----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:06:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.386637075000001 4.386637075000001 3.677930895000000 b 4.386637075000001 -4.386637075000001 3.677930895000000 c 4.386637075000001 4.386637075000001 -3.677930895000000 Atomic positions (fractional): *1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 *3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *5 Te 0.32709763716202 0.17290236283798 0.50000000000000 127.600 6 Te 0.17290236283798 0.67290236283798 0.84580472567595 127.600 7 Te 0.82709763716202 0.32709763716202 0.15419527432405 127.600 8 Te 0.67290236283798 0.82709763716202 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.773274150000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.773274150000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.355861790000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 2 3 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 2 *5 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 3 6 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 4 7 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 3 8 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 4 *9 Te 0.17290236283798 0.32709763716202 0.00000000000000 127.600 > 5 10 Te 0.67290236283798 0.17290236283798 0.00000000000000 127.600 > 6 11 Te 0.82709763716202 0.32709763716202 0.50000000000000 127.600 > 7 12 Te 0.32709763716202 0.17290236283798 0.50000000000000 127.600 > 8 13 Te 0.67290236283798 0.82709763716202 0.50000000000000 127.600 > 5 14 Te 0.17290236283798 0.67290236283798 0.50000000000000 127.600 > 6 15 Te 0.32709763716202 0.82709763716202 0.00000000000000 127.600 > 7 16 Te 0.82709763716202 0.67290236283798 0.00000000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.546548300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.546548300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.711723579999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 2 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 2 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 2 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 2 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 2 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 2 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 2 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 2 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 2 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 2 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 2 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 2 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 2 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 2 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 2 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 2 *33 In 0.25000000000000 0.00000000000000 0.37500000000000 114.818 > 3 34 In 0.75000000000000 0.00000000000000 0.37500000000000 114.818 > 3 35 In 0.25000000000000 0.50000000000000 0.37500000000000 114.818 > 3 36 In 0.75000000000000 0.50000000000000 0.37500000000000 114.818 > 3 37 In 0.25000000000000 0.00000000000000 0.87500000000000 114.818 > 3 38 In 0.75000000000000 0.00000000000000 0.87500000000000 114.818 > 3 39 In 0.25000000000000 0.50000000000000 0.87500000000000 114.818 > 3 40 In 0.75000000000000 0.50000000000000 0.87500000000000 114.818 > 3 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 4 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 4 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 4 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 4 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 4 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 4 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 4 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 4 49 In 0.00000000000000 0.25000000000000 0.12500000000000 114.818 > 3 50 In 0.50000000000000 0.25000000000000 0.12500000000000 114.818 > 3 51 In 0.00000000000000 0.75000000000000 0.12500000000000 114.818 > 3 52 In 0.50000000000000 0.75000000000000 0.12500000000000 114.818 > 3 53 In 0.00000000000000 0.25000000000000 0.62500000000000 114.818 > 3 54 In 0.50000000000000 0.25000000000000 0.62500000000000 114.818 > 3 55 In 0.00000000000000 0.75000000000000 0.62500000000000 114.818 > 3 56 In 0.50000000000000 0.75000000000000 0.62500000000000 114.818 > 3 57 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 4 58 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 4 59 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 4 60 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 4 61 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 4 62 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 4 63 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 4 64 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 4 *65 Te 0.08645118141899 0.16354881858101 0.00000000000000 127.600 > 5 66 Te 0.58645118141899 0.16354881858101 0.00000000000000 127.600 > 5 67 Te 0.08645118141899 0.66354881858101 0.00000000000000 127.600 > 5 68 Te 0.58645118141899 0.66354881858101 0.00000000000000 127.600 > 5 69 Te 0.08645118141899 0.16354881858101 0.50000000000000 127.600 > 5 70 Te 0.58645118141899 0.16354881858101 0.50000000000000 127.600 > 5 71 Te 0.08645118141899 0.66354881858101 0.50000000000000 127.600 > 5 72 Te 0.58645118141899 0.66354881858101 0.50000000000000 127.600 > 5 73 Te 0.33645118141899 0.08645118141899 0.00000000000000 127.600 > 6 74 Te 0.83645118141899 0.08645118141899 0.00000000000000 127.600 > 6 75 Te 0.33645118141899 0.58645118141899 0.00000000000000 127.600 > 6 76 Te 0.83645118141899 0.58645118141899 0.00000000000000 127.600 > 6 77 Te 0.33645118141899 0.08645118141899 0.50000000000000 127.600 > 6 78 Te 0.83645118141899 0.08645118141899 0.50000000000000 127.600 > 6 79 Te 0.33645118141899 0.58645118141899 0.50000000000000 127.600 > 6 80 Te 0.83645118141899 0.58645118141899 0.50000000000000 127.600 > 6 81 Te 0.41354881858101 0.16354881858101 0.25000000000000 127.600 > 7 82 Te 0.91354881858101 0.16354881858101 0.25000000000000 127.600 > 7 83 Te 0.41354881858101 0.66354881858101 0.25000000000000 127.600 > 7 84 Te 0.91354881858101 0.66354881858101 0.25000000000000 127.600 > 7 85 Te 0.41354881858101 0.16354881858101 0.75000000000000 127.600 > 7 86 Te 0.91354881858101 0.16354881858101 0.75000000000000 127.600 > 7 87 Te 0.41354881858101 0.66354881858101 0.75000000000000 127.600 > 7 88 Te 0.91354881858101 0.66354881858101 0.75000000000000 127.600 > 7 89 Te 0.16354881858101 0.08645118141899 0.25000000000000 127.600 > 8 90 Te 0.66354881858101 0.08645118141899 0.25000000000000 127.600 > 8 91 Te 0.16354881858101 0.58645118141899 0.25000000000000 127.600 > 8 92 Te 0.66354881858101 0.58645118141899 0.25000000000000 127.600 > 8 93 Te 0.16354881858101 0.08645118141899 0.75000000000000 127.600 > 8 94 Te 0.66354881858101 0.08645118141899 0.75000000000000 127.600 > 8 95 Te 0.16354881858101 0.58645118141899 0.75000000000000 127.600 > 8 96 Te 0.66354881858101 0.58645118141899 0.75000000000000 127.600 > 8 97 Te 0.33645118141899 0.41354881858101 0.25000000000000 127.600 > 5 98 Te 0.83645118141899 0.41354881858101 0.25000000000000 127.600 > 5 99 Te 0.33645118141899 0.91354881858101 0.25000000000000 127.600 > 5 100 Te 0.83645118141899 0.91354881858101 0.25000000000000 127.600 > 5 101 Te 0.33645118141899 0.41354881858101 0.75000000000000 127.600 > 5 102 Te 0.83645118141899 0.41354881858101 0.75000000000000 127.600 > 5 103 Te 0.33645118141899 0.91354881858101 0.75000000000000 127.600 > 5 104 Te 0.83645118141899 0.91354881858101 0.75000000000000 127.600 > 5 105 Te 0.08645118141899 0.33645118141899 0.25000000000000 127.600 > 6 106 Te 0.58645118141899 0.33645118141899 0.25000000000000 127.600 > 6 107 Te 0.08645118141899 0.83645118141899 0.25000000000000 127.600 > 6 108 Te 0.58645118141899 0.83645118141899 0.25000000000000 127.600 > 6 109 Te 0.08645118141899 0.33645118141899 0.75000000000000 127.600 > 6 110 Te 0.58645118141899 0.33645118141899 0.75000000000000 127.600 > 6 111 Te 0.08645118141899 0.83645118141899 0.75000000000000 127.600 > 6 112 Te 0.58645118141899 0.83645118141899 0.75000000000000 127.600 > 6 113 Te 0.16354881858101 0.41354881858101 0.00000000000000 127.600 > 7 114 Te 0.66354881858101 0.41354881858101 0.00000000000000 127.600 > 7 115 Te 0.16354881858101 0.91354881858101 0.00000000000000 127.600 > 7 116 Te 0.66354881858101 0.91354881858101 0.00000000000000 127.600 > 7 117 Te 0.16354881858101 0.41354881858101 0.50000000000000 127.600 > 7 118 Te 0.66354881858101 0.41354881858101 0.50000000000000 127.600 > 7 119 Te 0.16354881858101 0.91354881858101 0.50000000000000 127.600 > 7 120 Te 0.66354881858101 0.91354881858101 0.50000000000000 127.600 > 7 121 Te 0.41354881858101 0.33645118141899 0.00000000000000 127.600 > 8 122 Te 0.91354881858101 0.33645118141899 0.00000000000000 127.600 > 8 123 Te 0.41354881858101 0.83645118141899 0.00000000000000 127.600 > 8 124 Te 0.91354881858101 0.83645118141899 0.00000000000000 127.600 > 8 125 Te 0.41354881858101 0.33645118141899 0.50000000000000 127.600 > 8 126 Te 0.91354881858101 0.33645118141899 0.50000000000000 127.600 > 8 127 Te 0.41354881858101 0.83645118141899 0.50000000000000 127.600 > 8 128 Te 0.91354881858101 0.83645118141899 0.50000000000000 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6321062 0.0000000 0.0000000 0.0000000 6.6321062 0.0000000 0.0000000 0.0000000 9.4170220 -------------------------- Born effective charges -------------------------- 1 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 2 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 3 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 4 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 5 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 6 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 7 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 8 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 368 Number of blocks in projector: 368 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.264 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.271 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 368 Number of blocks in projector: 368 