) 0.217 24.709 ( -0.135 -0.135 -0.000) 0.190 25.178 ( 0.055 0.055 -0.000) 0.078 25.183 ( 0.053 0.053 -0.000) 0.074 25.404 ( 0.184 0.184 0.000) 0.261 25.418 ( 0.222 0.222 0.000) 0.314 50.353 ( -2.697 -2.697 0.000) 3.815 50.856 ( 1.884 1.884 0.000) 2.665 51.457 ( -10.115 -10.115 0.000) 14.305 52.210 ( -6.289 -6.289 0.000) 8.894 61.627 ( 0.966 0.966 0.000) 1.366 61.655 ( 0.152 0.152 -0.000) 0.214 61.799 ( 0.373 0.373 0.000) 0.528 61.831 ( 0.233 0.233 0.000) 0.329 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 4.375 6.552 -0.000) 7.879 1.102 ( 3.365 5.388 0.000) 6.352 1.252 ( 3.273 10.940 0.000) 11.419 1.269 ( 4.745 10.320 -0.000) 11.358 1.744 ( -0.182 0.253 0.000) 0.311 1.775 ( 0.177 -0.971 -0.000) 0.987 1.878 ( 8.224 -2.467 -0.000) 8.586 1.921 ( 9.625 1.599 0.000) 9.757 2.041 ( 3.281 -0.844 0.000) 3.387 2.214 ( -3.081 -2.178 -0.000) 3.773 2.406 ( -1.613 -1.379 0.000) 2.122 2.452 ( -4.731 -2.861 -0.000) 5.529 2.520 ( -3.329 -4.742 -0.000) 5.794 2.621 ( 2.882 3.473 0.000) 4.513 2.743 ( -3.544 -2.695 0.000) 4.452 2.748 ( 1.694 4.134 -0.000) 4.468 2.933 ( -0.288 1.955 0.000) 1.976 3.088 ( -2.956 1.363 -0.000) 3.256 12.594 ( 0.380 0.390 -0.000) 0.544 12.596 ( 0.337 0.431 -0.000) 0.547 12.684 ( -1.518 -3.138 0.000) 3.486 12.815 ( -5.757 -2.979 -0.000) 6.482 13.174 ( 5.474 1.364 0.000) 5.641 13.263 ( 2.143 1.250 0.000) 2.480 23.678 ( 0.275 0.219 0.000) 0.352 23.681 ( 0.203 0.232 0.000) 0.309 24.550 ( 0.177 0.040 0.000) 0.181 24.562 ( -0.085 0.106 0.000) 0.136 24.703 ( -0.056 -0.003 0.000) 0.056 24.707 ( -0.134 0.014 0.000) 0.135 25.179 ( 0.086 -0.014 0.000) 0.088 25.183 ( -0.025 -0.009 -0.000) 0.027 25.408 ( 0.301 0.166 0.000) 0.343 25.421 ( 0.009 0.210 0.000) 0.210 50.336 ( 1.037 1.784 0.000) 2.063 50.755 ( -10.492 10.926 0.000) 15.147 51.433 ( 6.037 -17.238 0.000) 18.264 52.037 ( -10.871 -8.314 0.000) 13.686 61.648 ( 1.032 0.851 0.000) 1.338 61.657 ( 0.152 0.354 -0.000) 0.386 61.810 ( 0.685 0.300 0.000) 0.748 61.833 ( -0.070 0.266 0.000) 0.275 ======================= Grid point 287 (57/60) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 2.842 7.781 -0.000) 8.284 1.138 ( 0.205 7.207 0.000) 7.210 1.299 ( 1.807 11.820 0.000) 11.958 1.316 ( 0.378 11.542 -0.000) 11.548 1.757 ( 1.283 -1.991 0.000) 2.369 1.775 ( -0.377 -2.033 0.000) 2.068 2.006 ( 4.087 -5.522 0.000) 6.870 2.029 ( 1.685 -4.089 0.000) 4.423 2.120 ( 3.592 -3.746 0.000) 5.190 2.169 ( -1.927 -3.489 0.000) 3.986 2.357 ( -1.185 -2.321 0.000) 2.606 2.382 ( -2.788 -2.064 -0.000) 3.469 2.511 ( 3.646 -0.910 -0.000) 3.758 2.628 ( -6.344 0.219 0.000) 6.347 2.712 ( 3.299 4.946 0.000) 5.946 2.757 ( -0.958 5.217 0.000) 5.304 2.954 ( 2.483 2.372 0.000) 3.434 3.018 ( -3.899 2.209 0.000) 