----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:45:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) Number of symmetry operations in supercell: 3072 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.706524899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.706524899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.706524899999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.706524899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.706524899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.706524899999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 *2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.826099599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826099599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.826099599999996 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 *65 H 0.12500000000000 0.12500000000000 0.12500000000000 1.008 > 2 66 H 0.37500000000000 0.12500000000000 0.12500000000000 1.008 > 2 67 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 2 68 H 0.87500000000000 0.12500000000000 0.12500000000000 1.008 > 2 69 H 0.12500000000000 0.37500000000000 0.12500000000000 1.008 > 2 70 H 0.37500000000000 0.37500000000000 0.12500000000000 1.008 > 2 71 H 0.62500000000000 0.37500000000000 0.12500000000000 1.008 > 2 72 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 2 73 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 2 74 H 0.37500000000000 0.62500000000000 0.12500000000000 1.008 > 2 75 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 > 2 76 H 0.87500000000000 0.62500000000000 0.12500000000000 1.008 > 2 77 H 0.12500000000000 0.87500000000000 0.12500000000000 1.008 > 2 78 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 2 79 H 0.62500000000000 0.87500000000000 0.12500000000000 1.008 > 2 80 H 0.87500000000000 0.87500000000000 0.12500000000000 1.008 > 2 81 H 0.12500000000000 0.12500000000000 0.37500000000000 1.008 > 2 82 H 0.37500000000000 0.12500000000000 0.37500000000000 1.008 > 2 83 H 0.62500000000000 0.12500000000000 0.37500000000000 1.008 > 2 84 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 2 85 H 0.12500000000000 0.37500000000000 0.37500000000000 1.008 > 2 86 H 0.37500000000000 0.37500000000000 0.37500000000000 1.008 > 2 87 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 2 88 H 0.87500000000000 0.37500000000000 0.37500000000000 1.008 > 2 89 H 0.12500000000000 0.62500000000000 0.37500000000000 1.008 > 2 90 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 2 91 H 0.62500000000000 0.62500000000000 0.37500000000000 1.008 > 2 92 H 0.87500000000000 0.62500000000000 0.37500000000000 1.008 > 2 93 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 2 94 H 0.37500000000000 0.87500000000000 0.37500000000000 1.008 > 2 95 H 0.62500000000000 0.87500000000000 0.37500000000000 1.008 > 2 96 H 0.87500000000000 0.87500000000000 0.37500000000000 1.008 > 2 97 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 2 98 H 0.37500000000000 0.12500000000000 0.62500000000000 1.008 > 2 99 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 > 2 100 H 0.87500000000000 0.12500000000000 0.62500000000000 1.008 > 2 101 H 0.12500000000000 0.37500000000000 0.62500000000000 1.008 > 2 102 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 2 103 H 0.62500000000000 0.37500000000000 0.62500000000000 1.008 > 2 104 H 0.87500000000000 0.37500000000000 0.62500000000000 1.008 > 2 105 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 > 2 106 H 0.37500000000000 0.62500000000000 0.62500000000000 1.008 > 2 107 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 2 108 H 0.87500000000000 0.62500000000000 0.62500000000000 1.008 > 2 109 H 0.12500000000000 0.87500000000000 0.62500000000000 1.008 > 2 110 H 0.37500000000000 0.87500000000000 0.62500000000000 1.008 > 2 111 H 0.62500000000000 0.87500000000000 0.62500000000000 1.008 > 2 112 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 2 113 H 0.12500000000000 0.12500000000000 0.87500000000000 1.008 > 2 114 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 2 115 H 0.62500000000000 0.12500000000000 0.87500000000000 1.008 > 2 116 H 0.87500000000000 0.12500000000000 0.87500000000000 1.008 > 2 117 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 2 118 H 0.37500000000000 0.37500000000000 0.87500000000000 1.008 > 2 119 H 0.62500000000000 0.37500000000000 0.87500000000000 1.008 > 2 120 H 0.87500000000000 0.37500000000000 0.87500000000000 1.008 > 2 121 H 0.12500000000000 0.62500000000000 0.87500000000000 1.008 > 2 122 H 0.37500000000000 0.62500000000000 0.87500000000000 1.008 > 2 123 H 0.62500000000000 0.62500000000000 0.87500000000000 1.008 > 2 124 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 2 125 H 0.12500000000000 0.87500000000000 0.87500000000000 1.008 > 2 126 H 0.37500000000000 0.87500000000000 0.87500000000000 1.008 > 2 127 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 2 128 H 0.87500000000000 0.87500000000000 0.87500000000000 1.008 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 -------------------------- Born effective charges -------------------------- 1 Cs 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 2 H -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 1716/1716 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 56 Number of blocks in projector: 60 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (56, 54), data: False |-- (14, 14), data: True |-- (42, 40), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.022 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.025 