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:06:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:06:54]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.386637075000001 4.386637075000001 3.677930895000000 b 4.386637075000001 -4.386637075000001 3.677930895000000 c 4.386637075000001 4.386637075000001 -3.677930895000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 5 Te 0.32709763716202 0.17290236283798 0.50000000000000 127.600 6 Te 0.17290236283798 0.67290236283798 0.84580472567595 127.600 7 Te 0.82709763716202 0.32709763716202 0.15419527432405 127.600 8 Te 0.67290236283798 0.82709763716202 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.546548300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.546548300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.711723579999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 9 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 9 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 9 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 9 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 9 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 9 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 9 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 9 33 In 0.25000000000000 0.00000000000000 0.37500000000000 114.818 > 33 34 In 0.75000000000000 0.00000000000000 0.37500000000000 114.818 > 33 35 In 0.25000000000000 0.50000000000000 0.37500000000000 114.818 > 33 36 In 0.75000000000000 0.50000000000000 0.37500000000000 114.818 > 33 37 In 0.25000000000000 0.00000000000000 0.87500000000000 114.818 > 33 38 In 0.75000000000000 0.00000000000000 0.87500000000000 114.818 > 33 39 In 0.25000000000000 0.50000000000000 0.87500000000000 114.818 > 33 40 In 0.75000000000000 0.50000000000000 0.87500000000000 114.818 > 33 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 41 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 41 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 41 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 41 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 41 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 41 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 41 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 41 49 In 0.00000000000000 0.25000000000000 0.12500000000000 114.818 > 33 50 In 0.50000000000000 0.25000000000000 0.12500000000000 114.818 > 33 51 In 0.00000000000000 0.75000000000000 0.12500000000000 114.818 > 33 52 In 0.50000000000000 0.75000000000000 0.12500000000000 114.818 > 33 53 In 0.00000000000000 0.25000000000000 0.62500000000000 114.818 > 33 54 In 0.50000000000000 0.25000000000000 0.62500000000000 114.818 > 33 55 In 0.00000000000000 0.75000000000000 0.62500000000000 114.818 > 33 56 In 0.50000000000000 0.75000000000000 0.62500000000000 114.818 > 33 57 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 41 58 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 41 59 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 41 60 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 41 61 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 41 62 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 41 63 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 41 64 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 41 65 Te 0.08645118141899 0.16354881858101 0.00000000000000 127.600 > 65 66 Te 0.58645118141899 0.16354881858101 0.00000000000000 127.600 > 65 67 Te 0.08645118141899 0.66354881858101 0.00000000000000 127.600 > 65 68 Te 0.58645118141899 0.66354881858101 0.00000000000000 127.600 > 65 69 Te 0.08645118141899 0.16354881858101 0.50000000000000 127.600 > 65 70 Te 0.58645118141899 0.16354881858101 0.50000000000000 127.600 > 65 71 Te 0.08645118141899 0.66354881858101 0.50000000000000 127.600 > 65 72 Te 0.58645118141899 0.66354881858101 0.50000000000000 127.600 > 65 73 Te 0.33645118141899 0.08645118141899 0.00000000000000 127.600 > 73 74 Te 0.83645118141899 0.08645118141899 0.00000000000000 127.600 > 73 75 Te 0.33645118141899 0.58645118141899 0.00000000000000 127.600 > 73 76 Te 0.83645118141899 0.58645118141899 0.00000000000000 127.600 > 73 77 Te 0.33645118141899 0.08645118141899 0.50000000000000 127.600 > 73 78 Te 0.83645118141899 0.08645118141899 0.50000000000000 127.600 > 73 79 Te 0.33645118141899 0.58645118141899 0.50000000000000 127.600 > 73 80 Te 0.83645118141899 0.58645118141899 0.50000000000000 127.600 > 73 81 Te 0.41354881858101 0.16354881858101 0.25000000000000 127.600 > 81 82 Te 0.91354881858101 0.16354881858101 0.25000000000000 127.600 > 81 83 Te 0.41354881858101 0.66354881858101 0.25000000000000 127.600 > 81 84 Te 0.91354881858101 0.66354881858101 0.25000000000000 127.600 > 81 85 Te 0.41354881858101 0.16354881858101 0.75000000000000 127.600 > 81 86 Te 0.91354881858101 0.16354881858101 0.75000000000000 127.600 > 81 87 Te 0.41354881858101 0.66354881858101 0.75000000000000 127.600 > 81 88 Te 0.91354881858101 0.66354881858101 0.75000000000000 127.600 > 81 89 Te 0.16354881858101 0.08645118141899 0.25000000000000 127.600 > 89 90 Te 0.66354881858101 0.08645118141899 0.25000000000000 127.600 > 89 91 Te 0.16354881858101 0.58645118141899 0.25000000000000 127.600 > 89 92 Te 0.66354881858101 0.58645118141899 0.25000000000000 127.600 > 89 93 Te 0.16354881858101 0.08645118141899 0.75000000000000 127.600 > 89 94 Te 0.66354881858101 0.08645118141899 0.75000000000000 127.600 > 89 95 Te 0.16354881858101 0.58645118141899 0.75000000000000 127.600 > 89 96 Te 0.66354881858101 0.58645118141899 0.75000000000000 127.600 > 89 97 Te 0.33645118141899 0.41354881858101 0.25000000000000 127.600 > 65 98 Te 0.83645118141899 0.41354881858101 0.25000000000000 127.600 > 65 99 Te 0.33645118141899 0.91354881858101 0.25000000000000 127.600 > 65 100 Te 0.83645118141899 0.91354881858101 0.25000000000000 127.600 > 65 101 Te 0.33645118141899 0.41354881858101 0.75000000000000 127.600 > 65 102 Te 0.83645118141899 0.41354881858101 0.75000000000000 127.600 > 65 103 Te 0.33645118141899 0.91354881858101 0.75000000000000 127.600 > 65 104 Te 0.83645118141899 0.91354881858101 0.75000000000000 127.600 > 65 105 Te 0.08645118141899 0.33645118141899 0.25000000000000 127.600 > 73 106 Te 0.58645118141899 0.33645118141899 0.25000000000000 127.600 > 73 107 Te 0.08645118141899 0.83645118141899 0.25000000000000 127.600 > 73 108 Te 0.58645118141899 0.83645118141899 0.25000000000000 127.600 > 73 109 Te 0.08645118141899 0.33645118141899 0.75000000000000 127.600 > 73 110 Te 0.58645118141899 0.33645118141899 0.75000000000000 127.600 > 73 111 Te 0.08645118141899 0.83645118141899 0.75000000000000 127.600 > 73 112 Te 0.58645118141899 0.83645118141899 0.75000000000000 127.600 > 73 113 Te 0.16354881858101 0.41354881858101 0.00000000000000 127.600 > 81 114 Te 0.66354881858101 0.41354881858101 0.00000000000000 127.600 > 81 115 Te 0.16354881858101 0.91354881858101 0.00000000000000 127.600 > 81 116 Te 0.66354881858101 0.91354881858101 0.00000000000000 127.600 > 81 117 Te 0.16354881858101 0.41354881858101 0.50000000000000 127.600 > 81 118 Te 0.66354881858101 0.41354881858101 0.50000000000000 127.600 > 81 119 Te 0.16354881858101 0.91354881858101 0.50000000000000 127.600 > 81 120 Te 0.66354881858101 0.91354881858101 0.50000000000000 127.600 > 81 121 Te 0.41354881858101 0.33645118141899 0.00000000000000 127.600 > 89 122 Te 0.91354881858101 0.33645118141899 0.00000000000000 127.600 > 89 123 Te 0.41354881858101 0.83645118141899 0.00000000000000 127.600 > 89 124 Te 0.91354881858101 0.83645118141899 0.00000000000000 127.600 > 89 125 Te 0.41354881858101 0.33645118141899 0.50000000000000 127.600 > 89 126 Te 0.91354881858101 0.33645118141899 0.50000000000000 127.600 > 89 127 Te 0.41354881858101 0.83645118141899 0.50000000000000 127.600 > 89 128 Te 0.91354881858101 0.83645118141899 0.50000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6321062 0.0000000 0.0000000 0.0000000 6.6321062 0.0000000 0.0000000 0.0000000 9.4170220 -------------------------- Born effective charges -------------------------- 1 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 2 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 3 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 4 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 5 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 6 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 7 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 8 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) 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 05:07:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:07:00]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.386637075000001 4.386637075000001 3.677930895000000 b 4.386637075000001 -4.386637075000001 3.677930895000000 c 4.386637075000001 4.386637075000001 -3.677930895000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 5 Te 0.32709763716202 0.17290236283798 0.50000000000000 127.600 6 Te 0.17290236283798 0.67290236283798 0.84580472567595 127.600 7 Te 0.82709763716202 0.32709763716202 0.15419527432405 127.600 8 Te 0.67290236283798 0.82709763716202 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.546548300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 17.546548300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.711723579999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 9 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 9 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 9 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 9 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 9 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 9 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 9 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 9 33 In 0.25000000000000 0.00000000000000 0.37500000000000 114.818 > 33 34 In 0.75000000000000 0.00000000000000 0.37500000000000 114.818 > 33 35 In 0.25000000000000 0.50000000000000 0.37500000000000 114.818 > 33 36 In 0.75000000000000 0.50000000000000 0.37500000000000 114.818 > 33 37 In 0.25000000000000 0.00000000000000 0.87500000000000 114.818 > 33 38 In 0.75000000000000 0.00000000000000 0.87500000000000 114.818 > 33 39 In 0.25000000000000 0.50000000000000 0.87500000000000 114.818 > 33 40 In 0.75000000000000 0.50000000000000 0.87500000000000 114.818 > 33 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 41 