4.482 12.599 ( 0.189 0.380 0.000) 0.425 12.600 ( 0.091 0.408 0.000) 0.418 12.675 ( 0.856 -3.519 0.000) 3.622 12.721 ( -3.801 -3.348 0.000) 5.065 13.258 ( 3.043 0.417 0.000) 3.071 13.287 ( 0.038 0.465 0.000) 0.467 23.683 ( 0.154 0.194 0.000) 0.248 23.684 ( 0.035 0.199 0.000) 0.202 24.554 ( 0.248 0.067 0.000) 0.257 24.559 ( -0.216 0.093 0.000) 0.236 24.703 ( 0.036 0.082 0.000) 0.090 24.704 ( -0.099 0.089 0.000) 0.133 25.181 ( 0.087 -0.051 0.000) 0.101 25.182 ( -0.069 -0.047 -0.000) 0.084 25.414 ( 0.288 0.177 0.000) 0.338 25.419 ( -0.176 0.196 0.000) 0.264 50.398 ( 5.512 6.175 0.000) 8.277 50.547 ( -9.842 9.635 0.000) 13.773 51.603 ( 10.453 -14.533 0.000) 17.901 51.817 ( -11.587 -11.078 0.000) 16.030 61.661 ( 0.208 0.351 0.000) 0.408 61.661 ( 0.279 0.502 -0.000) 0.574 61.822 ( 0.525 0.170 0.000) 0.552 61.830 ( -0.247 0.177 0.000) 0.304 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 6.465 6.465 -0.000) 9.142 1.210 ( 5.437 5.437 0.000) 7.689 1.420 ( 6.235 6.235 0.000) 8.817 1.438 ( 6.628 6.628 -0.000) 9.373 1.754 ( -0.315 -0.315 0.000) 0.445 1.756 ( -1.020 -1.020 0.000) 1.442 1.848 ( 0.328 0.328 -0.000) 0.464 1.951 ( 0.524 0.524 0.000) 0.741 2.035 ( 0.518 0.518 0.000) 0.733 2.155 ( -3.296 -3.296 0.000) 4.662 2.352 ( -3.228 -3.228 0.000) 4.565 2.391 ( -3.289 -3.289 0.000) 4.652 2.468 ( 0.308 0.308 -0.000) 0.436 2.701 ( -2.121 -2.121 0.000) 3.000 2.723 ( 5.793 5.793 0.000) 8.193 2.821 ( 2.923 2.923 0.000) 4.134 2.954 ( 0.654 0.654 0.000) 0.925 3.084 ( -1.670 -1.670 0.000) 2.361 12.601 ( 0.334 0.334 -0.000) 0.472 12.604 ( 0.329 0.329 -0.000) 0.466 12.627 ( -2.412 -2.412 0.000) 3.411 12.729 ( -5.167 -5.167 0.000) 7.308 13.225 ( 3.293 3.293 0.000) 4.657 13.289 ( 1.282 1.282 0.000) 1.813 23.683 ( 0.230 0.230 0.000) 0.325 23.685 ( 0.170 0.170 0.000) 0.241 24.552 ( 0.166 0.166 0.000) 0.234 24.563 ( -0.058 -0.058 0.000) 0.082 24.704 ( 0.046 0.046 0.000) 0.065 24.707 ( -0.020 -0.020 0.000) 0.028 25.179 ( 0.023 0.023 0.000) 0.032 25.183 ( -0.062 -0.062 -0.000) 0.088 25.413 ( 0.273 0.273 0.000) 0.386 25.423 ( 0.036 0.036 0.000) 0.051 50.407 ( 5.585 5.585 0.000) 7.898 50.923 ( 1.451 1.451 0.000) 2.052 51.172 ( -4.649 -4.649 0.000) 6.574 51.829 ( -12.675 -12.675 0.000) 17.925 61.661 ( 0.150 0.150 0.000) 0.212 61.663 ( 0.533 0.533 -0.000) 0.753 61.818 ( 0.450 0.450 0.000) 0.637 61.834 ( -0.057 -0.057 0.000) 0.081 ======================= Grid point 305 (59/60) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 3.653 8.496 0.000) 9.248 1.288 ( 1.947 8.118 0.000) 8.349 1.499 ( 2.483 8.314 0.000) 8.677 1.515 ( 1.322 8.338 -0.000) 8.442 1.732 ( -0.798 -0.393 -0.000) 0.890 1.737 ( -0.917 -1.933 0.000) 2.139 1.882 ( 2.211 -7.306 -0.000) 7.634 1.927 ( -2.398 -6.493 0.000) 6.921 2.060 ( 1.810 -2.006 0.000) 2.702 2.100 ( -2.375 -3.157 0.000) 3.951 2.315 ( -0.257 -1.707 0.000) 1.726 2.338 ( -2.218 -2.106 0.000) 3.058 2.531 ( 5.492 2.727 -0.000) 6.132 2.638 ( -4.732 0.811 0.000) 4.801 2.816 ( 3.461 5.004 0.000) 6.084 2.850 ( -0.049 3.973 0.000) 3.973 2.978 ( 2.155 0.282 0.000) 2.173 3.033 ( -3.225 -0.594 0.000) 3.279 12.602 ( 0.002 -2.605 -0.000) 2.605 12.605 ( 0.092 0.121 0.000) 0.152 12.610 ( 0.323 -0.560 0.000) 0.647 12.642 ( -3.425 -4.194 0.000) 5.415 13.280 ( 2.193 1.650 0.000) 2.745 13.303 ( -0.106 1.031 0.000) 1.036 23.686 ( 0.130 0.187 0.000) 0.228 23.687 ( 0.029 0.164 0.000) 0.167 24.556 ( 0.220 0.101 0.000) 0.243 24.560 ( -0.183 0.015 0.000) 0.183 24.705 ( 0.065 0.088 0.000) 0.110 24.706 ( -0.051 0.063 0.000) 0.081 25.180 ( 0.054 -0.035 0.000) 0.064 25.181 ( -0.073 -0.066 -0.000) 0.098 25.418 ( 0.254 0.204 0.000) 0.325 25.422 ( -0.137 0.115 0.000) 0.179 50.550 ( 9.251 9.502 0.000) 13.261 50.757 ( -11.927 11.953 0.000) 16.885 51.313 ( 12.591 -15.104 0.000) 19.664 51.571 ( -13.754 -14.005 0.000) 19.629 61.665 ( 0.197 0.050 -0.000) 0.203 61.667 ( -0.016 0.108 0.000) 0.109 61.826 ( 0.362 0.181 0.000) 0.405 61.832 ( -0.226 0.023 0.000) 0.227 ======================= Grid point 323 (60/60) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 5.810 5.810 0.000) 8.217 1.427 ( 5.118 5.118 0.000) 7.238 1.608 ( 3.233 3.233 0.000) 4.573 1.620 ( 2.581 2.581 -0.000) 3.651 1.701 ( -1.526 -1.526 0.000) 2.158 1.739 ( -4.564 -4.564 -0.000) 6.454 1.747 ( -0.138 -0.138 0.000) 0.196 1.806 ( -5.111 -5.111 0.000) 7.228 2.042 ( -0.060 -0.060 0.000) 0.085 2.055 ( -1.507 -1.507 0.000) 2.131 2.297 ( -0.124 -0.124 0.000) 0.175 2.307 ( -1.061 -1.061 0.000) 1.500 2.598 ( 3.606 3.606 -0.000) 5.100 2.644 ( -0.777 -0.777 0.000) 1.099 2.886 ( 2.144 2.144 -0.000) 3.033 2.898 ( 0.932 0.932 -0.000) 1.318 2.981 ( 0.604 0.604 0.000) 0.855 3.006 ( -1.777 -1.777 0.000) 2.513 12.557 ( -1.032 -1.032 0.000) 1.459 12.570 ( -2.310 -2.310 0.000) 3.267 12.612 ( 0.116 0.116 0.000) 0.164 12.613 ( 0.047 0.047 0.000) 0.067 13.309 ( 1.097 1.097 0.000) 1.551 13.317 ( 0.285 0.285 0.000) 0.403 23.689 ( 0.090 0.090 0.000) 0.127 23.689 ( 0.051 0.051 0.000) 0.071 24.558 ( 0.099 0.099 0.000) 0.140 24.560 ( -0.059 -0.059 0.000) 0.083 24.706 ( 0.053 0.053 -0.000) 0.075 24.707 ( 0.007 0.007 0.000) 0.010 25.180 ( 0.002 0.002 0.000) 0.003 25.180 ( -0.045 -0.045 0.000) 0.064 25.421 ( 0.136 0.136 0.000) 0.193 25.423 ( -0.014 -0.014 0.000) 0.019 50.758 ( 11.983 11.983 0.000) 16.947 50.961 ( 0.521 0.521 0.000) 0.737 51.073 ( -0.983 -0.983 0.000) 1.390 51.295 ( -14.318 -14.318 0.000) 20.249 61.665 ( 0.042 0.042 -0.000) 0.060 61.667 ( -0.113 -0.113 