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 1716/1716 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 56 Number of blocks in projector: 60 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (56, 54), data: False |-- (14, 14), data: True |-- (42, 40), 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 20:45:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:45:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.706524899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.706524899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.706524899999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.826099599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826099599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.826099599999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 65 H 0.12500000000000 0.12500000000000 0.12500000000000 1.008 > 65 66 H 0.37500000000000 0.12500000000000 0.12500000000000 1.008 > 65 67 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 65 68 H 0.87500000000000 0.12500000000000 0.12500000000000 1.008 > 65 69 H 0.12500000000000 0.37500000000000 0.12500000000000 1.008 > 65 70 H 0.37500000000000 0.37500000000000 0.12500000000000 1.008 > 65 71 H 0.62500000000000 0.37500000000000 0.12500000000000 1.008 > 65 72 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 65 73 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 65 74 H 0.37500000000000 0.62500000000000 0.12500000000000 1.008 > 65 75 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 > 65 76 H 0.87500000000000 0.62500000000000 0.12500000000000 1.008 > 65 77 H 0.12500000000000 0.87500000000000 0.12500000000000 1.008 > 65 78 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 65 79 H 0.62500000000000 0.87500000000000 0.12500000000000 1.008 > 65 80 H 0.87500000000000 0.87500000000000 0.12500000000000 1.008 > 65 81 H 0.12500000000000 0.12500000000000 0.37500000000000 1.008 > 65 82 H 0.37500000000000 0.12500000000000 0.37500000000000 1.008 > 65 83 H 0.62500000000000 0.12500000000000 0.37500000000000 1.008 > 65 84 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 65 85 H 0.12500000000000 0.37500000000000 0.37500000000000 1.008 > 65 86 H 0.37500000000000 0.37500000000000 0.37500000000000 1.008 > 65 87 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 65 88 H 0.87500000000000 0.37500000000000 0.37500000000000 1.008 > 65 89 H 0.12500000000000 0.62500000000000 0.37500000000000 1.008 > 65 90 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 65 91 H 0.62500000000000 0.62500000000000 0.37500000000000 1.008 > 65 92 H 0.87500000000000 0.62500000000000 0.37500000000000 1.008 > 65 93 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 65 94 H 0.37500000000000 0.87500000000000 0.37500000000000 1.008 > 65 95 H 0.62500000000000 0.87500000000000 0.37500000000000 1.008 > 65 96 H 0.87500000000000 0.87500000000000 0.37500000000000 1.008 > 65 97 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 65 98 H 0.37500000000000 0.12500000000000 0.62500000000000 1.008 > 65 99 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 > 65 100 H 0.87500000000000 0.12500000000000 0.62500000000000 1.008 > 65 101 H 0.12500000000000 0.37500000000000 0.62500000000000 1.008 > 65 102 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 65 103 H 0.62500000000000 0.37500000000000 0.62500000000000 1.008 > 65 104 H 0.87500000000000 0.37500000000000 0.62500000000000 1.008 > 65 105 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 > 65 106 H 0.37500000000000 0.62500000000000 0.62500000000000 1.008 > 65 107 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 65 108 H 0.87500000000000 0.62500000000000 0.62500000000000 1.008 > 65 109 H 0.12500000000000 0.87500000000000 0.62500000000000 1.008 > 65 110 H 0.37500000000000 0.87500000000000 0.62500000000000 1.008 > 65 111 H 0.62500000000000 0.87500000000000 0.62500000000000 1.008 > 65 112 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 65 113 H 0.12500000000000 0.12500000000000 0.87500000000000 1.008 > 65 114 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 65 115 H 0.62500000000000 0.12500000000000 0.87500000000000 1.008 > 65 116 H 0.87500000000000 0.12500000000000 0.87500000000000 1.008 > 65 117 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 65 118 H 0.37500000000000 0.37500000000000 0.87500000000000 1.008 > 65 119 H 0.62500000000000 0.37500000000000 0.87500000000000 1.008 > 65 120 H 0.87500000000000 0.37500000000000 0.87500000000000 1.008 > 65 121 H 0.12500000000000 0.62500000000000 0.87500000000000 1.008 > 65 122 H 0.37500000000000 0.62500000000000 0.87500000000000 1.008 > 65 123 H 0.62500000000000 0.62500000000000 0.87500000000000 1.008 > 65 124 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 65 125 H 0.12500000000000 0.87500000000000 0.87500000000000 1.008 > 65 126 H 0.37500000000000 0.87500000000000 0.87500000000000 1.008 > 65 127 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 65 128 H 0.87500000000000 0.87500000000000 0.87500000000000 1.008 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 -------------------------- Born effective charges -------------------------- 1 Cs 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 2 H -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 ---------------------------------------------------------------------------- 