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 41 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 41 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 41 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 41 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 41 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 41 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 41 49 In 0.00000000000000 0.25000000000000 0.12500000000000 114.818 > 33 50 In 0.50000000000000 0.25000000000000 0.12500000000000 114.818 > 33 51 In 0.00000000000000 0.75000000000000 0.12500000000000 114.818 > 33 52 In 0.50000000000000 0.75000000000000 0.12500000000000 114.818 > 33 53 In 0.00000000000000 0.25000000000000 0.62500000000000 114.818 > 33 54 In 0.50000000000000 0.25000000000000 0.62500000000000 114.818 > 33 55 In 0.00000000000000 0.75000000000000 0.62500000000000 114.818 > 33 56 In 0.50000000000000 0.75000000000000 0.62500000000000 114.818 > 33 57 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 41 58 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 41 59 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 41 60 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 41 61 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 41 62 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 41 63 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 41 64 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 41 65 Te 0.08645118141899 0.16354881858101 0.00000000000000 127.600 > 65 66 Te 0.58645118141899 0.16354881858101 0.00000000000000 127.600 > 65 67 Te 0.08645118141899 0.66354881858101 0.00000000000000 127.600 > 65 68 Te 0.58645118141899 0.66354881858101 0.00000000000000 127.600 > 65 69 Te 0.08645118141899 0.16354881858101 0.50000000000000 127.600 > 65 70 Te 0.58645118141899 0.16354881858101 0.50000000000000 127.600 > 65 71 Te 0.08645118141899 0.66354881858101 0.50000000000000 127.600 > 65 72 Te 0.58645118141899 0.66354881858101 0.50000000000000 127.600 > 65 73 Te 0.33645118141899 0.08645118141899 0.00000000000000 127.600 > 73 74 Te 0.83645118141899 0.08645118141899 0.00000000000000 127.600 > 73 75 Te 0.33645118141899 0.58645118141899 0.00000000000000 127.600 > 73 76 Te 0.83645118141899 0.58645118141899 0.00000000000000 127.600 > 73 77 Te 0.33645118141899 0.08645118141899 0.50000000000000 127.600 > 73 78 Te 0.83645118141899 0.08645118141899 0.50000000000000 127.600 > 73 79 Te 0.33645118141899 0.58645118141899 0.50000000000000 127.600 > 73 80 Te 0.83645118141899 0.58645118141899 0.50000000000000 127.600 > 73 81 Te 0.41354881858101 0.16354881858101 0.25000000000000 127.600 > 81 82 Te 0.91354881858101 0.16354881858101 0.25000000000000 127.600 > 81 83 Te 0.41354881858101 0.66354881858101 0.25000000000000 127.600 > 81 84 Te 0.91354881858101 0.66354881858101 0.25000000000000 127.600 > 81 85 Te 0.41354881858101 0.16354881858101 0.75000000000000 127.600 > 81 86 Te 0.91354881858101 0.16354881858101 0.75000000000000 127.600 > 81 87 Te 0.41354881858101 0.66354881858101 0.75000000000000 127.600 > 81 88 Te 0.91354881858101 0.66354881858101 0.75000000000000 127.600 > 81 89 Te 0.16354881858101 0.08645118141899 0.25000000000000 127.600 > 89 90 Te 0.66354881858101 0.08645118141899 0.25000000000000 127.600 > 89 91 Te 0.16354881858101 0.58645118141899 0.25000000000000 127.600 > 89 92 Te 0.66354881858101 0.58645118141899 0.25000000000000 127.600 > 89 93 Te 0.16354881858101 0.08645118141899 0.75000000000000 127.600 > 89 94 Te 0.66354881858101 0.08645118141899 0.75000000000000 127.600 > 89 95 Te 0.16354881858101 0.58645118141899 0.75000000000000 127.600 > 89 96 Te 0.66354881858101 0.58645118141899 0.75000000000000 127.600 > 89 97 Te 0.33645118141899 0.41354881858101 0.25000000000000 127.600 > 65 98 Te 0.83645118141899 0.41354881858101 0.25000000000000 127.600 > 65 99 Te 0.33645118141899 0.91354881858101 0.25000000000000 127.600 > 65 100 Te 0.83645118141899 0.91354881858101 0.25000000000000 127.600 > 65 101 Te 0.33645118141899 0.41354881858101 0.75000000000000 127.600 > 65 102 Te 0.83645118141899 0.41354881858101 0.75000000000000 127.600 > 65 103 Te 0.33645118141899 0.91354881858101 0.75000000000000 127.600 > 65 104 Te 0.83645118141899 0.91354881858101 0.75000000000000 127.600 > 65 105 Te 0.08645118141899 0.33645118141899 0.25000000000000 127.600 > 73 106 Te 0.58645118141899 0.33645118141899 0.25000000000000 127.600 > 73 107 Te 0.08645118141899 0.83645118141899 0.25000000000000 127.600 > 73 108 Te 0.58645118141899 0.83645118141899 0.25000000000000 127.600 > 73 109 Te 0.08645118141899 0.33645118141899 0.75000000000000 127.600 > 73 110 Te 0.58645118141899 0.33645118141899 0.75000000000000 127.600 > 73 111 Te 0.08645118141899 0.83645118141899 0.75000000000000 127.600 > 73 112 Te 0.58645118141899 0.83645118141899 0.75000000000000 127.600 > 73 113 Te 0.16354881858101 0.41354881858101 0.00000000000000 127.600 > 81 114 Te 0.66354881858101 0.41354881858101 0.00000000000000 127.600 > 81 115 Te 0.16354881858101 0.91354881858101 0.00000000000000 127.600 > 81 116 Te 0.66354881858101 0.91354881858101 0.00000000000000 127.600 > 81 117 Te 0.16354881858101 0.41354881858101 0.50000000000000 127.600 > 81 118 Te 0.66354881858101 0.41354881858101 0.50000000000000 127.600 > 81 119 Te 0.16354881858101 0.91354881858101 0.50000000000000 127.600 > 81 120 Te 0.66354881858101 0.91354881858101 0.50000000000000 127.600 > 81 121 Te 0.41354881858101 0.33645118141899 0.00000000000000 127.600 > 89 122 Te 0.91354881858101 0.33645118141899 0.00000000000000 127.600 > 89 123 Te 0.41354881858101 0.83645118141899 0.00000000000000 127.600 > 89 124 Te 0.91354881858101 0.83645118141899 0.00000000000000 127.600 > 89 125 Te 0.41354881858101 0.33645118141899 0.50000000000000 127.600 > 89 126 Te 0.91354881858101 0.33645118141899 0.50000000000000 127.600 > 89 127 Te 0.41354881858101 0.83645118141899 0.50000000000000 127.600 > 89 128 Te 0.91354881858101 0.83645118141899 0.50000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6321062 0.0000000 0.0000000 0.0000000 6.6321062 0.0000000 0.0000000 0.0000000 9.4170220 -------------------------- Born effective charges -------------------------- 1 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 2 Rb 1.3814453 0.0000000 0.0000000 0.0000000 1.3814453 0.0000000 0.0000000 0.0000000 1.0425362 3 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 4 In 2.0891929 0.0000000 0.0000000 0.0000000 2.0891929 0.0000000 0.0000000 0.0000000 3.9022242 5 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 6 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 7 Te -1.7353191 -0.2682071 0.0000000 -0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 8 Te -1.7353191 0.2682071 0.0000000 0.2682071 -1.7353191 0.0000000 0.0000000 0.0000000 -2.4723802 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 6 84 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 7 7 0 ] 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: 0.63, Number of G-points: 313, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 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 1.286 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 8.543 8.543 0.000) 12.082 0.338 ( 8.305 8.305 0.000) 11.745 0.614 ( 13.576 13.576 0.000) 19.199 1.292 ( 0.236 0.236 0.000) 0.334 1.357 ( 3.409 3.409 0.000) 4.821 1.538 ( -2.583 -2.583 0.000) 3.654 1.645 ( 1.907 1.907 0.000) 2.697 1.682 ( 1.983 1.983 0.000) 2.804 1.781 ( -0.137 -0.137 0.000) 0.193 1.991 ( -1.586 -1.586 0.000) 2.243 2.010 ( -0.708 -0.708 0.000) 1.001 2.214 ( 1.081 1.081 0.000) 1.528 2.529 ( 0.883 0.883 0.000) 1.249 2.790 ( -0.737 -0.737 0.000) 1.042 2.968 ( -5.005 -5.005 0.000) 7.078 3.046 ( 0.058 0.058 0.000) 0.082 3.233 ( 0.423 0.423 0.000) 0.599 3.727 ( 0.277 0.277 0.000) 0.392 4.005 ( -0.215 -0.215 0.000) 0.304 4.017 ( 0.330 0.330 0.000) 0.467 4.308 ( 0.180 0.180 0.000) 0.255 4.755 ( 0.269 0.269 0.000) 0.380 5.120 ( 0.370 0.370 0.000) 0.523 5.507 ( 0.306 0.306 0.000) 0.433 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 5.397 5.397 0.000) 7.633 0.660 ( 9.568 9.568 0.000) 13.531 0.962 ( 4.980 4.980 0.000) 7.042 1.297 ( -0.033 -0.033 0.000) 0.047 1.352 ( -6.702 -6.702 0.000) 9.478 1.506 ( 3.795 3.795 0.000) 5.366 1.779 ( 0.118 0.118 0.000) 0.166 1.789 ( 5.004 5.004 0.000) 7.077 1.892 ( 8.986 8.986 0.000) 12.708 1.916 ( -2.108 -2.108 0.000) 2.981 1.969 ( -1.307 -1.307 0.000) 1.849 2.191 ( -2.823 -2.823 0.000) 3.992 2.546 ( -0.990 -0.990 0.000) 1.400 2.714 ( -7.258 -7.258 0.000) 10.265 2.775 ( 0.209 0.209 0.000) 0.296 3.049 ( 0.029 0.029 0.000) 0.041 3.252 ( 0.501 0.501 0.000) 0.709 3.741 ( 0.420 0.420 0.000) 0.593 3.995 ( -0.246 -0.246 0.000) 0.348 4.027 ( 0.154 0.154 0.000) 0.217 4.317 ( 0.245 0.245 0.000) 0.347 4.758 ( -0.122 -0.122 0.000) 0.173 5.119 ( -0.473 -0.473 0.000) 0.668 5.526 ( 0.612 0.612 0.000) 0.866 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.088 ( -0.000 -0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.046 ( -0.000 -0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.308 ( -0.000 -0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 7.813 10.310) 12.936 0.435 ( 0.000 11.832 10.060) 15.530 0.681 ( -0.000 9.048 22.478) 24.230 1.318 ( 0.000 1.621 0.575) 1.720 1.326 ( 0.000 2.131 2.622) 3.379 1.590 ( 0.000 0.961 1.247) 1.574 1.593 ( -0.000 -3.087 -2.124) 3.747 1.660 ( 0.000 3.882 -0.688) 3.942 1.878 ( -0.000 -1.165 7.167) 7.261 2.000 ( -0.000 -2.879 -1.225) 3.129 2.022 ( -0.000 -1.459 1.288) 1.946 2.210 ( 0.000 3.515 0.792) 3.603 2.411 ( 0.000 1.235 -9.589) 9.668 2.763 ( -0.000 -2.853 -1.489) 3.218 2.854 ( 0.000 3.176 -7.190) 7.860 3.002 ( 0.000 -0.266 -4.310) 4.319 3.272 ( -0.000 0.369 3.811) 3.829 3.711 ( 0.000 -0.252 -1.153) 1.180 4.007 ( 0.000 0.007 -0.136) 0.136 4.010 ( 0.000 0.346 -0.128) 0.369 4.645 ( -0.000 -8.976 13.855) 16.509 4.783 ( 0.000 1.873 1.594) 2.459 5.104 ( -0.000 -2.430 1.047) 2.646 5.463 ( 0.000 0.274 -4.134) 4.143 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 5.439 8.546 6.949) 12.284 0.672 ( 3.494 7.724 12.491) 15.097 0.917 ( 1.966 9.138 5.272) 10.732 1.338 ( -1.265 -0.027 1.465) 1.936 1.389 ( 0.721 3.099 -1.877) 3.694 1.493 ( -3.306 -2.483 0.571) 4.173 1.690 ( 6.283 3.151 0.166) 7.031 1.777 ( 1.465 7.088 0.331) 7.245 1.852 ( -0.384 -0.836 6.863) 6.924 1.942 ( -0.168 -2.024 -3.189) 3.781 1.974 ( -1.207 -1.486 1.454) 2.404 2.269 ( -0.657 1.357 3.307) 3.635 2.453 ( 1.139 1.280 -7.648) 7.837 2.708 ( 1.432 -5.312 -2.019) 5.860 2.807 ( -4.323 -2.562 -4.942) 7.048 2.998 ( 0.589 -0.756 -4.638) 4.736 3.286 ( 0.408 0.582 3.850) 3.915 3.706 ( 0.029 -0.144 -2.367) 2.371 4.001 ( -0.513 0.054 -0.123) 0.530 4.024 ( 0.353 0.369 0.080) 0.517 4.505 ( -1.067 -3.375 15.193) 15.600 4.804 ( -2.199 2.693 1.680) 3.862 5.087 ( 0.203 -0.411 -2.527) 2.568 5.477 ( 0.514 0.664 -3.869) 3.960 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.732 3.547 11.796) 12.439 0.865 ( 8.878 5.211 4.569) 11.263 1.036 ( -0.174 0.904 1.200) 1.512 1.267 ( -6.291 -0.113 -0.481) 6.310 1.335 ( -5.571 1.893 1.345) 6.036 1.509 ( 2.057 1.645 -5.461) 6.063 1.782 ( -0.260 -0.574 -6.934) 6.962 1.844 ( -0.104 0.288 3.848) 3.861 1.865 ( -0.507 -1.151 0.404) 1.321 2.011 ( 3.203 4.737 4.135) 7.057 2.087 ( 9.054 7.584 0.946) 11.849 2.202 ( -4.159 -1.730 5.841) 7.376 2.424 ( -4.984 -5.893 -2.582) 8.138 2.566 ( -1.691 -3.066 -4.282) 5.531 2.749 ( 1.465 -1.304 -2.202) 2.949 2.995 ( 0.874 -1.019 -4.922) 5.102 3.302 ( 0.288 0.272 3.990) 4.009 3.708 ( 0.135 0.035 -3.654) 3.657 3.993 ( -0.523 0.273 -0.102) 0.598 4.032 ( 0.053 0.091 0.234) 0.256 4.460 ( -0.031 -0.823 12.505) 12.532 4.806 ( -2.757 2.633 1.984) 4.297 5.076 ( -0.383 -0.285 -3.025) 3.063 5.500 ( 0.432 0.498 -3.573) 3.633 ======================= Grid point 13 (8/64) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 6.884 9.534) 11.759 0.824 ( 0.000 11.096 7.028) 13.135 1.132 ( -0.000 -1.090 14.461) 14.502 1.323 ( -0.000 -1.217 -1.553) 1.973 1.394 ( -0.000 -1.036 -0.962) 1.414 1.565 ( 0.000 1.730 -3.594) 3.989 1.608 ( 0.000 4.940 6.490) 8.156 1.810 ( 0.000 5.346 2.617) 5.952 1.866 ( -0.000 -4.854 -3.451) 5.956 1.993 ( 0.000 -1.385 -2.423) 2.791 2.031 ( -0.000 -0.740 10.252) 10.279 2.280 ( 0.000 4.427 -6.665) 8.001 2.330 ( 0.000 4.687 2.721) 5.419 2.658 ( -0.000 -4.298 -1.912) 4.704 2.742 ( 0.000 -2.287 -5.018) 5.514 2.862 ( 0.000 -1.558 -8.249) 8.395 3.362 ( -0.000 0.847 4.087) 4.174 3.654 ( 0.000 -1.419 -3.161) 3.465 4.009 ( 0.000 0.234 0.264) 0.353 4.019 ( 0.000 0.530 0.108) 0.541 4.765 ( -0.000 -2.397 9.005) 9.319 4.860 ( 0.000 2.394 1.471) 2.810 5.081 ( -0.000 -3.460 2.645) 4.355 5.362 ( 0.000 1.174 -7.207) 7.302 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 3.713 5.565 7.813) 10.286 1.036 ( 1.350 8.791 6.978) 11.305 1.103 ( 0.514 -2.254 7.501) 7.849 1.294 ( -1.112 -1.093 -2.849) 3.248 1.367 ( 0.336 -0.845 -3.130) 3.259 1.513 ( -7.640 3.303 0.660) 8.350 1.682 ( -2.156 -1.770 -5.252) 5.947 1.813 ( -0.709 0.058 -2.631) 2.726 1.953 ( 6.721 4.421 0.278) 8.050 2.022 ( 1.308 1.967 10.271) 10.539 2.041 ( 1.892 2.638 3.321) 4.644 2.361 ( -0.113 3.349 -4.252) 5.413 2.377 ( -2.172 0.829 4.240) 4.836 2.559 ( -1.748 -5.609 -1.488) 6.060 2.663 ( 0.425 -3.708 -4.195) 5.616 2.836 ( 1.373 -2.470 -8.443) 8.904 3.384 ( 0.079 1.126 4.387) 4.529 3.627 ( -0.067 -1.048 -4.278) 4.405 4.007 ( -0.700 0.478 0.283) 0.894 4.032 ( 0.184 0.271 -0.034) 0.329 4.722 ( 0.412 -2.119 12.627) 12.810 4.892 ( -1.635 2.590 1.342) 3.344 5.028 ( -0.781 -1.271 -1.651) 2.225 5.394 ( 0.298 1.563 -6.369) 6.565 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.31 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 1.601 -1.601 5.466) 5.917 1.072 ( 1.370 -1.370 5.549) 5.878 1.160 ( -1.198 1.198 13.176) 13.285 1.254 ( -1.708 1.708 -4.318) 4.948 1.372 ( 0.747 -0.747 -7.998) 8.068 1.451 ( -7.535 7.535 1.040) 10.706 1.628 ( -1.080 1.080 -7.024) 7.188 1.783 ( -0.129 0.129 -4.591) 4.595 2.019 ( 1.166 -1.166 9.484) 9.626 2.126 ( -0.873 0.873 -1.731) 2.126 2.228 ( 2.209 -2.209 6.421) 7.141 2.255 ( -1.602 1.602 1.389) 2.657 2.400 ( -1.642 1.642 5.399) 5.877 2.430 ( -0.123 0.123 -5.610) 5.613 2.648 ( 2.829 -2.829 -3.596) 5.379 2.824 ( 2.318 -2.318 -8.691) 9.288 3.397 ( -0.589 0.589 4.587) 4.662 3.617 ( 0.338 -0.338 -4.868) 4.892 4.005 ( -0.698 0.698 0.300) 1.031 4.035 ( -0.066 0.066 -0.173) 0.196 4.706 ( 1.138 -1.138 13.698) 13.792 4.901 ( -2.449 2.449 1.938) 3.969 5.006 ( -0.000 0.000 -3.653) 3.653 5.415 ( -0.682 0.682 -6.004) 6.081 ======================= Grid point 19 (11/64) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -4.834 4.834 10.862) 12.834 0.688 ( -6.455 6.455 8.173) 12.253 1.142 ( 0.375 -0.375 20.527) 20.534 1.344 ( 0.463 -0.463 1.152) 1.325 1.380 ( 0.224 -0.224 0.610) 0.687 1.504 ( 1.695 -1.695 -3.928) 4.602 1.622 ( -4.803 4.803 1.303) 6.916 1.729 ( -1.707 1.707 3.438) 4.200 1.947 ( 2.475 -2.475 -0.701) 3.569 1.992 ( 2.477 -2.477 -0.663) 3.566 2.053 ( 0.143 -0.143 7.753) 7.756 2.227 ( -2.855 2.855 -8.717) 9.606 2.271 ( -3.590 3.590 2.011) 5.461 2.728 ( 0.946 -0.946 -2.989) 3.275 2.730 ( 1.548 -1.548 -4.180) 4.718 2.881 ( 0.084 -0.084 -8.210) 8.211 3.355 ( -0.383 0.383 3.991) 4.028 3.670 ( 0.763 -0.763 -2.636) 2.848 4.002 ( 0.201 -0.201 0.219) 0.358 4.017 ( -0.462 0.462 0.153) 0.670 4.802 ( 0.625 -0.625 6.021) 6.086 4.818 ( -0.409 0.409 2.634) 2.697 5.126 ( 3.466 -3.466 4.283) 6.510 5.352 ( -0.585 0.585 -7.625) 7.670 ======================= Grid point 20 (12/64) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 5.626 8.700) 10.361 1.111 ( 0.000 7.746 3.851) 8.650 1.136 ( -0.000 -5.122 -4.626) 6.901 1.196 ( -0.000 -4.852 -5.025) 6.985 1.466 ( -0.000 -0.575 8.313) 8.333 1.564 ( 0.000 3.333 -2.575) 4.212 1.692 ( -0.000 -4.433 1.953) 4.845 1.800 ( 0.000 0.389 -6.436) 6.448 1.862 ( -0.000 2.295 3.670) 4.328 1.947 ( 0.000 2.995 -5.207) 6.007 2.237 ( -0.000 0.007 9.391) 9.391 2.322 ( 0.000 3.283 -0.479) 3.318 2.472 ( 0.000 3.993 3.093) 5.051 2.536 ( -0.000 -4.287 -2.427) 4.927 2.603 ( -0.000 -3.406 -1.361) 3.668 2.656 ( 0.000 -1.507 -7.230) 7.385 3.465 ( -0.000 1.796 4.090) 4.467 3.546 ( 0.000 -1.856 -4.218) 4.609 4.022 ( 0.000 0.230 0.339) 0.410 4.027 ( 0.000 0.190 -0.166) 0.252 4.876 ( -0.000 0.285 3.482) 3.494 4.904 ( 0.000 0.794 -0.524) 0.951 5.092 ( -0.000 -4.382 6.938) 8.206 5.250 ( 0.000 3.292 -8.124) 8.766 ======================= Grid point 21 (13/64) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 1.215 -3.105 0.116) 3.336 1.089 ( 3.058 -2.998 -1.900) 4.685 1.164 ( 1.179 2.334 -2.956) 3.947 1.215 ( -1.225 2.526 1.221) 3.061 1.466 ( -0.419 2.335 8.339) 8.670 1.562 ( -5.249 -1.268 0.109) 5.401 1.620 ( -2.395 5.413 -1.068) 6.014 1.715 ( -5.730 0.043 -4.368) 7.205 2.005 ( 5.933 1.062 -1.931) 6.329 2.034 ( 4.057 -0.083 -6.221) 7.428 2.234 ( 0.587 -1.131 2.338) 2.662 2.358 ( 1.307 -0.903 0.769) 1.765 2.430 ( -2.870 -0.986 0.662) 3.106 2.529 ( 0.041 -2.650 1.930) 3.278 2.557 ( 0.551 1.813 2.728) 3.321 2.632 ( 0.475 -1.578 -4.688) 4.969 3.497 ( -0.670 1.701 4.235) 4.613 3.520 ( 0.227 -0.853 -4.296) 4.385 4.023 ( -0.366 0.362 0.222) 0.561 4.028 ( -0.183 0.039 -0.707) 0.731 4.884 ( 0.174 0.195 3.457) 3.466 4.926 ( 0.937 0.655 -1.903) 2.220 5.012 ( -0.595 -2.882 7.284) 7.856 5.305 ( -1.192 3.051 -7.018) 7.744 ======================= Grid point 24 (14/64) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -5.004 3.539 8.870) 10.782 0.973 ( -7.331 1.959 6.712) 10.131 1.244 ( 4.640 0.621 -4.028) 6.176 1.281 ( 3.229 -0.474 -3.935) 5.112 1.458 ( -0.154 -2.679 4.852) 5.545 1.479 ( -0.251 -2.342 6.991) 7.377 1.690 ( 4.499 -5.529 -1.145) 7.219 1.746 ( 0.941 -3.891 -6.789) 7.881 1.901 ( -3.950 6.341 2.735) 7.956 1.983 ( -1.627 5.970 1.694) 6.416 2.215 ( -3.173 -0.667 3.433) 4.722 2.266 ( -1.220 1.022 7.231) 7.404 2.400 ( -4.547 1.978 2.702) 5.647 2.604 ( 3.443 -0.950 -2.840) 4.563 2.634 ( 1.879 -1.825 -4.058) 4.830 2.687 ( 0.939 0.222 -9.713) 9.761 3.441 ( -0.929 0.293 3.829) 3.951 3.578 ( 1.818 -0.719 -3.988) 4.441 4.012 ( -0.106 -0.433 0.783) 0.901 4.026 ( -0.112 0.101 -0.052) 0.160 4.877 ( -0.273 0.616 2.935) 3.012 4.890 ( -1.056 0.337 1.366) 1.759 5.158 ( 4.240 -2.347 6.865) 8.404 5.203 ( -1.682 0.541 -9.212) 9.380 ======================= Grid point 26 (15/64) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 -5.423 -9.695) 11.109 0.954 ( -0.000 -8.125 -6.878) 10.645 1.237 ( 0.000 5.188 4.939) 7.163 1.285 ( 0.000 3.928 2.926) 4.898 1.477 ( 0.000 0.615 -10.135) 10.154 1.516 ( -0.000 -1.288 0.754) 1.493 1.769 ( 0.000 0.082 -8.564) 8.565 1.804 ( -0.000 0.563 8.831) 8.849 1.831 ( 0.000 2.591 -1.079) 2.807 1.883 ( -0.000 -3.605 1.769) 4.016 2.234 ( 0.000 -0.206 -9.624) 9.626 2.244 ( -0.000 -4.440 -1.357) 4.643 2.380 ( -0.000 -5.608 -2.776) 6.258 2.610 ( 0.000 3.380 3.219) 4.667 2.657 ( -0.000 2.061 3.573) 4.125 2.681 ( -0.000 1.082 9.668) 9.728 3.438 ( 0.000 -1.032 -3.871) 4.006 3.585 ( -0.000 2.106 3.930) 4.459 4.018 ( 0.000 -0.166 -0.607) 0.630 4.023 ( -0.000 -0.275 -0.247) 0.369 4.870 ( 0.000 -0.293 -3.017) 3.031 4.887 ( -0.000 -0.987 -1.179) 1.537 5.183 ( 0.000 5.029 -6.912) 8.548 5.197 ( -0.000 -2.235 9.610) 9.866 ======================= Grid point 27 (16/64) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 3.513 -3.513 -9.991) 11.158 0.859 ( 4.181 -4.181 -9.313) 11.031 1.308 ( -1.662 1.662 4.867) 5.404 1.319 ( -1.167 1.167 5.368) 5.616 1.479 ( -2.421 2.421 -3.375) 4.807 1.493 ( -1.211 1.211 -12.382) 12.499 1.736 ( 1.551 -1.551 -5.346) 5.779 1.774 ( -3.024 3.024 -0.835) 4.357 1.839 ( 1.955 -1.955 7.177) 7.691 1.960 ( 0.832 -0.832 -1.840) 2.184 2.162 ( 1.271 -1.271 -1.446) 2.307 2.256 ( 0.545 -0.545 -10.320) 10.349 2.307 ( 4.662 -4.662 -1.440) 6.748 2.656 ( -1.171 1.171 5.046) 5.311 2.658 ( -1.516 1.516 3.418) 4.034 2.697 ( -0.119 0.119 9.683) 9.685 3.429 ( 0.388 -0.388 -3.802) 3.842 3.607 ( -1.190 1.190 3.727) 4.089 4.012 ( -0.153 0.153 -0.797) 0.826 4.022 ( 0.250 -0.250 -0.356) 0.501 4.871 ( 0.417 -0.417 -2.848) 2.908 4.872 ( 0.522 -0.522 -2.259) 2.377 5.174 ( 0.833 -0.833 10.238) 10.306 5.238 ( -3.201 3.201 -6.150) 7.637 ======================= Grid point 29 (17/64) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 5.030 2.599 -8.216) 9.978 1.116 ( 6.957 0.550 -3.753) 7.924 1.151 ( -4.591 1.522 4.055) 6.312 1.205 ( -4.300 0.841 5.578) 7.093 1.452 ( -0.454 -1.331 -8.362) 8.480 1.525 ( 4.107 -4.009 -0.065) 5.740 1.610 ( -3.576 -6.201 -0.195) 7.161 1.726 ( -0.945 -4.317 7.050) 8.320 1.968 ( 2.797 7.167 -1.578) 7.854 2.017 ( 1.674 5.595 3.068) 6.597 2.243 ( 0.185 0.554 -8.886) 8.905 2.321 ( 3.570 -0.293 0.556) 3.625 2.461 ( 0.768 -0.818 -4.386) 4.527 2.541 ( -1.862 -0.242 1.047) 2.150 2.586 ( -3.040 -0.951 2.350) 3.958 2.662 ( -1.547 0.471 8.360) 8.515 3.465 ( 1.528 -0.074 -4.013) 4.294 