0.000) 0.159 61.829 ( 0.129 0.129 0.000) 0.182 61.831 ( -0.076 -0.076 0.000) 0.108 =================== 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 3/20412 10.0 420.343 420.343 368.982 0.000 0.000 0.000 3/20412 20.0 76.252 76.252 54.179 0.000 0.000 0.000 3/20412 30.0 33.343 33.343 22.615 0.000 0.000 0.000 3/20412 40.0 21.135 21.135 14.047 0.000 0.000 0.000 3/20412 50.0 15.645 15.645 10.287 0.000 0.000 0.000 3/20412 60.0 12.507 12.507 8.170 0.000 0.000 0.000 3/20412 70.0 10.445 10.445 6.791 0.000 0.000 0.000 3/20412 80.0 8.965 8.965 5.806 0.000 0.000 0.000 3/20412 90.0 7.842 7.842 5.059 0.000 0.000 0.000 3/20412 100.0 6.957 6.957 4.471 0.000 0.000 0.000 3/20412 110.0 6.243 6.243 3.996 0.000 0.000 0.000 3/20412 120.0 5.655 5.655 3.605 0.000 0.000 0.000 3/20412 130.0 5.164 5.164 3.280 0.000 0.000 0.000 3/20412 140.0 4.750 4.750 3.006 0.000 0.000 0.000 3/20412 150.0 4.396 4.396 2.772 0.000 0.000 0.000 3/20412 160.0 4.090 4.090 2.572 0.000 0.000 0.000 3/20412 170.0 3.824 3.824 2.398 0.000 0.000 0.000 3/20412 180.0 3.591 3.591 2.246 0.000 0.000 0.000 3/20412 190.0 3.384 3.384 2.112 0.000 0.000 0.000 3/20412 200.0 3.200 3.200 1.993 0.000 0.000 0.000 3/20412 210.0 3.036 3.036 1.887 0.000 0.000 0.000 3/20412 220.0 2.887 2.887 1.792 0.000 0.000 0.000 3/20412 230.0 2.753 2.753 1.706 0.000 0.000 0.000 3/20412 240.0 2.630 2.630 1.628 0.000 0.000 0.000 3/20412 250.0 2.519 2.519 1.557 0.000 0.000 0.000 3/20412 260.0 2.416 2.416 1.493 0.000 0.000 0.000 3/20412 270.0 2.322 2.322 1.433 0.000 0.000 0.000 3/20412 280.0 2.235 2.235 1.379 0.000 0.000 0.000 3/20412 290.0 2.155 2.155 1.329 0.000 0.000 0.000 3/20412 300.0 2.080 2.080 1.282 0.000 0.000 0.000 3/20412 310.0 2.010 2.010 1.239 0.000 0.000 0.000 3/20412 320.0 1.945 1.945 1.199 0.000 0.000 0.000 3/20412 330.0 1.885 1.885 1.162 0.000 0.000 0.000 3/20412 340.0 1.828 1.828 1.127 0.000 0.000 0.000 3/20412 350.0 1.775 1.775 1.094 0.000 0.000 0.000 3/20412 360.0 1.724 1.724 1.064 0.000 0.000 0.000 3/20412 370.0 1.677 1.677 1.036 0.000 0.000 0.000 3/20412 380.0 1.633 1.633 1.009 0.000 0.000 0.000 3/20412 390.0 1.591 1.591 0.984 0.000 0.000 0.000 3/20412 400.0 1.551 1.551 0.960 0.000 0.000 0.000 3/20412 410.0 1.513 1.513 0.938 0.000 0.000 0.000 3/20412 420.0 1.477 1.477 0.917 0.000 0.000 0.000 3/20412 430.0 1.443 1.443 0.897 0.000 0.000 0.000 3/20412 440.0 1.411 1.411 0.878 0.000 0.000 0.000 3/20412 450.0 1.380 1.380 0.860 0.000 0.000 0.000 3/20412 460.0 1.351 1.351 0.844 0.000 0.000 0.000 3/20412 470.0 1.323 1.323 0.828 0.000 0.000 0.000 3/20412 480.0 1.296 1.296 0.812 0.000 0.000 0.000 3/20412 490.0 1.271 1.271 0.798 0.000 0.000 0.000 3/20412 500.0 1.246 1.246 0.784 0.000 0.000 0.000 3/20412 