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:45:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:45:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.706524899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.706524899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.706524899999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.826099599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.826099599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.826099599999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 65 H 0.12500000000000 0.12500000000000 0.12500000000000 1.008 > 65 66 H 0.37500000000000 0.12500000000000 0.12500000000000 1.008 > 65 67 H 0.62500000000000 0.12500000000000 0.12500000000000 1.008 > 65 68 H 0.87500000000000 0.12500000000000 0.12500000000000 1.008 > 65 69 H 0.12500000000000 0.37500000000000 0.12500000000000 1.008 > 65 70 H 0.37500000000000 0.37500000000000 0.12500000000000 1.008 > 65 71 H 0.62500000000000 0.37500000000000 0.12500000000000 1.008 > 65 72 H 0.87500000000000 0.37500000000000 0.12500000000000 1.008 > 65 73 H 0.12500000000000 0.62500000000000 0.12500000000000 1.008 > 65 74 H 0.37500000000000 0.62500000000000 0.12500000000000 1.008 > 65 75 H 0.62500000000000 0.62500000000000 0.12500000000000 1.008 > 65 76 H 0.87500000000000 0.62500000000000 0.12500000000000 1.008 > 65 77 H 0.12500000000000 0.87500000000000 0.12500000000000 1.008 > 65 78 H 0.37500000000000 0.87500000000000 0.12500000000000 1.008 > 65 79 H 0.62500000000000 0.87500000000000 0.12500000000000 1.008 > 65 80 H 0.87500000000000 0.87500000000000 0.12500000000000 1.008 > 65 81 H 0.12500000000000 0.12500000000000 0.37500000000000 1.008 > 65 82 H 0.37500000000000 0.12500000000000 0.37500000000000 1.008 > 65 83 H 0.62500000000000 0.12500000000000 0.37500000000000 1.008 > 65 84 H 0.87500000000000 0.12500000000000 0.37500000000000 1.008 > 65 85 H 0.12500000000000 0.37500000000000 0.37500000000000 1.008 > 65 86 H 0.37500000000000 0.37500000000000 0.37500000000000 1.008 > 65 87 H 0.62500000000000 0.37500000000000 0.37500000000000 1.008 > 65 88 H 0.87500000000000 0.37500000000000 0.37500000000000 1.008 > 65 89 H 0.12500000000000 0.62500000000000 0.37500000000000 1.008 > 65 90 H 0.37500000000000 0.62500000000000 0.37500000000000 1.008 > 65 91 H 0.62500000000000 0.62500000000000 0.37500000000000 1.008 > 65 92 H 0.87500000000000 0.62500000000000 0.37500000000000 1.008 > 65 93 H 0.12500000000000 0.87500000000000 0.37500000000000 1.008 > 65 94 H 0.37500000000000 0.87500000000000 0.37500000000000 1.008 > 65 95 H 0.62500000000000 0.87500000000000 0.37500000000000 1.008 > 65 96 H 0.87500000000000 0.87500000000000 0.37500000000000 1.008 > 65 97 H 0.12500000000000 0.12500000000000 0.62500000000000 1.008 > 65 98 H 0.37500000000000 0.12500000000000 0.62500000000000 1.008 > 65 99 H 0.62500000000000 0.12500000000000 0.62500000000000 1.008 > 65 100 H 0.87500000000000 0.12500000000000 0.62500000000000 1.008 > 65 101 H 0.12500000000000 0.37500000000000 0.62500000000000 1.008 > 65 102 H 0.37500000000000 0.37500000000000 0.62500000000000 1.008 > 65 103 H 0.62500000000000 0.37500000000000 0.62500000000000 1.008 > 65 104 H 0.87500000000000 0.37500000000000 0.62500000000000 1.008 > 65 105 H 0.12500000000000 0.62500000000000 0.62500000000000 1.008 > 65 106 H 0.37500000000000 0.62500000000000 0.62500000000000 1.008 > 65 107 H 0.62500000000000 0.62500000000000 0.62500000000000 1.008 > 65 108 H 0.87500000000000 0.62500000000000 0.62500000000000 1.008 > 65 109 H 0.12500000000000 0.87500000000000 0.62500000000000 1.008 > 65 110 H 0.37500000000000 0.87500000000000 0.62500000000000 1.008 > 65 111 H 0.62500000000000 0.87500000000000 0.62500000000000 1.008 > 65 112 H 0.87500000000000 0.87500000000000 0.62500000000000 1.008 > 65 113 H 0.12500000000000 0.12500000000000 0.87500000000000 1.008 > 65 114 H 0.37500000000000 0.12500000000000 0.87500000000000 1.008 > 65 115 H 0.62500000000000 0.12500000000000 0.87500000000000 1.008 > 65 116 H 0.87500000000000 0.12500000000000 0.87500000000000 1.008 > 65 117 H 0.12500000000000 0.37500000000000 0.87500000000000 1.008 > 65 118 H 0.37500000000000 0.37500000000000 0.87500000000000 1.008 > 65 119 H 0.62500000000000 0.37500000000000 0.87500000000000 1.008 > 65 120 H 0.87500000000000 0.37500000000000 0.87500000000000 1.008 > 65 121 H 0.12500000000000 0.62500000000000 0.87500000000000 1.008 > 65 122 H 0.37500000000000 0.62500000000000 0.87500000000000 1.008 > 65 123 H 0.62500000000000 0.62500000000000 0.87500000000000 1.008 > 65 124 H 0.87500000000000 0.62500000000000 0.87500000000000 1.008 > 65 125 H 0.12500000000000 0.87500000000000 0.87500000000000 1.008 > 65 126 H 0.37500000000000 0.87500000000000 0.87500000000000 1.008 > 65 127 H 0.62500000000000 0.87500000000000 0.87500000000000 1.008 > 65 128 H 0.87500000000000 0.87500000000000 0.87500000000000 1.008 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 0.0000000 0.0000000 0.0000000 3.9688461 -------------------------- Born effective charges -------------------------- 1 Cs 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 0.0000000 0.0000000 0.0000000 1.1584646 2 H -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 0.0000000 0.0000000 0.0000000 -1.1584646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) 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 ... [ 13 13 13 ] 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: 1.12, Number of G-points: 305, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 84 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 10.741 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 9.909 0.000 0.000) 9.909 0.223 ( 9.909 0.000 0.000) 9.909 0.664 ( 31.261 0.000 0.000) 31.261 10.986 ( 22.574 0.000 0.000) 22.574 10.986 ( 22.574 0.000 0.000) 22.574 20.331 ( 9.893 0.000 0.000) 9.893 