3.544 ( -1.592 -0.163 4.215) 4.508 4.016 ( 0.329 -0.512 -0.595) 0.851 4.027 ( 0.030 -0.104 0.463) 0.475 4.881 ( 0.181 0.507 -3.247) 3.292 4.910 ( 1.001 0.618 0.186) 1.191 5.078 ( -3.955 -1.471 -7.647) 8.734 5.248 ( 2.808 -0.213 8.561) 9.012 ======================= Grid point 30 (18/64) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -2.677 2.677 -2.755) 4.682 1.152 ( -2.881 2.881 1.352) 4.293 1.174 ( 0.951 -0.951 1.275) 1.854 1.192 ( 0.348 -0.348 2.308) 2.359 1.453 ( 3.595 -3.595 2.357) 5.604 1.463 ( 1.480 -1.480 -13.412) 13.574 1.536 ( 4.979 -4.979 0.749) 7.081 1.661 ( 0.765 -0.765 8.295) 8.365 2.074 ( -2.272 2.272 3.074) 4.446 2.120 ( -2.904 2.904 -0.330) 4.120 2.252 ( -0.957 0.957 2.207) 2.589 2.365 ( 2.729 -2.729 1.298) 4.072 2.394 ( -1.582 1.582 -9.985) 10.232 2.515 ( 0.930 -0.930 -6.405) 6.539 2.575 ( -0.942 0.942 3.158) 3.428 2.646 ( -1.064 1.064 8.673) 8.803 3.481 ( 0.944 -0.944 -4.062) 4.276 3.527 ( -0.509 0.509 4.273) 4.333 4.014 ( 0.504 -0.504 -0.622) 0.946 4.024 ( 0.120 -0.120 0.888) 0.905 4.888 ( -0.195 0.195 -2.875) 2.888 4.942 ( -0.222 0.222 2.958) 2.975 5.007 ( -0.619 0.619 -10.769) 10.805 5.276 ( 1.750 -1.750 8.275) 8.637 ======================= Grid point 32 (19/64) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -4.710 -11.434) 12.366 0.626 ( -0.000 -8.796 -9.931) 13.266 1.146 ( 0.000 0.525 -23.011) 23.017 1.347 ( 0.000 1.122 -2.001) 2.294 1.384 ( -0.000 -1.847 -1.895) 2.647 1.544 ( -0.000 -0.469 4.295) 4.320 1.549 ( -0.000 -1.188 0.431) 1.264 1.711 ( -0.000 -4.379 -4.660) 6.394 1.975 ( 0.000 6.258 1.159) 6.365 2.037 ( 0.000 2.872 2.300) 3.679 2.043 ( 0.000 0.510 -9.553) 9.567 2.197 ( -0.000 -4.105 9.247) 10.117 2.228 ( -0.000 -5.936 -1.114) 6.040 2.723 ( 0.000 2.514 2.571) 3.596 2.756 ( -0.000 -0.367 4.022) 4.039 2.880 ( -0.000 0.415 8.162) 8.173 3.351 ( 0.000 -0.361 -3.994) 4.011 3.677 ( -0.000 0.877 2.350) 2.509 4.007 ( 0.000 -0.070 -0.214) 0.225 4.010 ( -0.000 -0.379 -0.169) 0.415 4.799 ( 0.000 1.093 -4.417) 4.550 4.823 ( 0.000 -1.450 -2.331) 2.745 5.166 ( 0.000 4.855 -4.827) 6.847 5.346 ( -0.000 -0.529 7.776) 7.794 ======================= Grid point 34 (20/64) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 6.321 4.892 -9.103) 12.114 0.852 ( 9.942 2.821 -6.298) 12.102 1.131 ( -0.847 -0.021 -14.397) 14.422 1.323 ( -1.620 0.110 1.344) 2.108 1.379 ( -0.183 -1.583 1.084) 1.927 1.483 ( -0.108 -4.688 1.439) 4.905 1.698 ( 1.544 4.147 -0.845) 4.505 1.773 ( 3.247 -1.454 0.807) 3.648 1.911 ( -0.496 3.345 -0.196) 3.387 1.971 ( 0.898 -0.990 -1.059) 1.706 2.044 ( -0.680 0.567 -8.888) 8.932 2.292 ( 3.735 1.330 6.992) 8.038 2.338 ( 3.028 0.603 -3.467) 4.643 2.658 ( -4.637 -0.599 2.840) 5.471 2.717 ( -1.761 -1.971 4.349) 5.089 2.871 ( -1.134 0.628 8.326) 8.426 3.366 ( 0.785 0.341 -4.062) 4.151 3.650 ( -1.223 -0.448 3.373) 3.616 4.001 ( 0.129 -0.549 -0.260) 0.621 4.026 ( 0.403 0.389 -0.070) 0.565 4.767 ( -2.432 0.192 -9.988) 10.282 4.846 ( 2.116 -1.248 -2.520) 3.519 5.064 ( -2.659 -1.541 -1.336) 3.351 5.368 ( 1.128 0.593 7.174) 7.286 ======================= Grid point 35 (21/64) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 3.234 6.900 -5.965) 9.677 1.064 ( 6.562 1.333 -4.157) 7.882 1.120 ( -0.895 1.241 -12.205) 12.301 1.261 ( -2.586 -2.465 -0.200) 3.578 1.354 ( 2.459 -7.304 -0.783) 7.747 1.381 ( -0.514 -0.082 6.405) 6.426 1.634 ( -1.604 -2.340 7.644) 8.154 1.793 ( -0.980 -1.087 4.641) 4.866 2.035 ( -0.552 0.733 -10.124) 10.165 2.074 ( 3.970 2.811 -2.241) 5.356 2.117 ( 7.127 7.402 -2.979) 10.699 2.323 ( -2.136 -2.274 -5.235) 6.094 2.366 ( 1.834 -0.534 2.251) 2.952 2.488 ( -5.620 -4.770 2.750) 7.868 2.687 ( -1.280 1.506 4.083) 4.536 2.862 ( -1.466 1.106 8.659) 8.852 3.385 ( 0.624 0.060 -4.222) 4.268 3.626 ( -0.592 -0.083 4.486) 4.525 3.994 ( 0.326 -0.546 -0.318) 0.711 4.034 ( 0.099 0.012 0.168) 0.195 4.733 ( -1.649 0.683 -13.924) 14.038 4.856 ( 2.072 -1.881 -3.119) 4.190 5.012 ( -0.706 -0.706 2.958) 3.122 5.400 ( 0.891 0.277 6.668) 6.733 ======================= Grid point 38 (22/64) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 -0.000 -13.825) 13.825 0.277 ( 0.000 -0.000 -13.825) 13.825 0.594 ( 0.000 -0.000 -29.952) 29.952 1.303 ( 0.000 -0.000 -1.832) 1.832 1.303 ( 0.000 -0.000 -1.832) 1.832 1.580 ( 0.000 -0.000 -3.294) 3.294 1.623 ( -0.000 0.000 2.968) 2.968 1.623 ( -0.000 0.000 2.968) 2.968 1.894 ( 0.000 -0.000 -5.868) 5.868 2.036 ( 0.000 -0.000 -1.489) 1.489 2.036 ( 0.000 -0.000 -1.489) 1.489 2.166 ( -0.000 0.000 1.308) 1.308 2.399 ( -0.000 0.000 10.450) 10.450 2.791 ( -0.000 0.000 1.551) 1.551 2.791 ( -0.000 0.000 1.551) 1.551 3.004 ( -0.000 0.000 4.235) 4.235 3.268 ( 0.000 -0.000 -3.840) 3.840 3.714 ( -0.000 0.000 0.884) 0.884 4.007 ( -0.000 0.000 0.166) 0.166 4.007 ( -0.000 0.000 0.166) 0.166 4.765 ( 0.000 -0.000 -1.725) 1.725 4.765 ( 0.000 -0.000 -1.725) 1.725 5.157 ( 0.000 -0.000 -2.392) 2.392 5.460 ( -0.000 0.000 4.206) 4.206 ======================= Grid point 39 (23/64) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 6.611 6.611 -9.646) 13.434 0.524 ( 7.408 7.408 -10.375) 14.744 0.752 ( 7.053 7.053 -16.055) 18.902 1.329 ( 0.682 0.682 -3.227) 3.368 1.341 ( 1.853 1.853 0.893) 2.768 1.549 ( -2.551 -2.551 0.215) 3.615 1.652 ( 2.347 2.347 2.583) 4.206 1.665 ( 2.870 2.870 -2.398) 4.714 1.868 ( -0.794 -0.794 -7.252) 7.338 1.981 ( -1.816 -1.816 2.333) 3.470 2.005 ( -1.504 -1.504 -1.236) 2.460 2.234 ( 2.035 2.035 -1.740) 3.363 2.427 ( 1.349 1.349 9.337) 9.530 2.774 ( -0.783 -0.783 1.619) 1.962 2.836 ( -1.191 -1.191 7.404) 7.594 3.004 ( 0.016 0.016 4.319) 4.319 3.276 ( 0.400 0.400 -3.771) 3.814 3.709 ( -0.155 -0.155 1.461) 1.477 4.002 ( -0.216 -0.216 0.167) 0.347 4.016 ( 0.409 0.409 0.039) 0.579 4.589 ( -4.976 -4.976 -16.565) 17.997 4.773 ( 0.320 0.320 -1.791) 1.847 5.096 ( -0.570 -0.570 0.993) 1.279 5.467 ( 0.369 0.369 4.078) 4.111 ======================= Grid point 40 (24/64) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 8.663 8.663 -6.033) 13.656 0.754 ( 4.677 4.677 -12.434) 14.084 0.971 ( 3.769 3.769 -2.008) 5.696 1.320 ( -0.894 -0.894 -1.450) 1.923 1.347 ( -4.752 -4.752 0.481) 6.737 1.473 ( 1.486 1.486 2.955) 3.626 1.777 ( 1.574 1.574 2.681) 3.485 1.843 ( 0.402 0.402 -2.792) 2.849 1.849 ( 4.092 4.092 -1.552) 5.991 1.950 ( 1.298 1.298 -0.107) 1.839 1.965 ( 2.266 2.266 -2.749) 4.223 2.245 ( -1.919 -1.919 -4.564) 5.310 2.470 ( 0.132 0.132 6.843) 6.846 2.671 ( -6.322 -6.322 3.667) 9.664 2.756 ( 0.113 0.113 1.972) 1.979 3.005 ( -0.010 -0.010 4.493) 4.493 3.295 ( 0.491 0.491 -3.769) 3.832 3.707 ( 0.045 0.045 2.979) 2.979 3.993 ( -0.240 -0.240 0.148) 0.370 4.029 ( 0.204 0.204 -0.175) 0.338 4.481 ( -1.288 -1.288 -14.092) 14.210 4.780 ( -0.009 -0.009 -2.108) 2.108 5.084 ( -0.429 -0.429 3.003) 3.063 5.489 ( 0.688 0.688 3.768) 3.891 ======================= Grid point 41 (25/64) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.000 -12.417) 12.417 1.018 ( -0.000 -0.000 -3.504) 3.504 1.044 ( 0.000 0.000 0.226) 0.226 1.117 ( 0.000 0.000 -2.901) 2.901 1.297 ( -0.000 -0.000 0.325) 0.325 1.530 ( 0.000 0.000 5.850) 5.850 1.776 ( 0.000 0.000 8.830) 8.830 1.847 ( 0.000 0.000 1.907) 1.907 1.853 ( 0.000 0.000 -6.954) 6.954 2.062 ( 0.000 0.000 -1.582) 1.582 2.133 ( -0.000 -0.000 -9.158) 9.158 2.271 ( 0.000 0.000 3.147) 3.147 2.287 ( -0.000 -0.000 -2.394) 2.394 2.553 ( 0.000 0.000 5.244) 5.244 2.766 ( 0.000 0.000 2.173) 2.173 3.003 ( 0.000 0.000 4.577) 4.577 3.305 ( 0.000 0.000 -3.785) 3.785 3.709 ( 0.000 0.000 3.749) 3.749 3.988 ( 0.000 0.000 0.128) 0.128 4.032 ( 0.000 0.000 -0.236) 0.236 4.460 ( 0.000 0.000 -12.533) 12.533 4.778 ( 0.000 0.000 -2.360) 2.360 5.071 ( 0.000 0.000 3.004) 3.004 5.505 ( 0.000 0.000 3.612) 3.612 ======================= Grid point 45 (26/64) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 12.183 0.000) 12.183 0.244 ( 0.000 12.505 0.000) 12.505 0.449 ( 0.000 22.777 0.000) 22.777 1.298 ( 0.000 1.147 0.000) 1.147 1.316 ( 0.000 2.998 0.000) 2.998 1.564 ( 0.000 1.759 0.000) 1.759 1.616 ( -0.000 -4.342 -0.000) 4.342 1.677 ( 0.000 2.784 0.000) 2.784 1.783 ( -0.000 -0.212 -0.000) 0.212 2.009 ( -0.000 -1.401 -0.000) 1.401 2.014 ( -0.000 -0.874 -0.000) 0.874 2.201 ( 0.000 2.040 0.000) 2.040 2.513 ( 0.000 0.336 0.000) 0.336 2.779 ( -0.000 -2.857 -0.000) 2.857 3.032 ( -0.000 -3.513 -0.000) 3.513 3.045 ( -0.000 -0.102 -0.000) 0.102 3.228 ( 0.000 0.369 0.000) 0.369 3.724 ( 0.000 0.270 0.000) 0.270 4.009 ( -0.000 -0.027 -0.000) 0.027 4.012 ( 0.000 0.285 0.000) 0.285 4.306 ( 0.000 0.177 0.000) 0.177 4.766 ( 0.000 2.013 0.000) 2.013 5.109 ( 0.000 0.036 0.000) 0.036 5.504 ( 0.000 0.203 0.000) 0.203 ======================= Grid point 46 (27/64) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.595 10.151 0.000) 11.591 0.511 ( 4.102 9.173 0.000) 10.049 0.878 ( 3.577 12.803 0.000) 13.293 1.309 ( -1.136 1.409 0.000) 1.810 1.434 ( 3.522 4.389 -0.000) 5.627 1.470 ( -5.185 -3.639 0.000) 6.335 1.683 ( 5.992 3.234 -0.000) 6.809 1.777 ( 0.095 -0.332 -0.000) 0.345 1.780 ( 2.673 7.122 0.000) 7.607 1.954 ( -1.732 -2.208 0.000) 2.806 1.988 ( -0.538 -1.503 -0.000) 1.597 2.230 ( -1.250 0.338 0.000) 1.294 2.537 ( 1.359 -0.212 -0.000) 1.375 2.729 ( 2.123 -5.208 -0.000) 5.624 2.872 ( -6.237 -5.077 0.000) 8.042 3.045 ( 0.311 -0.225 -0.000) 0.384 3.241 ( 0.542 0.351 -0.000) 0.646 3.735 ( 0.278 0.488 0.000) 0.561 4.002 ( -0.470 0.005 0.000) 0.470 4.023 ( 0.275 0.287 -0.000) 0.398 4.313 ( 0.164 0.323 0.000) 0.362 4.787 ( -2.553 2.902 0.000) 3.865 5.119 ( 0.495 -0.310 -0.000) 0.584 5.515 ( 0.483 0.519 -0.000) 0.709 ======================= Grid point 47 (28/64) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 1.407 4.283 0.000) 4.508 0.822 ( 9.801 6.513 -0.000) 11.768 1.026 ( -0.112 -0.680 -0.000) 0.690 1.280 ( -10.887 2.088 0.000) 11.085 1.308 ( -1.397 1.168 0.000) 1.820 1.567 ( 2.364 2.317 -0.000) 3.310 1.779 ( 0.700 -0.277 -0.000) 0.753 1.882 ( -1.597 -1.212 0.000) 2.005 1.891 ( 5.491 5.745 -0.000) 7.947 1.944 ( -0.774 -1.138 -0.000) 1.376 2.075 ( 8.610 8.044 -0.000) 11.783 2.133 ( -4.184 -1.433 0.000) 4.423 2.453 ( -6.233 -8.825 -0.000) 10.804 2.615 ( -0.715 -2.276 -0.000) 2.386 2.771 ( 1.272 -1.300 -0.000) 1.819 3.045 ( 0.285 -0.333 -0.000) 0.439 3.256 ( 0.641 -0.120 -0.000) 0.652 3.749 ( 0.203 0.359 0.000) 0.412 3.995 ( -0.485 0.227 0.000) 0.536 4.029 ( 0.044 0.062 0.000) 0.075 4.322 ( 0.083 0.224 0.000) 0.239 4.785 ( -3.172 2.913 0.000) 4.307 