510.0 1.223 1.223 0.771 0.000 0.000 0.000 3/20412 520.0 1.200 1.200 0.759 0.000 0.000 0.000 3/20412 530.0 1.179 1.179 0.747 0.000 0.000 0.000 3/20412 540.0 1.158 1.158 0.735 0.000 0.000 0.000 3/20412 550.0 1.138 1.138 0.724 0.000 0.000 0.000 3/20412 560.0 1.119 1.119 0.714 0.000 0.000 0.000 3/20412 570.0 1.101 1.101 0.704 0.000 0.000 0.000 3/20412 580.0 1.083 1.083 0.694 0.000 0.000 0.000 3/20412 590.0 1.066 1.066 0.685 0.000 0.000 0.000 3/20412 600.0 1.049 1.049 0.676 0.000 0.000 0.000 3/20412 610.0 1.033 1.033 0.667 0.000 0.000 0.000 3/20412 620.0 1.018 1.018 0.659 0.000 0.000 0.000 3/20412 630.0 1.003 1.003 0.651 0.000 0.000 0.000 3/20412 640.0 0.989 0.989 0.643 0.000 0.000 0.000 3/20412 650.0 0.975 0.975 0.636 0.000 0.000 0.000 3/20412 660.0 0.961 0.961 0.629 0.000 0.000 0.000 3/20412 670.0 0.948 0.948 0.622 0.000 0.000 0.000 3/20412 680.0 0.936 0.936 0.615 0.000 0.000 0.000 3/20412 690.0 0.923 0.923 0.609 0.000 0.000 0.000 3/20412 700.0 0.911 0.911 0.603 0.000 0.000 0.000 3/20412 710.0 0.900 0.900 0.597 0.000 0.000 0.000 3/20412 720.0 0.889 0.889 0.591 0.000 0.000 0.000 3/20412 730.0 0.878 0.878 0.585 0.000 0.000 0.000 3/20412 740.0 0.867 0.867 0.579 0.000 0.000 0.000 3/20412 750.0 0.857 0.857 0.574 0.000 0.000 0.000 3/20412 760.0 0.847 0.847 0.569 0.000 0.000 0.000 3/20412 770.0 0.837 0.837 0.564 0.000 0.000 0.000 3/20412 780.0 0.827 0.827 0.559 0.000 0.000 0.000 3/20412 790.0 0.818 0.818 0.554 0.000 0.000 0.000 3/20412 800.0 0.809 0.809 0.549 0.000 0.000 0.000 3/20412 810.0 0.800 0.800 0.544 0.000 0.000 0.000 3/20412 820.0 0.792 0.792 0.540 0.000 0.000 0.000 3/20412 830.0 0.783 0.783 0.536 0.000 0.000 0.000 3/20412 840.0 0.775 0.775 0.531 0.000 0.000 0.000 3/20412 850.0 0.767 0.767 0.527 0.000 0.000 0.000 3/20412 860.0 0.759 0.759 0.523 0.000 0.000 0.000 3/20412 870.0 0.752 0.752 0.519 0.000 0.000 0.000 3/20412 880.0 0.744 0.744 0.515 0.000 0.000 0.000 3/20412 890.0 0.737 0.737 0.511 0.000 0.000 0.000 3/20412 900.0 0.730 0.730 0.508 0.000 0.000 0.000 3/20412 910.0 0.723 0.723 0.504 0.000 0.000 0.000 3/20412 920.0 0.716 0.716 0.500 0.000 0.000 0.000 3/20412 930.0 0.709 0.709 0.497 0.000 0.000 0.000 3/20412 940.0 0.703 0.703 0.493 0.000 0.000 0.000 3/20412 950.0 0.696 0.696 0.490 0.000 0.000 0.000 3/20412 960.0 0.690 0.690 0.487 0.000 0.000 0.000 3/20412 970.0 0.684 0.684 0.483 0.000 0.000 0.000 3/20412 980.0 0.678 0.678 0.480 0.000 0.000 0.000 3/20412 990.0 0.672 0.672 0.477 0.000 0.000 0.000 3/20412 1000.0 0.666 0.666 0.474 0.000 0.000 0.000 3/20412 Thermal conductivity related properties were written into "kappa-m996.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:00:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|