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 7.267 0.000 0.000) 7.267 0.402 ( 7.267 0.000 0.000) 7.267 1.284 ( 28.163 0.000 0.000) 28.163 11.605 ( 34.815 0.000 0.000) 34.815 11.605 ( 34.815 0.000 0.000) 34.815 20.592 ( 13.955 0.000 0.000) 13.955 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.096 0.000 0.000) 5.096 0.529 ( 5.096 0.000 0.000) 5.096 1.823 ( 23.635 0.000 0.000) 23.635 12.343 ( 34.562 0.000 0.000) 34.562 12.343 ( 34.562 0.000 0.000) 34.562 20.860 ( 10.976 0.000 0.000) 10.976 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 3.689 0.000 0.000) 3.689 0.619 ( 3.689 0.000 0.000) 3.689 2.257 ( 18.016 0.000 0.000) 18.016 12.983 ( 26.229 0.000 0.000) 26.229 12.983 ( 26.229 0.000 0.000) 26.229 21.023 ( 4.634 0.000 0.000) 4.634 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 2.426 0.000 0.000) 2.426 0.683 ( 2.426 0.000 0.000) 2.426 2.564 ( 11.395 0.000 0.000) 11.395 13.415 ( 15.303 0.000 0.000) 15.303 13.415 ( 15.303 0.000 0.000) 15.303 21.065 ( -0.036 0.000 0.000) 0.036 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.869 0.000 0.000) 0.869 0.718 ( 0.869 0.000 0.000) 0.869 2.724 ( 3.918 0.000 0.000) 3.918 13.623 ( 4.895 0.000 0.000) 4.895 13.623 ( 4.895 0.000 0.000) 4.895 21.051 ( -0.692 0.000 0.000) 0.692 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 6.071 6.071 0.000) 8.586 0.635 ( 14.447 14.447 0.000) 20.431 0.744 ( 17.130 17.130 0.000) 24.226 11.195 ( 19.214 19.214 0.000) 27.173 11.292 ( 22.309 22.309 0.000) 31.549 20.323 ( 2.400 2.400 0.000) 3.395 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 5.860 2.495 0.000) 6.370 0.741 ( 3.494 24.373 0.000) 24.622 1.296 ( 27.297 1.344 0.000) 27.330 11.724 ( 29.994 11.073 0.000) 31.973 11.818 ( 27.996 17.152 0.000) 32.832 20.437 ( 7.487 -12.609 0.000) 14.665 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 4.485 0.807 0.000) 4.557 0.808 ( 2.919 21.762 0.000) 21.956 1.824 ( 23.276 0.104 0.000) 23.277 12.365 ( 30.230 2.001 0.000) 30.297 12.424 ( 29.358 6.969 0.000) 30.174 20.591 ( 6.590 -24.436 0.000) 25.309 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.332 -0.077 0.000) 3.333 0.861 ( 2.147 19.595 0.000) 19.712 2.252 ( 17.726 -0.547 0.000) 17.734 12.929 ( 23.304 -5.186 0.000) 23.874 12.997 ( 25.026 1.452 0.000) 25.068 20.692 ( 3.012 -30.878 0.000) 31.025 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 2.191 -0.650 0.000) 2.285 0.897 ( 1.334 17.803 0.000) 17.853 2.553 ( 11.131 -1.113 0.000) 11.186 13.315 ( 13.795 -9.581 0.000) 16.796 13.434 ( 16.536 1.850 0.000) 16.639 20.722 ( 0.156 -32.428 0.000) 32.429 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.782 -0.969 0.000) 1.246 0.916 ( 0.458 16.698 0.000) 16.704 2.708 ( 3.803 -1.503 0.000) 4.090 13.503 ( 4.455 -11.515 0.000) 12.347 13.668 ( 5.754 4.058 0.000) 7.041 20.716 ( -0.359 -31.905 0.000) 31.907 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 3.303 3.303 0.000) 4.671 1.196 ( 12.596 12.596 0.000) 17.813 1.401 ( 14.309 14.309 0.000) 20.236 12.033 ( 17.768 17.768 0.000) 25.128 12.199 ( 18.650 18.650 0.000) 26.375 20.162 ( -12.485 -12.485 0.000) 17.657 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 3.011 1.267 0.000) 3.266 1.290 ( 1.648 22.962 0.000) 23.021 1.832 ( 21.654 0.948 0.000) 21.675 12.420 ( 18.547 3.043 0.000) 18.795 12.602 ( 20.622 9.982 0.000) 22.911 19.945 ( -8.226 -35.061 0.000) 36.013 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 2.376 -0.134 0.000) 2.380 1.312 ( 0.572 22.300 0.000) 22.307 2.235 ( 16.784 -0.976 0.000) 16.812 12.772 ( 14.818 -9.815 0.000) 17.774 13.055 ( 22.510 4.628 0.000) 22.981 19.821 ( -3.938 -50.570 0.000) 50.723 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 1.564 -1.099 0.000) 1.912 1.317 ( 0.021 21.165 0.000) 21.165 2.519 ( 10.399 -2.095 0.000) 10.608 13.021 ( 9.052 -18.582 0.000) 20.669 13.494 ( 18.526 4.108 0.000) 18.976 19.771 ( -1.155 -57.378 0.000) 57.390 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.553 -1.628 0.000) 1.720 1.316 ( -0.069 20.395 0.000) 20.395 2.664 ( 3.504 -2.757 0.000) 4.458 13.146 ( 2.982 -22.843 0.000) 23.037 13.772 ( 7.246 5.525 0.000) 9.112 19.760 ( -0.135 -58.950 0.000) 58.950 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 1.328 1.328 0.000) 1.877 1.675 ( 10.357 10.357 0.000) 14.647 1.915 ( 10.241 10.241 0.000) 14.483 12.483 ( 2.829 2.829 0.000) 4.000 12.851 ( 14.546 14.546 0.000) 20.571 19.238 ( -31.121 -31.121 0.000) 44.012 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 1.118 -0.143 0.000) 1.127 1.747 ( 0.226 18.878 0.000) 18.879 2.215 ( 14.723 -0.802 0.000) 14.744 12.532 ( 1.831 -12.964 0.000) 13.093 13.209 ( 19.383 10.472 0.000) 22.031 18.708 ( -19.400 -53.909 0.000) 57.293 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.743 -1.217 0.000) 1.426 1.738 ( -0.745 18.794 0.000) 18.809 2.468 ( 9.344 -2.743 0.000) 9.738 12.559 ( 0.812 -25.410 0.000) 25.423 13.609 ( 17.651 6.983 0.000) 18.982 18.429 ( -8.154 -69.586 0.000) 70.063 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.261 -1.789 0.000) 1.808 1.725 ( -0.391 18.404 0.000) 18.408 2.598 ( 3.123 -3.512 0.000) 4.700 12.568 ( 0.194 -32.194 0.000) 32.195 13.879 ( 7.171 4.509 0.000) 8.471 18.334 ( -1.811 -76.568 0.000) 76.589 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.099 -0.099 0.000) 0.140 2.044 ( 7.360 7.360 0.000) 10.408 2.240 ( 5.443 5.443 0.000) 7.697 12.252 ( -13.409 -13.409 0.000) 18.963 13.481 ( 14.889 14.889 0.000) 21.057 17.686 ( -42.614 -42.614 0.000) 60.265 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.040 -1.007 0.000) 1.008 2.080 ( -0.743 13.868 0.000) 13.888 2.410 ( 7.910 -2.621 0.000) 8.333 12.000 ( -10.262 -27.319 0.000) 29.183 13.777 ( 12.350 8.711 0.000) 15.113 16.992 ( -23.834 -66.132 0.000) 70.296 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.007 -1.475 0.000) 1.475 2.064 ( -0.538 13.982 0.000) 13.992 2.523 ( 2.764 -3.530 0.000) 4.484 11.849 ( -3.865 -35.743 0.000) 35.951 13.955 ( 4.373 2.748 0.000) 5.164 16.682 ( -6.810 -79.665 0.000) 79.955 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -0.612 -0.612 0.000) 0.865 2.287 ( 4.390 4.390 0.000) 6.208 2.384 ( 1.853 1.853 0.000) 2.620 11.478 ( -21.655 -21.655 0.000) 30.624 13.938 ( 5.864 5.864 0.000) 8.293 15.801 ( -45.929 -45.929 0.000) 64.954 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -0.196 -0.901 0.000) 0.922 2.297 ( -0.532 8.450 0.000) 8.466 2.457 ( 2.453 -2.646 0.000) 3.608 11.156 ( -8.334 -29.161 0.000) 30.328 13.996 ( 0.216 1.288 0.000) 1.306 15.168 ( -14.603 -62.572 0.000) 64.253 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.292 -0.292 0.000) 0.413 2.410 ( 1.487 1.487 0.000) 2.103 2.422 ( 0.292 0.292 0.000) 0.413 10.718 ( -11.428 -11.428 0.000) 16.161 14.006 ( -0.726 -0.726 0.000) 1.026 14.242 ( -23.095 -23.095 0.000) 32.661 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 9.798 9.798 9.798) 16.971 0.663 ( 9.798 9.798 9.798) 16.971 0.808 ( 11.977 11.977 11.977) 20.745 11.459 ( 18.199 18.199 18.199) 31.522 11.459 ( 18.199 18.199 18.199) 31.522 20.281 ( -1.899 -1.899 -1.899) 3.290 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 3.179 11.669 11.669) 16.806 0.783 ( 2.818 13.137 13.137) 18.790 1.306 ( 26.498 1.143 1.143) 26.547 11.902 ( 25.984 13.156 13.156) 31.958 11.938 ( 24.359 12.856 12.856) 30.396 20.282 ( 1.733 -13.257 -13.257) 18.829 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 2.759 10.090 10.090) 14.534 0.836 ( 2.330 11.621 11.621) 16.600 1.823 ( 22.924 -0.031 -0.031) 22.924 12.442 ( 23.531 5.213 5.213) 24.659 12.485 ( 28.946 7.272 7.272) 30.719 20.331 ( 2.544 -23.730 -23.730) 33.656 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 2.003 8.831 8.831) 12.649 0.879 ( 1.800 10.263 10.263) 14.625 2.245 ( 17.452 -0.661 -0.661) 17.477 12.889 ( 18.975 -2.596 -2.596) 19.327 13.057 ( 25.161 4.439 4.439) 25.932 20.375 ( 1.523 -29.601 -29.601) 41.891 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 1.218 7.816 7.816) 11.120 0.910 ( 1.166 9.241 9.241) 13.121 2.540 ( 10.897 -1.177 -1.177) 11.023 13.213 ( 12.006 -8.125 -8.125) 16.619 13.498 ( 16.737 4.428 4.428) 17.870 20.394 ( 0.391 -30.930 -30.930) 43.743 ======================= Grid point 188 (34/84) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.412 7.207 7.207) 10.200 0.927 ( 0.409 8.664 8.664) 12.259 2.692 ( 3.704 -1.519 -1.519) 4.282 13.381 ( 4.069 -10.834 -10.834) 15.853 13.734 ( 5.830 5.274 5.274) 9.467 20.397 ( -0.010 -30.316 -30.316) 42.873 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 1.787 1.787 21.876) 22.021 1.203 ( 12.334 12.334 0.658) 17.456 1.403 ( 13.781 13.781 0.369) 19.492 12.205 ( 17.025 17.025 15.013) 28.374 12.294 ( 18.404 18.404 9.067) 27.561 19.970 ( -15.165 -15.165 -17.312) 27.562 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 1.621 0.534 20.298) 20.370 1.291 ( 1.326 22.718 0.065) 22.756 1.827 ( 21.381 0.640 -0.459) 21.396 12.563 ( 15.704 6.814 12.677) 21.301 12.697 ( 21.362 11.827 9.246) 26.109 19.696 ( -10.704 -34.915 -23.105) 43.215 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 1.254 -0.436 18.708) 18.755 1.307 ( 0.400 22.078 -0.416) 22.086 2.225 ( 16.573 -1.166 -0.959) 16.641 12.832 ( 10.303 -3.102 5.847) 12.245 13.168 ( 22.906 6.506 10.219) 25.912 19.537 ( -4.671 -48.774 -26.617) 55.760 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.805 -1.069 17.404) 17.455 1.310 ( -0.008 21.014 -0.597) 21.023 2.505 ( 10.245 -2.184 -1.329) 10.559 12.995 ( 5.541 -12.899 -1.775) 14.150 13.601 ( 17.662 5.606 9.271) 20.720 19.488 ( -0.530 -54.617 -26.700) 60.796 ======================= Grid point 201 (39/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.281 -1.377 16.653) 16.712 1.309 ( -0.058 20.313 -0.594) 20.322 2.647 ( 3.443 -2.770 -1.548) 4.682 13.068 ( 1.678 -19.047 -6.837) 20.306 13.861 ( 6.662 6.492 7.899) 12.204 19.491 ( 0.345 -55.699 -25.487) 61.255 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.479 0.479 19.305) 19.317 1.673 ( 10.155 10.155 -0.219) 14.363 1.901 ( 9.997 9.997 -1.200) 14.189 12.698 ( 5.005 5.005 19.681) 20.915 12.974 ( 15.468 15.468 11.493) 24.710 18.987 ( -31.238 -31.238 -23.581) 50.077 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.406 -0.513 18.230) 18.242 1.739 ( 0.049 18.796 -0.758) 18.811 2.200 ( 14.665 -1.019 -1.345) 14.762 12.740 ( -1.004 -6.414 19.047) 20.123 13.344 ( 19.534 10.885 12.757) 25.745 18.463 ( -18.453 -51.838 -23.075) 59.668 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.303 -1.200 17.411) 17.455 1.728 ( -0.721 18.697 -0.873) 18.731 2.452 ( 9.296 -2.801 -1.472) 9.820 12.678 ( -4.094 -17.557 10.991) 21.115 13.736 ( 16.782 7.500 11.977) 21.940 18.215 ( -6.394 -65.706 -20.185) 69.033 ======================= Grid point 214 (43/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.118 -1.537 16.995) 17.065 1.716 ( -0.350 18.330 -0.784) 18.350 2.581 ( 3.107 -3.494 -1.542) 4.923 12.606 ( -2.122 -24.925 3.532) 25.263 13.988 ( 6.599 5.542 10.418) 13.520 18.150 ( -0.935 -71.639 -17.344) 73.715 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -0.386 -0.386 17.723) 17.731 2.036 ( 7.261 7.261 -0.805) 10.300 2.221 ( 5.437 5.437 -1.699) 7.875 12.549 ( -11.850 -11.850 27.387) 32.108 13.617 ( 14.685 14.685 12.774) 24.382 17.493 ( -39.552 -39.552 -18.238) 58.834 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -0.178 -0.958 17.391) 17.418 2.069 ( -0.741 13.831 -1.019) 13.888 2.394 ( 7.978 -2.612 -1.509) 8.529 12.277 ( -13.132 -20.600 25.387) 35.232 13.908 ( 12.184 8.769 12.503) 19.536 16.870 ( -20.392 -61.103 -11.427) 65.422 ======================= Grid point 227 (46/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.037 -1.242 17.265) 17.310 2.054 ( -0.492 13.914 -0.934) 13.954 2.508 ( 2.779 -3.461 -1.450) 4.669 12.066 ( -5.843 -26.145 19.845) 33.340 14.086 ( 4.442 3.808 12.648) 13.936 16.615 ( -5.358 -73.490 -6.279) 73.952 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.535 -0.535 17.424) 17.441 2.277 ( 4.362 4.362 -1.026) 6.254 2.368 ( 1.960 1.960 -1.444) 3.125 11.858 ( -18.576 -18.576 34.790) 43.594 14.073 ( 6.301 6.301 12.715) 15.527 15.788 ( -40.923 -40.923 -1.133) 57.886 ======================= Grid point 240 (48/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.154 -0.720 17.482) 17.497 2.286 ( -0.502 8.409 -1.046) 8.489 2.444 ( 2.481 -2.549 -1.277) 3.779 11.568 ( -7.883 -20.632 37.538) 43.553 14.147 ( 1.094 2.163 14.370) 14.573 15.229 ( -12.834 -56.733 5.816) 58.456 ======================= Grid point 253 (49/84) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.217 -0.217 17.616) 17.619 2.398 ( 1.481 1.481 -1.085) 2.359 2.410 ( 0.338 0.338 -1.134) 1.231 11.260 ( -8.012 -8.012 49.104) 50.394 14.173 ( -0.007 -0.007 15.600) 15.600 14.395 ( -20.886 -20.886 14.248) 32.794 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 8.055 8.055 8.055) 13.951 1.220 ( 8.055 8.055 8.055) 13.951 1.457 ( 8.695 8.695 8.695) 15.061 12.567 ( 17.354 17.354 17.354) 30.059 12.567 ( 17.354 17.354 17.354) 30.059 19.521 ( -23.931 -23.931 -23.931) 41.450 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.553 10.795 10.795) 15.276 1.329 ( 0.723 11.113 11.113) 15.733 1.818 ( 20.134 -0.172 -0.172) 20.136 12.879 ( 11.219 16.853 16.853) 26.343 12.975 ( 21.713 16.094 16.094) 31.456 19.058 ( -19.010 -36.015 -36.015) 54.365 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.097 9.983 9.983) 14.118 1.332 ( -0.090 10.701 10.701) 15.133 2.198 ( 15.893 -1.630 -1.630) 16.059 13.011 ( 1.520 11.042 11.042) 15.689 13.434 ( 21.644 14.147 14.147) 29.474 18.776 ( -7.920 -44.690 -44.690) 63.695 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.155 9.371 9.371) 13.254 1.330 ( -0.063 10.156 10.156) 14.363 2.466 ( 9.801 -2.383 -2.383) 10.364 12.972 ( -4.063 -0.184 -0.184) 4.071 13.834 ( 15.985 12.279 12.279) 23.602 18.709 ( 0.339 -46.867 -46.867) 66.280 ======================= Grid point 370 (54/84) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.098 9.045 9.045) 12.793 1.329 ( -0.004 9.920 9.920) 14.029 2.602 ( 3.278 -2.777 -2.777) 5.116 12.894 ( -2.450 -9.216 -9.216) 13.262 14.067 ( 5.889 11.134 11.134) 16.811 18.737 ( 1.286 -46.041 -46.041) 65.125 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.309 -0.309 21.444) 21.449 1.666 ( 9.649 9.649 -0.538) 13.657 1.871 ( 9.172 9.172 -1.443) 13.050 13.220 ( 11.368 11.368 28.092) 32.366 13.303 ( 17.530 17.530 19.365) 31.458 18.313 ( -32.933 -32.933 -39.398) 61.003 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.448 -0.917 20.872) 20.897 1.718 ( -0.335 18.408 -1.142) 18.447 2.163 ( 14.386 -1.505 -2.158) 14.624 13.251 ( -7.361 10.184 28.240) 30.909 13.713 ( 19.880 12.367 21.706) 31.927 17.790 ( -16.134 -47.129 -40.294) 64.071 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.272 -1.198 20.253) 20.290 1.705 ( -0.659 18.294 -1.265) 18.349 2.410 ( 9.116 -2.898 -2.529) 9.894 12.983 ( -15.760 0.756 17.658) 23.680 14.080 ( 14.681 10.964 20.124) 27.216 17.627 ( -1.448 -54.979 -35.208) 65.302 ======================= Grid point 383 (58/84) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.076 -1.252 19.895) 19.935 1.695 ( -0.249 17.972 -1.124) 18.009 2.536 ( 3.047 -3.408 -2.705) 5.312 12.716 ( -7.660 -7.288 7.374) 12.891 14.294 ( 5.384 10.149 18.101) 21.439 17.644 ( 1.328 -57.501 -30.448) 65.079 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.819 -0.819 20.561) 20.594 2.012 ( 7.012 7.012 -1.417) 10.017 2.174 ( 5.390 5.390 -2.655) 8.072 13.302 ( -7.899 -7.899 42.562) 44.004 13.982 ( 14.463 14.463 21.520) 29.690 16.953 ( -30.918 -30.918 -32.978) 54.767 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.420 -1.040 20.224) 20.255 2.040 ( -0.726 13.683 -1.703) 13.808 2.351 ( 8.072 -2.546 -2.499) 8.825 12.964 ( -20.873 -3.814 38.274) 43.762 14.281 ( 12.836 8.457 22.777) 27.479 16.539 ( -10.326 -47.075 -19.782) 52.096 ======================= Grid point 396 (61/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.101 -1.134 20.056) 20.088 2.027 ( -0.388 13.697 -1.582) 13.794 2.466 ( 2.793 -3.250 -2.493) 4.958 12.606 ( -10.375 -3.320 30.479) 32.367 14.471 ( 4.868 6.721 23.810) 25.215 16.437 ( -1.440 -56.490 -10.460) 57.469 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.566 -0.566 20.091) 20.107 2.247 ( 4.283 4.283 -1.781) 6.314 2.328 ( 2.200 2.200 -2.382) 3.918 12.795 ( -11.840 -11.840 51.931) 54.563 14.443 ( 7.386 7.386 22.178) 24.515 15.761 ( -27.072 -27.072 -1.238) 38.305 ======================= Grid point 409 (63/84) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.154 -0.666 20.013) 20.025 2.256 ( -0.435 8.286 -1.819) 8.495 2.407 ( 2.527 -2.297 -2.189) 4.057 12.567 ( -7.264 -0.893 54.718) 55.206 14.572 ( 4.004 3.147 25.731) 26.230 15.399 ( -8.509 -41.179 10.210) 43.270 ======================= Grid point 422 (64/84) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.200 -0.200 19.956) 19.958 2.366 ( 1.461 1.461 -1.904) 2.809 2.377 ( 0.443 0.443 -1.977) 2.074 12.554 ( -0.426 -0.426 70.212) 70.215 14.615 ( 