5.109 ( -0.415 -0.366 0.000) 0.553 5.536 ( 0.465 0.373 -0.000) 0.596 ======================= Grid point 51 (29/64) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 8.952 6.922) 11.316 0.636 ( 0.000 9.187 12.608) 15.601 0.898 ( 0.000 11.646 6.995) 13.585 1.361 ( 0.000 2.749 -2.301) 3.585 1.369 ( -0.000 1.629 3.195) 3.586 1.538 ( -0.000 -0.776 1.041) 1.298 1.615 ( 0.000 1.697 -0.707) 1.839 1.764 ( 0.000 6.759 1.294) 6.882 1.857 ( -0.000 -1.130 7.275) 7.362 1.945 ( -0.000 -2.787 -3.990) 4.867 1.987 ( -0.000 -1.997 1.235) 2.348 2.274 ( 0.000 2.985 2.809) 4.099 2.440 ( 0.000 1.605 -7.454) 7.625 2.689 ( -0.000 -4.830 -1.310) 5.004 2.853 ( 0.000 -3.144 -6.279) 7.022 2.990 ( 0.000 -1.071 -4.793) 4.911 3.281 ( -0.000 0.597 3.927) 3.972 3.706 ( 0.000 -0.239 -2.128) 2.141 4.008 ( 0.000 0.139 -0.049) 0.147 4.019 ( 0.000 0.478 -0.021) 0.478 4.516 ( -0.000 -4.431 15.361) 15.987 4.834 ( 0.000 3.360 1.130) 3.545 5.082 ( 0.000 -0.412 -1.864) 1.909 5.471 ( 0.000 0.612 -3.899) 3.947 ======================= Grid point 52 (30/64) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 4.559 6.968 5.053) 9.740 0.805 ( 1.460 6.014 12.060) 13.555 1.041 ( -0.321 2.391 1.091) 2.648 1.334 ( -2.742 0.621 -1.199) 3.056 1.455 ( 1.587 3.240 -3.964) 5.360 1.493 ( -7.097 3.121 1.101) 7.831 1.759 ( 3.902 3.117 -1.981) 5.373 1.834 ( 0.842 -0.444 6.690) 6.758 1.877 ( -1.022 0.203 -3.945) 4.081 1.945 ( 4.344 3.101 0.938) 5.420 1.973 ( 1.422 3.977 3.220) 5.311 2.280 ( -3.512 -0.122 4.747) 5.906 2.464 ( -0.246 -0.653 -4.329) 4.385 2.595 ( -0.139 -5.911 -2.152) 6.292 2.737 ( -0.809 -4.583 -3.211) 5.654 2.975 ( 1.051 -1.583 -5.662) 5.973 3.296 ( 0.299 0.495 4.368) 4.406 3.705 ( 0.142 0.016 -3.470) 3.473 4.005 ( -0.637 0.396 -0.018) 0.750 4.030 ( 0.182 0.236 0.193) 0.355 4.461 ( -0.060 -1.403 12.493) 12.572 4.869 ( -3.316 3.947 0.964) 5.245 5.080 ( 0.040 -0.286 -2.868) 2.883 5.491 ( 0.460 0.823 -3.492) 3.617 ======================= Grid point 53 (31/64) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -1.436 1.436 10.986) 11.172 0.900 ( 2.022 -2.022 2.676) 3.916 1.009 ( 0.684 -0.684 3.457) 3.590 1.318 ( -3.045 3.045 -2.241) 4.854 1.432 ( -8.319 8.319 1.014) 11.808 1.521 ( 0.460 -0.460 -6.220) 6.254 1.771 ( 0.395 -0.395 -5.976) 6.002 1.850 ( -0.179 0.179 -2.441) 2.454 1.850 ( -0.045 0.045 4.708) 4.708 2.101 ( 1.335 -1.335 7.028) 7.277 2.115 ( -2.429 2.429 2.389) 4.184 2.257 ( 0.265 -0.265 -1.592) 1.636 2.306 ( -0.736 0.736 4.060) 4.191 2.538 ( 0.868 -0.868 -4.581) 4.743 2.705 ( 3.188 -3.188 -2.105) 4.976 2.969 ( 1.515 -1.515 -6.049) 6.417 3.305 ( -0.008 0.008 4.628) 4.628 3.708 ( 0.034 -0.034 -4.104) 4.105 4.002 ( -0.643 0.643 -0.011) 0.910 4.033 ( -0.022 0.022 0.275) 0.276 4.449 ( 0.375 -0.375 11.369) 11.381 4.872 ( -4.078 4.078 1.085) 5.868 5.075 ( -0.086 0.086 -3.015) 3.018 5.506 ( -0.131 0.131 -3.276) 3.281 ======================= Grid point 58 (32/64) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.000 6.302 8.281) 10.406 1.022 ( 0.000 9.183 7.997) 12.177 1.099 ( -0.000 -2.427 6.040) 6.509 1.304 ( 0.000 -0.668 -5.931) 5.969 1.365 ( -0.000 -1.431 0.244) 1.452 1.611 ( 0.000 3.097 -2.520) 3.992 1.693 ( 0.000 2.060 0.936) 2.262 1.818 ( 0.000 1.129 -0.746) 1.353 1.878 ( 0.000 1.186 -2.041) 2.360 2.012 ( 0.000 3.895 0.270) 3.904 2.019 ( -0.000 -0.312 11.358) 11.362 2.359 ( 0.000 3.716 -4.714) 6.002 2.405 ( 0.000 3.124 4.090) 5.147 2.564 ( -0.000 -5.405 -0.991) 5.496 2.667 ( -0.000 -5.395 -4.434) 6.983 2.820 ( 0.000 -2.811 -8.399) 8.857 3.383 ( -0.000 1.327 4.475) 4.668 3.628 ( 0.000 -1.220 -4.175) 4.350 4.016 ( 0.000 0.438 0.269) 0.514 4.029 ( 0.000 0.435 0.032) 0.436 4.718 ( -0.000 -2.225 12.176) 12.378 4.909 ( 0.000 2.596 -0.003) 2.596 5.036 ( -0.000 -1.489 -0.773) 1.678 5.391 ( 0.000 1.820 -6.212) 6.473 ======================= Grid point 59 (33/64) ======================= q-point: ( 0.39 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 1.956 2.361 6.413) 7.108 1.050 ( 1.124 -3.003 4.524) 5.546 1.163 ( 0.121 4.265 11.083) 11.875 1.291 ( -1.494 0.813 -5.855) 6.097 1.355 ( 0.750 -0.432 -5.950) 6.012 1.605 ( -7.476 6.051 -0.104) 9.619 1.665 ( -2.254 0.452 -5.598) 6.051 1.801 ( -1.903 -0.871 -3.663) 4.219 1.982 ( 3.351 -1.140 5.337) 6.404 2.089 ( 5.041 5.493 4.922) 8.933 2.129 ( 2.208 4.542 0.794) 5.112 2.353 ( -4.978 -3.510 1.994) 6.409 2.416 ( -0.683 2.257 -1.285) 2.685 2.469 ( -2.219 -2.971 2.022) 4.224 2.585 ( 3.451 -4.218 -3.028) 6.235 2.781 ( 1.982 -3.130 -8.810) 9.558 3.407 ( -0.374 1.195 5.005) 5.159 3.613 ( 0.152 -0.514 -5.012) 5.040 4.018 ( -0.635 0.633 0.237) 0.928 4.036 ( 0.030 0.124 -0.083) 0.152 4.690 ( 0.549 -1.236 13.223) 13.292 4.940 ( -1.513 2.343 -0.391) 2.816 5.010 ( -0.385 -0.647 -3.273) 3.359 5.425 ( -0.359 1.636 -5.269) 5.528 ======================= Grid point 64 (34/64) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.000 -4.330 -4.938) 6.568 1.049 ( -0.000 -2.108 3.028) 3.689 1.151 ( 0.000 2.338 -3.361) 4.094 1.227 ( 0.000 3.596 1.466) 3.883 1.471 ( -0.000 1.627 8.849) 8.997 1.626 ( 0.000 2.796 -4.617) 5.398 1.631 ( -0.000 -1.698 1.323) 2.152 1.830 ( 0.000 3.077 -2.337) 3.864 1.887 ( 0.000 0.216 0.005) 0.216 1.995 ( 0.000 1.965 -9.797) 9.992 2.229 ( -0.000 -0.866 5.541) 5.609 2.344 ( -0.000 -1.864 -2.226) 2.904 2.466 ( 0.000 -2.249 -4.010) 4.598 2.515 ( -0.000 -0.798 3.478) 3.568 2.558 ( -0.000 0.407 3.937) 3.958 2.627 ( 0.000 -1.383 -2.319) 2.700 3.504 ( -0.000 2.071 4.446) 4.905 3.518 ( 0.000 -1.016 -4.441) 4.556 4.026 ( 0.000 0.203 -0.079) 0.218 4.030 ( 0.000 0.070 -0.482) 0.488 4.883 ( -0.000 0.513 4.139) 4.170 4.916 ( 0.000 0.464 -2.076) 2.127 5.019 ( -0.000 -3.385 5.983) 6.874 5.317 ( 0.000 3.568 -6.478) 7.396 ======================= Grid point 65 (35/64) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.005 -2.005 -3.593) 4.577 1.020 ( 3.248 -3.248 -4.991) 6.783 1.224 ( -1.128 1.128 1.049) 1.909 1.225 ( -0.952 0.952 0.806) 1.569 1.507 ( -0.752 0.752 14.740) 14.778 1.581 ( -3.467 3.467 -5.924) 7.690 1.681 ( -0.067 0.067 -6.543) 6.544 1.767 ( -5.894 5.894 1.184) 8.419 1.991 ( 3.264 -3.264 -0.409) 4.635 2.024 ( 0.309 -0.309 -11.710) 11.718 2.209 ( 0.916 -0.916 -3.476) 3.709 2.304 ( 3.393 -3.393 3.347) 5.851 2.440 ( -0.947 0.947 -6.788) 6.919 2.494 ( 0.986 -0.986 6.843) 6.983 2.583 ( -0.660 0.660 4.661) 4.754 2.608 ( 0.713 -0.713 0.143) 1.019 3.508 ( 0.273 -0.273 -4.363) 4.380 3.527 ( -1.135 1.135 4.451) 4.731 4.028 ( -0.177 0.177 -0.198) 0.320 4.029 ( -0.084 0.084 -0.752) 0.762 4.890 ( -0.423 0.423 3.783) 3.830 4.931 ( 0.299 -0.299 -3.352) 3.378 4.972 ( 1.217 -1.217 6.753) 6.969 5.356 ( -2.062 2.062 -5.621) 6.333 ======================= Grid point 68 (36/64) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -5.253 5.253 6.731) 10.025 1.028 ( -4.084 4.084 6.124) 8.418 1.246 ( 1.220 -1.220 -2.411) 2.965 1.263 ( 1.424 -1.424 -5.823) 6.161 1.395 ( 2.115 -2.115 1.918) 3.552 1.451 ( 1.116 -1.116 12.416) 12.516 1.579 ( 5.495 -5.495 -4.050) 8.763 1.693 ( 2.068 -2.068 -8.932) 9.398 2.021 ( -5.861 5.861 2.025) 8.532 2.077 ( -3.480 3.480 3.770) 6.200 2.219 ( -1.249 1.249 2.100) 2.744 2.281 ( -0.842 0.842 6.283) 6.395 2.443 ( -2.123 2.123 4.253) 5.206 2.558 ( 3.692 -3.692 -0.133) 5.222 2.609 ( 0.944 -0.944 -5.420) 5.582 2.684 ( 0.497 -0.497 -10.584) 10.607 3.449 ( -0.579 0.579 3.783) 3.871 3.560 ( 1.067 -1.067 -4.096) 4.365 4.005 ( 0.169 -0.169 0.915) 0.945 4.026 ( 0.098 -0.098 -0.489) 0.508 4.887 ( -0.335 0.335 2.788) 2.828 4.904 ( -1.164 1.164 1.305) 2.101 5.103 ( 3.269 -3.269 8.399) 9.587 5.218 ( -1.042 1.042 -9.788) 9.898 ======================= Grid point 70 (37/64) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 -3.342 -10.907) 11.408 0.821 ( 0.000 -5.407 -9.970) 11.342 1.317 ( -0.000 2.780 6.241) 6.832 1.333 ( -0.000 1.154 4.549) 4.693 1.501 ( 0.000 2.349 -11.243) 11.486 1.522 ( 0.000 1.601 -3.373) 3.733 1.704 ( 0.000 -4.503 -15.896) 16.521 1.802 ( -0.000 -2.224 -2.552) 3.385 1.830 ( -0.000 -0.421 13.135) 13.141 1.949 ( 0.000 7.388 1.588) 7.557 2.170 ( -0.000 -3.055 -2.371) 3.867 2.223 ( 0.000 -2.080 -5.520) 5.899 2.269 ( -0.000 -4.755 -6.124) 7.754 2.662 ( -0.000 1.987 4.279) 4.718 2.680 ( -0.000 0.494 3.963) 3.994 2.695 ( -0.000 0.328 10.135) 10.141 3.425 ( 0.000 -0.383 -3.817) 3.836 3.619 ( -0.000 1.371 3.598) 3.850 4.016 ( 0.000 -0.075 -0.709) 0.713 4.018 ( 0.000 -0.228 -0.592) 0.635 4.865 ( 0.000 -0.249 -2.908) 2.918 4.870 ( 0.000 -0.730 -2.468) 2.573 5.166 ( -0.000 -1.050 10.629) 10.681 5.271 ( 0.000 3.770 -5.651) 6.794 ======================= Grid point 73 (38/64) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 3.096 3.713 -6.479) 8.083 1.133 ( 5.140 1.435 -3.603) 6.439 1.190 ( -3.682 2.344 2.692) 5.128 1.223 ( -2.709 0.949 6.668) 7.260 1.399 ( 1.548 -5.475 -4.231) 7.091 1.444 ( 1.038 -2.409 -10.414) 10.739 1.502 ( -2.043 -4.678 4.451) 6.773 1.664 ( -0.923 -2.129 8.888) 9.186 2.094 ( 0.669 5.572 -1.475) 5.803 2.122 ( 2.112 4.982 0.644) 5.449 2.249 ( 1.226 -0.245 -6.104) 6.230 2.311 ( 2.443 -0.449 1.371) 2.837 2.449 ( -2.803 -0.462 -6.589) 7.175 2.503 ( -0.345 -2.995 -5.015) 5.851 2.592 ( -0.868 0.901 5.764) 5.898 2.669 ( -1.117 0.144 10.586) 10.645 3.463 ( 0.848 -0.078 -3.865) 3.958 3.540 ( -0.899 -0.171 4.197) 4.296 4.006 ( 0.256 -0.434 -0.864) 1.000 4.024 ( -0.055 -0.191 0.806) 0.830 4.890 ( 0.017 0.358 -2.835) 2.857 4.928 ( 1.272 1.275 0.407) 1.847 5.043 ( -2.798 -1.948 -9.880) 10.452 5.243 ( 1.581 -0.217 9.433) 9.567 ======================= Grid point 76 (39/64) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -0.000 -12.548) 12.548 0.533 ( 0.000 -0.000 -12.548) 12.548 1.152 ( 0.000 -0.000 -27.225) 27.225 1.359 ( 0.000 -0.000 -3.387) 3.387 1.359 ( 0.000 -0.000 -3.387) 3.387 1.542 ( -0.000 0.000 4.622) 4.622 1.542 ( -0.000 0.000 4.622) 4.622 1.665 ( 0.000 -0.000 -5.192) 5.192 2.047 ( 0.000 -0.000 -9.428) 9.428 2.080 ( 0.000 -0.000 -2.872) 2.872 2.080 ( 0.000 -0.000 -2.872) 2.872 2.127 ( -0.000 0.000 2.640) 2.640 2.142 ( -0.000 0.000 15.131) 15.131 2.748 ( -0.000 0.000 2.811) 2.811 2.748 ( -0.000 0.000 2.811) 2.811 2.883 ( -0.000 0.000 8.126) 8.126 3.348 ( 0.000 -0.000 -3.994) 3.994 3.686 ( -0.000 0.000 2.035) 2.035 4.006 ( 0.000 -0.000 -0.187) 0.187 4.006 ( 0.000 -0.000 -0.187) 0.187 4.808 ( 0.000 -0.000 -2.600) 2.600 4.808 ( 0.000 -0.000 -2.600) 2.600 5.222 ( 0.000 -0.000 -4.108) 4.108 5.341 ( -0.000 0.000 7.955) 7.955 ======================= Grid point 78 (40/64) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.001 7.001 -7.877) 12.652 0.929 ( 5.621 5.621 -4.772) 9.272 1.131 ( -0.081 -0.081 -13.660) 13.660 1.328 ( -2.032 -2.032 0.302) 2.890 1.332 ( -0.961 -0.961 1.308) 1.886 1.409 ( -2.743 -2.743 3.078) 4.952 1.681 ( -2.992 -2.992 5.989) 7.333 1.802 ( 0.910 0.910 2.973) 3.239 1.985 ( 5.182 5.182 -3.213) 8.002 1.998 ( 3.782 3.782 -3.919) 6.631 2.046 ( -0.193 -0.193 -9.402) 9.406 2.326 ( 2.029 2.029 6.741) 7.326 2.344 ( -0.139 -0.139 -5.363) 5.366 2.600 ( -5.245 -5.245 3.301) 8.119 2.699 ( -0.217 -0.217 3.827) 3.840 2.877 ( -0.142 -0.142 8.536) 8.538 3.374 ( 0.541 0.541 -4.062) 4.134 3.639 ( -0.698 -0.698 3.903) 4.026 3.993 ( -0.213 -0.213 -0.292) 0.419 4.031 ( 0.197 0.197 0.059) 0.284 4.762 ( -1.051 -1.051 -12.969) 13.053 4.831 ( 0.217 0.217 -2.929) 2.945 5.033 ( -1.465 -1.465 1.204) 2.396 5.383 ( 0.889 0.889 7.038) 7.150 ======================= Grid point 79 (41/64) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 0.000 -1.832) 1.832 1.098 ( -0.000 -0.000 -4.188) 4.188 1.135 ( 0.000 0.000 -15.634) 15.634 1.197 ( 0.000 0.000 -5.189) 5.189 1.271 ( -0.000 -0.000 2.182) 2.182 1.388 ( 0.000 0.000 8.167) 8.167 1.609 ( 0.000 0.000 8.336) 8.336 1.782 ( 0.000 0.000 5.073) 5.073 2.040 ( 0.000 0.000 -10.894) 10.894 2.103 ( 0.000 0.000 -2.512) 2.512 2.221 ( 0.000 0.000 1.299) 1.299 2.308 ( -0.000 -0.000 -8.697) 8.697 2.332 ( 0.000 0.000 -2.453) 2.453 2.433 ( -0.000 -0.000 6.570) 6.570 2.703 ( 0.000 0.000 4.257) 4.257 2.873 ( 0.000 0.000 8.789) 8.789 3.386 ( 0.000 0.000 -4.144) 4.144 3.625 ( 0.000 0.000 4.591) 4.591 3.989 ( 0.000 0.000 -0.335) 0.335 4.034 ( 0.000 0.000 0.232) 0.232 4.742 ( 0.000 0.000 -15.171) 15.171 4.834 ( 0.000 0.000 -3.190) 3.190 5.005 ( 0.000 0.000 3.423) 3.423 5.403 ( 0.000 0.000 6.813) 6.813 ======================= Grid point 89 (42/64) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 10.460 0.000) 10.460 0.469 ( 0.000 11.000 0.000) 11.000 0.840 ( 0.000 17.320 0.000) 17.320 1.328 ( 0.000 1.976 0.000) 1.976 1.391 ( 0.000 4.587 0.000) 4.587 1.533 ( -0.000 -2.988 -0.000) 2.988 1.608 ( 0.000 2.737 0.000) 2.737 1.759 ( 0.000 5.766 0.000) 5.766 1.776 ( -0.000 -0.491 -0.000) 0.491 1.973 ( -0.000 -2.228 -0.000) 2.228 1.991 ( -0.000 -1.523 -0.000) 1.523 2.241 ( 0.000 1.847 0.000) 1.847 2.518 ( 0.000 0.005 0.000) 0.005 2.704 ( -0.000 -4.788 -0.000) 4.788 2.937 ( -0.000 -6.339 -0.000) 6.339 3.040 ( -0.000 -0.362 -0.000) 0.362 3.235 ( 0.000 0.288 0.000) 0.288 3.732 ( 0.000 0.493 0.000) 0.493 4.009 ( 0.000 0.073 0.000) 0.073 4.019 ( 0.000 0.386 0.000) 0.386 4.311 ( 0.000 0.342 0.000) 0.342 4.822 ( 0.000 3.715 0.000) 3.715 5.109 ( -0.000 -0.015 -0.000) 0.015 5.510 ( 0.000 0.449 0.000) 0.449 ======================= Grid point 90 (43/64) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 1.417 7.428 0.000) 7.562 0.679 ( 4.871 7.893 0.000) 9.275 1.032 ( -0.485 1.995 0.000) 2.053 1.343 ( -2.128 2.190 0.000) 3.054 1.464 ( -8.365 4.389 0.000) 9.447 1.513 ( 2.947 3.627 -0.000) 4.673 1.767 ( 0.493 -0.840 -0.000) 0.974 1.774 ( 6.995 6.210 -0.000) 9.354 1.914 ( -1.571 -1.730 0.000) 2.337 1.932 ( 4.937 8.558 0.000) 9.880 1.957 ( -0.419 -1.593 -0.000) 1.648 2.223 ( -3.982 -0.982 0.000) 4.102 2.506 ( -0.211 -3.707 -0.000) 3.713 2.623 ( 0.698 -4.922 -0.000) 4.971 2.772 ( -1.769 -5.445 -0.000) 5.725 3.038 ( 0.419 -0.397 -0.000) 0.578 3.243 ( 0.632 -0.198 -0.000) 0.662 3.745 ( 0.208 0.574 0.000) 0.610 4.005 ( -0.564 0.316 0.000) 0.647 4.027 ( 0.134 0.169 -0.000) 0.216 4.320 ( 0.083 0.391 0.000) 0.400 4.859 ( -3.928 4.494 0.000) 5.969 5.113 ( 0.167 -0.352 -0.000) 0.389 5.526 ( 0.494 0.588 -0.000) 0.768 ======================= Grid point 91 (44/64) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -2.171 2.171 0.000) 3.070 0.875 ( 2.160 -2.160 -0.000) 3.054 0.975 ( 0.693 -0.693 -0.000) 0.980 1.341 ( -2.328 2.328 0.000) 3.293 1.417 ( -9.657 9.657 0.000) 13.657 1.586 ( 0.326 -0.326 -0.000) 0.461 1.765 ( 1.173 -1.173 -0.000) 1.659 1.876 ( -0.598 0.598 0.000) 0.846 1.932 ( 0.180 -0.180 -0.000) 0.254 1.972 ( -0.248 0.248 0.000) 0.351 2.082 ( -1.896 1.896 0.000) 2.682 2.262 ( -0.081 0.081 0.000) 0.115 2.279 ( 0.962 -0.962 -0.000) 1.361 2.586 ( 1.360 -1.360 -0.000) 1.923 2.726 ( 3.220 -3.220 -0.000) 4.553 3.038 ( 0.358 -0.358 -0.000) 0.506 3.248 ( 0.698 -0.698 -0.000) 0.988 3.754 ( -0.149 0.149 0.000) 0.211 4.003 ( -0.569 0.569 0.000) 0.804 4.030 ( -0.007 0.007 0.000) 0.011 4.325 ( -0.146 0.146 0.000) 0.206 4.861 ( -4.747 4.747 0.000) 6.713 5.107 ( -0.065 0.065 0.000) 0.092 5.539 ( 0.037 -0.037 -0.000) 0.052 ======================= Grid point 96 (45/64) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 7.534 5.298) 9.210 0.790 ( -0.000 6.926 11.971) 13.830 1.045 ( 0.000 2.641 0.936) 2.802 1.374 ( 0.000 0.423 -0.141) 0.446 1.417 ( 0.000 2.886 -5.217) 5.961 1.625 ( 0.000 9.092 4.241) 10.033 1.654 ( 0.000 2.463 -1.572) 2.922 1.830 ( -0.000 -1.712 6.354) 6.581 1.895 ( 0.000 5.134 0.139) 5.136 1.900 ( 0.000 -1.810 -4.585) 4.930 1.963 ( -0.000 1.145 3.075) 3.281 2.318 ( -0.000 1.582 4.421) 4.696 2.463 ( 0.000 0.561 -4.277) 4.314 2.586 ( -0.000 -5.690 -1.483) 5.880 2.754 ( -0.000 -6.785 -4.003) 7.878 2.963 ( 0.000 -1.692 -6.069) 6.300 3.293 ( -0.000 0.591 4.543) 4.581 3.703 ( 0.000 -0.006 -3.381) 3.381 4.013 ( 0.000 0.363 0.075) 0.371 4.027 ( 0.000 0.368 0.119) 0.386 4.462 ( -0.000 -1.619 12.504) 12.608 4.906 ( 0.000 4.117 0.219) 4.123 5.078 ( 0.000 -0.151 -2.590) 2.594 5.486 ( 0.000 0.925 -3.451) 3.573 ======================= Grid point 97 (46/64) ======================= q-point: ( 0.32 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 2.882 4.249 3.580) 6.258 0.895 ( -0.134 3.322 9.808) 10.356 1.017 ( -0.598 -3.203 2.930) 4.382 1.373 ( -2.792 2.864 -2.405) 4.667 1.495 ( 2.076 1.230 -6.277) 6.725 1.601 ( -8.517 6.856 0.179) 10.935 1.767 ( 0.151 -1.499 -1.803) 2.349 1.852 ( -0.121 1.528 2.502) 2.934 1.864 ( -1.073 -0.626 -3.114) 3.353 2.007 ( 6.581 4.617 4.240) 9.089 2.107 ( 3.191 7.240 1.580) 8.068 2.272 ( -4.815 -0.378 5.165) 7.071 2.402 ( -4.182 -5.527 1.104) 7.018 2.517 ( 1.445 -2.332 -3.649) 4.565 2.640 ( 3.053 -5.521 -2.279) 6.708 2.943 ( 1.153 -1.648 -7.416) 7.684 3.304 ( 0.071 0.315 5.338) 5.348 3.706 ( 0.075 0.153 -4.291) 4.295 4.015 ( -0.577 0.583 0.111) 0.828 4.033 ( 0.054 0.079 0.279) 0.294 4.445 ( 0.124 -0.467 10.795) 10.806 4.947 ( -3.390 4.091 -0.268) 5.320 5.076 ( 0.040 -0.190 -2.934) 2.940 5.506 ( 0.097 0.731 -2.947) 3.038 ======================= Grid point 102 (47/64) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.000 3.283 6.953) 7.689 1.037 ( -0.000 -3.433 3.820) 5.136 1.162 ( -0.000 4.930 10.385) 11.496 1.304 ( 0.000 0.720 -8.982) 9.011 1.349 ( 0.000 -0.288 -2.526) 2.543 1.680 ( 0.000 4.024 -1.732) 4.381 1.697 ( 0.000 0.317 -5.132) 5.142 1.873 ( 0.000 1.895 1.197) 2.241 1.881 ( 0.000 -0.116 -2.267) 2.270 2.041 ( -0.000 3.440 11.385) 11.893 2.109 ( 0.000 5.395 -1.192) 5.525 2.401 ( 0.000 -0.909 -4.497) 4.588 2.450 ( -0.000 1.708 5.375) 5.640 2.471 ( -0.000 -2.739 1.557) 3.151 2.547 ( -0.000 -6.924 -3.035) 7.560 2.760 ( 0.000 -3.373 -8.987) 9.599 3.410 ( -0.000 1.453 5.193) 5.392 3.611 ( 0.000 -0.552 -5.036) 5.067 4.025 ( 0.000 0.512 0.186) 0.545 4.035 ( 0.000 0.210 -0.011) 0.210 4.685 ( -0.000 -1.253 13.002) 13.063 4.954 ( 0.000 2.119 -1.821) 2.794 5.015 ( 0.000 -0.844 -2.709) 2.837 5.429 ( 0.000 2.047 -4.932) 5.339 ======================= Grid point 103 (48/64) ======================= q-point: (-0.52 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.134 -0.134 4.325) 4.330 1.000 ( 2.085 -2.085 4.058) 5.016 1.209 ( -1.074 1.074 13.356) 13.442 1.316 ( -1.329 1.329 -7.304) 7.542 1.347 ( 0.376 -0.376 -8.149) 8.166 1.689 ( -2.726 2.726 -4.951) 6.275 1.739 ( -5.990 5.990 1.431) 8.591 1.787 ( 0.020 -0.020 -4.329) 4.330 1.947 ( 2.510 -2.510 4.985) 6.120 2.173 ( -1.775 1.775 -4.017) 4.737 2.176 ( -0.000 0.000 6.839) 6.839 2.296 ( -0.085 0.085 -3.600) 3.602 2.431 ( 0.831 -0.831 3.487) 3.680 2.455 ( -0.989 0.989 1.702) 2.203 2.511 ( 3.314 -3.314 1.015) 4.795 2.726 ( 2.394 -2.394 -9.750) 10.321 3.426 ( -0.799 0.799 5.641) 5.753 3.607 ( 0.138 -0.138 -5.419) 5.423 4.029 ( -0.459 0.459 0.135) 0.663 4.037 ( -0.019 0.019 -0.061) 0.067 4.674 ( 0.529 -0.529 13.149) 13.170 4.976 ( -1.267 1.267 -2.166) 2.811 5.002 ( 0.175 -0.175 -3.919) 3.927 5.452 ( -1.087 1.087 -4.233) 4.504 ======================= Grid point 108 (49/64) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 -2.614 -5.474) 6.066 0.983 ( -0.000 -3.185 -4.321) 5.369 1.217 ( 0.000 2.971 0.989) 3.131 1.251 ( -0.000 -0.182 1.058) 1.073 1.511 ( -0.000 1.474 14.177) 14.253 1.638 ( 0.000 2.380 -4.461) 5.057 1.664 ( 0.000 1.285 -6.409) 6.536 1.870 ( -0.000 -1.787 -1.873) 2.589 1.914 ( 0.000 5.182 1.833) 5.497 2.020 ( 0.000 0.710 -14.202) 14.219 2.206 ( -0.000 -1.314 -0.180) 1.326 2.262 ( -0.000 -5.452 -1.543) 5.666 2.451 ( 0.000 -0.027 -9.004) 9.004 2.486 ( -0.000 -1.118 8.731) 8.802 2.584 ( -0.000 1.232 4.983) 5.133 2.605 ( -0.000 -0.902 2.959) 3.093 3.506 ( 0.000 -0.325 -4.618) 4.629 3.538 ( -0.000 1.398 4.760) 4.961 4.029 ( 0.000 0.099 -0.492) 0.502 4.030 ( 0.000 0.001 -0.634) 0.634 4.897 ( -0.000 1.020 4.747) 4.855 4.922 ( 0.000 0.194 -3.126) 3.132 4.963 ( -0.000 -2.519 4.921) 5.528 5.376 ( 0.000 2.422 -5.038) 5.590 ======================= Grid point 114 (50/64) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.000 -0.000 -11.420) 11.420 0.767 ( 0.000 -0.000 -11.420) 11.420 1.341 ( -0.000 0.000 5.756) 5.756 1.341 ( -0.000 0.000 5.756) 5.756 1.545 ( 0.000 -0.000 -5.701) 5.701 1.545 ( 0.000 -0.000 -5.701) 5.701 1.641 ( 0.000 -0.000 -22.831) 22.831 1.768 ( 0.000 -0.000 -5.047) 5.047 1.834 ( -0.000 0.000 16.255) 16.255 2.064 ( -0.000 0.000 3.840) 3.840 2.139 ( 0.000 -0.000 -2.956) 2.956 2.139 ( 0.000 -0.000 -2.956) 2.956 2.244 ( 0.000 -0.000 -10.533) 10.533 2.683 ( -0.000 0.000 3.873) 3.873 2.683 ( -0.000 0.000 3.873) 3.873 2.695 ( -0.000 0.000 10.958) 10.958 3.422 ( 0.000 -0.000 -3.821) 3.821 3.633 ( -0.000 0.000 3.437) 3.437 4.015 ( 0.000 -0.000 -0.726) 0.726 4.015 ( 0.000 -0.000 -0.726) 0.726 4.862 ( 0.000 -0.000 -2.930) 2.930 4.862 ( 0.000 -0.000 -2.930) 2.930 5.156 ( -0.000 0.000 10.980) 10.980 5.310 ( 0.000 -0.000 -4.775) 4.775 ======================= Grid point 117 (51/64) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 0.000 -4.491) 4.491 1.169 ( 