1.570 1.570 25.877) 25.972 14.801 ( -15.531 -15.531 23.904) 32.463 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 5.756 5.756 5.756) 9.970 1.651 ( 5.756 5.756 5.756) 9.970 1.878 ( 4.904 4.904 4.904) 8.494 13.740 ( 20.136 20.136 20.136) 34.876 13.740 ( 20.136 20.136 20.136) 34.876 17.465 ( -38.672 -38.672 -38.672) 66.982 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -0.978 8.593 8.593) 12.191 1.728 ( -0.369 8.077 8.077) 11.429 2.117 ( 13.454 -1.969 -1.969) 13.739 13.838 ( -10.980 26.806 26.806) 39.468 14.172 ( 19.124 19.850 19.850) 33.967 16.882 ( -14.479 -44.021 -44.021) 63.916 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.778 8.314 8.314) 11.783 1.716 ( -0.512 8.183 8.183) 11.584 2.352 ( 8.740 -2.895 -2.895) 9.651 13.383 ( -27.133 20.170 20.170) 39.369 14.508 ( 12.791 19.356 19.356) 30.215 16.824 ( 4.908 -39.966 -39.966) 56.734 ======================= Grid point 552 (68/84) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.296 8.199 8.199) 11.599 1.710 ( -0.093 8.124 8.124) 11.489 2.474 ( 2.931 -3.203 -3.203) 5.395 12.931 ( -12.766 13.658 13.658) 23.153 14.690 ( 4.467 18.719 18.719) 26.847 16.937 ( 3.775 -36.209 -36.209) 51.346 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -1.054 -1.054 17.840) 17.902 1.979 ( 6.716 6.716 -1.681) 9.646 2.119 ( 5.130 5.130 -2.444) 7.656 14.213 ( -2.268 -2.268 42.973) 43.092 14.468 ( 14.949 14.949 24.241) 32.165 16.170 ( -18.933 -18.933 -41.064) 49.022 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -0.692 -1.084 17.637) 17.684 2.003 ( -0.669 13.250 -1.758) 13.383 2.295 ( 8.005 -2.389 -2.743) 8.793 13.768 ( -29.523 14.704 37.333) 49.815 14.813 ( 14.431 8.996 27.149) 32.035 16.088 ( 5.262 -27.439 -22.426) 35.826 ======================= Grid point 565 (71/84) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.205 -1.064 17.413) 17.447 1.992 ( -0.285 13.177 -1.636) 13.281 2.409 ( 2.760 -2.924 -2.878) 4.945 13.281 ( -13.523 19.583 33.947) 41.458 15.020 ( 5.122 12.119 27.281) 30.288 16.204 ( 3.660 -32.899 -11.436) 35.021 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -0.730 -0.730 17.561) 17.591 2.206 ( 4.163 4.163 -2.080) 6.244 2.274 ( 2.407 2.407 -2.622) 4.297 13.873 ( -5.512 -5.512 49.103) 49.718 14.956 ( 8.622 8.622 26.217) 28.914 15.748 ( -7.758 -7.758 0.348) 10.977 ======================= Grid point 578 (73/84) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -0.226 -0.796 17.401) 17.421 2.214 ( -0.372 8.076 -2.128) 8.360 2.357 ( 2.541 -1.989 -2.535) 4.104 13.697 ( -6.648 18.764 51.754) 55.450 15.168 ( 8.466 2.358 30.234) 31.486 15.637 ( -3.928 -20.530 12.263) 24.234 ======================= Grid point 591 (74/84) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.268 -0.268 17.260) 17.264 2.322 ( 1.422 1.422 -2.261) 3.026 2.332 ( 0.553 0.553 -2.337) 2.464 13.983 ( 7.373 7.373 64.068) 64.911 15.193 ( 2.857 2.857 28.520) 28.805 15.340 ( -9.731 -9.731 26.871) 30.190 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 3.798 3.798 3.798) 6.578 1.945 ( 3.798 3.798 3.798) 6.578 2.099 ( 2.441 2.441 2.441) 4.228 14.949 ( 18.021 18.021 18.021) 31.213 14.949 ( 18.021 18.021 18.021) 31.213 15.378 ( -21.617 -21.617 -21.617) 37.441 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -1.057 6.302 6.302) 8.975 1.997 ( -0.339 5.263 5.263) 7.451 2.243 ( 7.550 -2.188 -2.188) 8.159 14.450 ( -30.524 26.549 26.549) 48.388 15.323 ( 14.239 18.262 18.262) 29.492 15.690 ( 20.771 -11.535 -11.535) 26.411 ======================= Grid point 734 (77/84) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -0.374 6.226 6.226) 8.814 1.990 ( -0.194 5.294 5.294) 7.490 2.351 ( 2.660 -2.569 -2.569) 4.503 13.994 ( -11.798 34.145 34.145) 49.708 15.525 ( 4.975 19.567 19.567) 28.116 15.986 ( 7.269 -8.858 -8.858) 14.483 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -0.864 -0.864 12.999) 13.056 2.164 ( 4.023 4.023 -1.883) 5.993 2.224 ( 2.398 2.398 -2.136) 4.008 14.743 ( 0.408 0.408 33.267) 33.272 15.489 ( 9.592 9.592 24.200) 27.743 15.791 ( 10.376 10.376 4.149) 15.249 ======================= Grid point 747 (79/84) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -0.328 -0.872 12.879) 12.913 2.171 ( -0.337 7.719 -1.875) 7.950 2.306 ( 2.503 -1.723 -2.284) 3.801 14.663 ( -3.641 29.089 40.985) 50.390 15.747 ( 11.115 0.653 23.208) 25.740 15.895 ( -0.725 1.228 12.698) 12.778 ======================= Grid point 760 (80/84) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -0.354 -0.354 12.822) 12.832 2.276 ( 1.370 1.370 -2.087) 2.847 2.284 ( 0.635 0.635 -2.150) 2.330 15.125 ( 12.952 12.952 45.150) 48.724 15.752 ( 3.153 3.153 24.440) 24.843 15.870 ( -5.064 -5.064 23.155) 24.237 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 2.169 2.169 2.169) 3.756 2.130 ( 2.169 2.169 2.169) 3.756 2.198 ( 0.856 0.856 0.856) 1.483 15.228 ( 14.132 14.132 14.132) 24.478 15.924 ( 12.400 12.400 12.400) 21.477 15.924 ( 12.400 12.400 12.400) 21.477 ======================= Grid point 916 (82/84) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -0.454 3.819 3.819) 5.420 2.152 ( -0.275 2.672 2.672) 3.789 2.265 ( 2.417 -1.551 -1.551) 3.264 15.394 ( 3.307 29.397 29.397) 41.706 16.059 ( 3.823 8.867 8.867) 13.109 16.166 ( 6.044 10.380 10.380) 15.875 ======================= Grid point 929 (83/84) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -0.404 -0.404 7.767) 7.788 2.239 ( 1.316 1.316 -1.451) 2.360 2.246 ( 0.671 0.671 -1.488) 1.765 15.862 ( 14.251 14.251 26.620) 33.389 16.178 ( 2.644 2.644 16.028) 16.459 16.258 ( -0.428 -0.428 13.288) 13.301 ======================= Grid point 1098 (84/84) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.15e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 0.682 0.682 0.682) 1.181 2.218 ( 0.682 0.682 0.682) 1.181 2.226 ( 0.177 0.177 0.177) 0.307 16.259 ( 11.901 11.901 11.901) 20.613 16.403 ( 3.228 3.228 3.228) 5.590 16.403 ( 3.228 3.228 3.228) 5.590 =================== 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 3/13182 10.0 149.447 149.447 149.447 0.000 0.000 0.000 3/13182 20.0 69.509 69.509 69.509 0.000 0.000 0.000 3/13182 30.0 46.527 46.527 46.527 0.000 0.000 0.000 3/13182 40.0 35.704 35.704 35.704 0.000 0.000 0.000 3/13182 50.0 29.077 29.077 29.077 0.000 0.000 0.000 3/13182 60.0 24.469 24.469 24.469 0.000 0.000 0.000 3/13182 70.0 20.990 20.990 20.990 0.000 0.000 0.000 3/13182 80.0 18.208 18.208 18.208 0.000 0.000 0.000 3/13182 90.0 15.908 15.908 15.908 0.000 0.000 0.000 3/13182 100.0 13.978 13.978 13.978 0.000 0.000 0.000 3/13182 110.0 12.354 12.354 12.354 0.000 0.000 0.000 3/13182 120.0 10.988 10.988 10.988 0.000 0.000 0.000 3/13182 130.0 9.840 9.840 9.840 0.000 0.000 0.000 3/13182 140.0 8.873 8.873 8.873 -0.000 0.000 0.000 3/13182 150.0 8.057 8.057 8.057 -0.000 0.000 0.000 3/13182 160.0 7.364 7.364 7.364 -0.000 0.000 0.000 3/13182 170.0 6.773 6.773 6.773 -0.000 0.000 0.000 3/13182 180.0 6.265 6.265 6.265 -0.000 0.000 0.000 3/13182 190.0 5.826 5.826 5.826 -0.000 0.000 0.000 3/13182 200.0 5.444 5.444 5.444 -0.000 0.000 0.000 3/13182 210.0 5.109 5.109 5.109 -0.000 0.000 0.000 3/13182 220.0 4.814 4.814 4.814 -0.000 0.000 0.000 3/13182 230.0 4.551 4.551 4.551 -0.000 0.000 0.000 3/13182 240.0 4.317 4.317 4.317 -0.000 0.000 0.000 3/13182 250.0 4.106 4.106 4.106 -0.000 0.000 0.000 3/13182 260.0 3.916 3.916 3.916 -0.000 0.000 0.000 3/13182 270.0 3.744 3.744 3.744 -0.000 0.000 0.000 3/13182 280.0 3.587 3.587 3.587 -0.000 0.000 0.000 3/13182 290.0 3.443 3.443 3.443 -0.000 0.000 0.000 3/13182 300.0 3.311 3.311 3.311 -0.000 0.000 0.000 3/13182 310.0 3.189 3.189 3.189 -0.000 0.000 0.000 3/13182 320.0 3.077 3.077 3.077 -0.000 0.000 0.000 3/13182 330.0 2.972 2.972 2.972 -0.000 0.000 0.000 3/13182 340.0 2.875 2.875 2.875 -0.000 0.000 0.000 3/13182 350.0 2.784 2.784 2.784 -0.000 0.000 0.000 3/13182 360.0 2.699 2.699 2.699 -0.000 0.000 0.000 3/13182 370.0 2.619 2.619 2.619 -0.000 0.000 0.000 3/13182 380.0 2.544 2.544 2.544 -0.000 0.000 0.000 3/13182 390.0 2.474 2.474 2.474 -0.000 0.000 0.000 3/13182 400.0 2.407 2.407 2.407 -0.000 0.000 0.000 3/13182 410.0 2.344 2.344 2.344 -0.000 0.000 0.000 3/13182 420.0 2.285 2.285 2.285 -0.000 0.000 0.000 3/13182 430.0 2.228 2.228 2.228 -0.000 0.000 0.000 3/13182 440.0 2.174 2.174 2.174 -0.000 0.000 0.000 3/13182 450.0 2.123 2.123 2.123 -0.000 0.000 0.000 3/13182 460.0 2.075 2.075 2.075 -0.000 0.000 0.000 3/13182 470.0 2.028 2.028 2.028 -0.000 0.000 0.000 3/13182 480.0 1.984 1.984 1.984 -0.000 0.000 0.000 3/13182 490.0 1.941 1.941 1.941 -0.000 0.000 0.000 3/13182 500.0 1.901 1.901 1.901 -0.000 0.000 0.000 3/13182 510.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/13182 520.0 1.825 1.825 1.825 -0.000 0.000 0.000 3/13182 530.0 1.789 1.789 1.789 -0.000 0.000 0.000 3/13182 540.0 1.755 1.755 1.755 -0.000 0.000 0.000 3/13182 550.0 1.722 1.722 1.722 -0.000 0.000 0.000 3/13182 560.0 1.690 1.690 1.690 -0.000 0.000 0.000 3/13182 570.0 1.659 1.659 1.659 -0.000 0.000 0.000 3/13182 580.0 1.630 1.630 1.630 -0.000 0.000 0.000 3/13182 590.0 1.601 1.601 1.601 -0.000 0.000 0.000 3/13182 600.0 1.574 1.574 1.574 -0.000 0.000 0.000 3/13182 610.0 1.547 1.547 1.547 -0.000 0.000 0.000 3/13182 620.0 1.522 1.522 1.522 -0.000 0.000 0.000 3/13182 630.0 1.497 1.497 1.497 -0.000 0.000 0.000 3/13182 640.0 1.473 1.473 1.473 -0.000 0.000 0.000 3/13182 650.0 1.450 1.450 1.450 -0.000 0.000 0.000 3/13182 660.0 1.427 1.427 1.427 -0.000 0.000 0.000 3/13182 670.0 1.406 1.406 1.406 -0.000 0.000 0.000 3/13182 680.0 1.385 1.385 1.385 -0.000 0.000 0.000 3/13182 690.0 1.364 1.364 1.364 -0.000 0.000 0.000 3/13182 700.0 1.344 1.344 1.344 -0.000 0.000 0.000 3/13182 710.0 1.325 1.325 1.325 -0.000 0.000 0.000 3/13182 720.0 1.306 1.306 1.306 -0.000 0.000 0.000 3/13182 730.0 1.288 1.288 1.288 -0.000 0.000 0.000 3/13182 740.0 1.270 1.270 1.270 -0.000 0.000 0.000 3/13182 750.0 1.253 1.253 1.253 -0.000 0.000 0.000 3/13182 760.0 1.236 1.236 1.236 -0.000 0.000 0.000 3/13182 770.0 1.220 1.220 1.220 -0.000 0.000 0.000 3/13182 780.0 1.204 1.204 1.204 -0.000 0.000 0.000 3/13182 790.0 1.189 1.189 1.189 -0.000 0.000 0.000 3/13182 800.0 1.174 1.174 1.174 -0.000 0.000 0.000 3/13182 810.0 1.159 1.159 1.159 -0.000 0.000 0.000 3/13182 820.0 1.145 1.145 1.145 -0.000 0.000 0.000 3/13182 830.0 1.131 1.131 1.131 -0.000 0.000 0.000 3/13182 840.0 1.117 1.117 1.117 -0.000 0.000 0.000 3/13182 850.0 1.104 1.104 1.104 -0.000 0.000 0.000 3/13182 860.0 1.091 1.091 1.091 -0.000 0.000 0.000 3/13182 870.0 1.078 1.078 1.078 -0.000 0.000 0.000 3/13182 880.0 1.066 1.066 1.066 -0.000 0.000 0.000 3/13182 890.0 1.053 1.053 1.053 -0.000 0.000 0.000 3/13182 900.0 1.042 1.042 1.042 -0.000 0.000 0.000 3/13182 910.0 1.030 1.030 1.030 -0.000 0.000 0.000 3/13182 920.0 1.019 1.019 1.019 -0.000 0.000 0.000 3/13182 930.0 1.008 1.008 1.008 -0.000 0.000 0.000 3/13182 940.0 0.997 0.997 0.997 -0.000 0.000 0.000 3/13182 950.0 0.986 0.986 0.986 -0.000 0.000 0.000 3/13182 960.0 0.976 0.976 0.976 -0.000 0.000 0.000 3/13182 970.0 0.966 0.966 0.966 -0.000 0.000 0.000 3/13182 980.0 0.956 0.956 0.956 -0.000 0.000 0.000 3/13182 990.0 0.946 0.946 0.946 -0.000 0.000 0.000 3/13182 1000.0 0.937 0.937 0.937 -0.000 0.000 0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:45:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|