0.000 0.000 -2.913) 2.913 1.224 ( -0.000 -0.000 2.450) 2.450 1.236 ( 0.000 0.000 6.949) 6.949 1.313 ( 0.000 0.000 -6.706) 6.706 1.423 ( 0.000 0.000 -13.437) 13.437 1.453 ( 0.000 0.000 7.664) 7.664 1.644 ( 0.000 0.000 9.206) 9.206 2.156 ( 0.000 0.000 -2.704) 2.704 2.180 ( 0.000 0.000 -1.691) 1.691 2.232 ( 0.000 0.000 -2.505) 2.505 2.313 ( 0.000 0.000 5.473) 5.473 2.441 ( 0.000 0.000 -10.142) 10.142 2.467 ( -0.000 -0.000 -7.662) 7.662 2.602 ( 0.000 0.000 6.136) 6.136 2.669 ( 0.000 0.000 11.828) 11.828 3.462 ( 0.000 0.000 -3.794) 3.794 3.539 ( 0.000 0.000 4.183) 4.183 4.002 ( 0.000 0.000 -0.960) 0.960 4.022 ( 0.000 0.000 0.937) 0.937 4.894 ( 0.000 0.000 -2.813) 2.813 4.946 ( 0.000 0.000 2.718) 2.718 5.019 ( 0.000 0.000 -13.002) 13.002 5.241 ( 0.000 0.000 9.870) 9.870 ======================= Grid point 134 (52/64) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 8.309 0.000) 8.309 0.656 ( 0.000 8.603 0.000) 8.603 1.038 ( 0.000 2.499 0.000) 2.499 1.371 ( 0.000 2.557 0.000) 2.557 1.477 ( 0.000 4.076 0.000) 4.076 1.579 ( 0.000 9.050 0.000) 9.050 1.666 ( 0.000 3.259 0.000) 3.259 1.762 ( -0.000 -1.093 -0.000) 1.093 1.888 ( 0.000 7.546 0.000) 7.546 1.932 ( -0.000 -1.912 -0.000) 1.912 1.960 ( -0.000 -1.631 -0.000) 1.631 2.265 ( 0.000 0.589 0.000) 0.589 2.502 ( -0.000 -2.077 -0.000) 2.077 2.608 ( -0.000 -4.869 -0.000) 4.869 2.798 ( -0.000 -8.039 -0.000) 8.039 3.033 ( -0.000 -0.302 -0.000) 0.302 3.236 ( -0.000 -0.224 -0.000) 0.224 3.743 ( 0.000 0.636 0.000) 0.636 4.012 ( 0.000 0.278 0.000) 0.278 4.025 ( 0.000 0.275 0.000) 0.275 4.319 ( 0.000 0.453 0.000) 0.453 4.903 ( 0.000 4.728 0.000) 4.728 5.108 ( -0.000 -0.153 -0.000) 0.153 5.520 ( 0.000 0.642 0.000) 0.642 ======================= Grid point 135 (53/64) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.589 4.665 0.000) 4.702 0.803 ( 3.334 5.159 0.000) 6.142 0.991 ( -0.965 -4.275 -0.000) 4.382 1.392 ( -2.753 2.945 0.000) 4.031 1.561 ( 1.948 1.319 -0.000) 2.353 1.599 ( -9.068 7.866 0.000) 12.004 1.741 ( 1.071 -1.879 -0.000) 2.163 1.896 ( -1.143 -0.147 0.000) 1.152 1.910 ( 5.141 7.750 0.000) 9.300 1.933 ( -0.136 -0.860 -0.000) 0.871 2.088 ( 4.838 7.169 0.000) 8.649 2.205 ( -4.324 -0.063 0.000) 4.324 2.393 ( -4.283 -7.241 -0.000) 8.412 2.556 ( 1.824 -2.807 -0.000) 3.347 2.664 ( 2.709 -5.963 -0.000) 6.550 3.033 ( 0.185 -0.100 -0.000) 0.210 3.234 ( 0.646 -0.692 -0.000) 0.946 3.755 ( 0.006 0.485 0.000) 0.485 4.014 ( -0.494 0.494 0.000) 0.699 4.029 ( 0.039 0.044 -0.000) 0.059 4.327 ( -0.065 0.355 0.000) 0.361 4.950 ( -4.088 4.841 0.000) 6.336 5.107 ( 0.131 -0.223 -0.000) 0.259 5.535 ( 0.241 0.421 0.000) 0.485 ======================= Grid point 140 (54/64) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 5.121 3.964) 6.476 0.895 ( -0.000 3.990 9.325) 10.143 1.023 ( -0.000 -3.223 2.685) 4.195 1.411 ( 0.000 2.898 -2.050) 3.550 1.463 ( 0.000 1.856 -6.730) 6.982 1.710 ( 0.000 3.398 -1.462) 3.699 1.760 ( -0.000 -0.753 0.740) 1.056 1.860 ( 0.000 8.021 4.880) 9.389 1.880 ( 0.000 1.475 -2.523) 2.922 1.907 ( -0.000 -0.924 -0.432) 1.020 2.076 ( 0.000 7.520 3.170) 8.160 2.335 ( -0.000 0.314 5.845) 5.853 2.440 ( -0.000 -3.744 0.976) 3.870 2.494 ( -0.000 -3.216 -3.677) 4.885 2.610 ( -0.000 -8.129 -2.735) 8.577 2.931 ( 0.000 -1.567 -8.070) 8.221 3.303 ( -0.000 0.457 5.641) 5.659 3.706 ( 0.000 0.243 -4.332) 4.339 4.021 ( 0.000 0.486 0.201) 0.526 4.032 ( -0.000 0.147 0.242) 0.283 4.444 ( -0.000 -0.483 10.629) 10.640 4.983 ( 0.000 3.832 -1.069) 3.979 5.074 ( 0.000 -0.244 -2.749) 2.760 5.505 ( 0.000 0.991 -2.789) 2.960 ======================= Grid point 141 (55/64) ======================= q-point: ( 0.40 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.620 0.620 2.216) 2.383 0.922 ( 0.094 -0.094 4.467) 4.469 0.979 ( 0.059 -0.059 7.913) 7.914 1.428 ( -2.764 2.764 -3.357) 5.153 1.502 ( 0.435 -0.435 -6.298) 6.328 1.714 ( -3.139 3.139 1.140) 4.583 1.745 ( -0.757 0.757 0.580) 1.217 1.859 ( -0.253 0.253 -3.407) 3.426 1.876 ( -1.009 1.009 -0.953) 1.716 2.080 ( -1.637 1.637 3.531) 4.223 2.208 ( -2.245 2.245 0.933) 3.309 2.285 ( -1.652 1.652 1.992) 3.070 2.325 ( -0.204 0.204 5.872) 5.880 2.475 ( 2.504 -2.504 -2.377) 4.266 2.531 ( 5.762 -5.762 -1.570) 8.299 2.917 ( 0.995 -0.995 -9.180) 9.288 3.309 ( -0.168 0.168 6.306) 6.310 3.709 ( -0.134 0.134 -4.701) 4.705 4.025 ( -0.435 0.435 0.227) 0.656 4.033 ( 0.011 -0.011 0.318) 0.319 4.440 ( 0.112 -0.112 9.954) 9.956 5.015 ( -2.786 2.786 -1.596) 4.251 5.073 ( 0.189 -0.189 -2.938) 2.950 5.517 ( -0.405 0.405 -2.370) 2.438 ======================= Grid point 147 (56/64) ======================= q-point: (-0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -0.000 0.478 4.360) 4.386 0.978 ( -0.000 -2.481 2.961) 3.863 1.217 ( -0.000 1.375 13.596) 13.666 1.327 ( 0.000 1.392 -9.061) 9.167 1.346 ( 0.000 -0.221 -7.051) 7.055 1.731 ( 0.000 3.090 -3.714) 4.831 1.752 ( 0.000 3.191 -2.709) 4.186 1.864 ( -0.000 -2.139 2.366) 3.190 1.885 ( -0.000 0.602 0.892) 1.076 2.142 ( 0.000 6.285 5.105) 8.097 2.198 ( 0.000 3.662 -3.655) 5.174 2.324 ( -0.000 -4.673 -4.904) 6.774 2.414 ( -0.000 -6.822 -0.633) 6.851 2.471 ( -0.000 0.708 4.370) 4.427 2.472 ( -0.000 0.680 6.451) 6.487 2.701 ( 0.000 -2.534 -10.530) 10.831 3.434 ( -0.000 0.969 5.911) 5.990 3.606 ( 0.000 -0.085 -5.542) 5.543 4.034 ( 0.000 0.345 0.056) 0.349 4.037 ( 0.000 0.043 -0.014) 0.046 4.669 ( -0.000 -0.498 13.069) 13.078 4.986 ( 0.000 1.176 -3.353) 3.554 5.003 ( 0.000 -0.491 -3.655) 3.687 5.463 ( 0.000 1.409 -3.800) 4.052 ======================= Grid point 153 (57/64) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.000 -0.000 -5.678) 5.678 0.951 ( 0.000 -0.000 -5.678) 5.678 1.246 ( -0.000 0.000 1.177) 1.177 1.246 ( -0.000 0.000 1.177) 1.177 1.521 ( -0.000 0.000 15.741) 15.741 1.676 ( 0.000 -0.000 -6.636) 6.636 1.676 ( 0.000 -0.000 -6.636) 6.636 1.843 ( 0.000 -0.000 -2.097) 2.097 1.982 ( -0.000 0.000 4.516) 4.516 2.026 ( 0.000 -0.000 -16.461) 16.461 2.191 ( 0.000 -0.000 -2.471) 2.471 2.191 ( 0.000 -0.000 -2.471) 2.471 2.452 ( 0.000 -0.000 -10.992) 10.992 2.476 ( -0.000 0.000 10.821) 10.821 2.596 ( -0.000 0.000 5.227) 5.227 2.596 ( -0.000 0.000 5.227) 5.227 3.503 ( 0.000 -0.000 -4.690) 4.690 3.552 ( -0.000 0.000 4.879) 4.879 4.030 ( 0.000 -0.000 -0.670) 0.670 4.030 ( 0.000 -0.000 -0.670) 0.670 4.921 ( -0.000 0.000 12.974) 12.974 4.924 ( 0.000 -0.000 -3.500) 3.500 4.924 ( 0.000 -0.000 -3.500) 3.500 5.401 ( 0.000 -0.000 -4.431) 4.431 ======================= Grid point 179 (58/64) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 5.984 0.000) 5.984 0.791 ( 0.000 5.546 0.000) 5.546 1.000 ( -0.000 -4.249 -0.000) 4.249 1.426 ( 0.000 3.274 0.000) 3.274 1.535 ( 0.000 1.845 0.000) 1.845 1.728 ( 0.000 3.164 0.000) 3.164 1.731 ( -0.000 -2.308 -0.000) 2.308 1.817 ( 0.000 13.963 0.000) 13.963 1.909 ( -0.000 -0.399 -0.000) 0.399 1.934 ( -0.000 -1.011 -0.000) 1.011 2.035 ( 0.000 7.646 0.000) 7.646 2.264 ( -0.000 -0.509 -0.000) 0.509 2.430 ( -0.000 -4.991 -0.000) 4.991 2.531 ( -0.000 -3.472 -0.000) 3.472 2.638 ( -0.000 -8.680 -0.000) 8.680 3.031 ( 0.000 0.110 0.000) 0.110 3.227 ( -0.000 -0.681 -0.000) 0.681 3.755 ( 0.000 0.623 0.000) 0.623 4.019 ( 0.000 0.406 0.000) 0.406 4.029 ( 0.000 0.091 0.000) 0.091 4.328 ( 0.000 0.441 0.000) 0.441 4.994 ( 0.000 4.582 0.000) 4.582 5.104 ( -0.000 -0.267 -0.000) 0.267 5.533 ( 0.000 0.612 0.000) 0.612 ======================= Grid point 180 (59/64) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.989 1.989 0.000) 2.813 0.867 ( -0.886 0.886 0.000) 1.253 0.924 ( 1.554 -1.554 -0.000) 2.198 1.453 ( -3.257 3.257 0.000) 4.606 1.565 ( 0.663 -0.663 -0.000) 0.937 1.700 ( 2.213 -2.213 -0.000) 3.130 1.727 ( -5.189 5.189 0.000) 7.338 1.904 ( -0.726 0.726 0.000) 1.026 1.924 ( 0.196 -0.196 -0.000) 0.277 2.034 ( -4.189 4.189 0.000) 5.925 2.171 ( -2.440 2.440 0.000) 3.451 2.256 ( 0.367 -0.367 -0.000) 0.520 2.276 ( -0.868 0.868 0.000) 1.227 2.500 ( 2.965 -2.965 -0.000) 4.193 2.548 ( 5.961 -5.961 -0.000) 8.431 3.034 ( -0.135 0.135 0.000) 0.190 3.220 ( 0.619 -0.619 -0.000) 0.875 3.762 ( -0.262 0.262 0.000) 0.371 4.022 ( -0.367 0.367 0.000) 0.519 4.029 ( 0.015 -0.015 -0.000) 0.021 4.333 ( -0.212 0.212 0.000) 0.300 5.031 ( -3.422 3.422 0.000) 4.839 5.103 ( 0.239 -0.239 -0.000) 0.338 5.541 ( -0.144 0.144 0.000) 0.204 ======================= Grid point 186 (60/64) ======================= q-point: ( 0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.000 2.447 2.380) 3.414 0.924 ( -0.000 -1.177 2.590) 2.845 0.984 ( -0.000 0.112 8.839) 8.840 1.466 ( 0.000 2.544 -3.885) 4.644 1.487 ( 0.000 0.729 -6.355) 6.397 1.719 ( -0.000 -2.193 4.073) 4.625 1.779 ( 0.000 3.631 -0.395) 3.653 1.867 ( 0.000 -0.263 -3.629) 3.638 1.887 ( -0.000 -1.204 -1.236) 1.725 2.080 ( 0.000 11.062 1.317) 11.140 2.208 ( 0.000 5.988 1.979) 6.306 2.334 ( -0.000 -0.340 6.790) 6.799 2.359 ( -0.000 -3.439 1.838) 3.899 2.439 ( -0.000 -3.268 -1.982) 3.822 2.451 ( -0.000 -8.469 -1.786) 8.656 2.907 ( 0.000 -0.885 -9.917) 9.956 3.310 ( -0.000 0.271 6.706) 6.711 3.711 ( 0.000 0.252 -4.812) 4.819 4.029 ( 0.000 0.350 0.294) 0.457 4.033 ( -0.000 0.006 0.310) 0.310 4.439 ( -0.000 -0.091 9.704) 9.704 5.044 ( 0.000 2.352 -2.312) 3.298 5.069 ( 0.000 -0.219 -2.818) 2.826 5.521 ( 0.000 0.652 -2.101) 2.200 ======================= Grid point 192 (61/64) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.000 0.000 2.960) 2.960 0.953 ( -0.000 0.000 2.960) 2.960 1.229 ( -0.000 0.000 14.135) 14.135 1.342 ( 0.000 -0.000 -8.571) 8.571 1.342 ( 0.000 -0.000 -8.571) 8.571 1.785 ( 0.000 -0.000 -4.521) 4.521 1.785 ( 0.000 -0.000 -4.521) 4.521 1.821 ( -0.000 0.000 4.737) 4.737 1.895 ( -0.000 0.000 4.177) 4.177 2.237 ( 0.000 -0.000 -2.228) 2.228 2.237 ( 0.000 -0.000 -2.228) 2.228 2.270 ( 0.000 -0.000 -8.822) 8.822 2.315 ( -0.000 0.000 4.896) 4.896 2.478 ( -0.000 0.000 6.877) 6.877 2.478 ( -0.000 0.000 6.877) 6.877 2.675 ( 0.000 -0.000 -11.869) 11.869 3.444 ( -0.000 0.000 6.209) 6.209 3.605 ( 0.000 -0.000 -5.699) 5.699 4.037 ( 0.000 -0.000 -0.008) 0.008 4.037 ( 0.000 -0.000 -0.008) 0.008 4.664 ( -0.000 0.000 13.049) 13.049 4.998 ( 0.000 -0.000 -3.952) 3.952 4.998 ( 0.000 -0.000 -3.952) 3.952 5.477 ( 0.000 -0.000 -3.344) 3.344 ======================= Grid point 226 (62/64) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 3.246 0.000) 3.246 0.867 ( 0.000 2.502 0.000) 2.502 0.923 ( -0.000 -3.247 -0.000) 3.247 1.495 ( 0.000 3.862 0.000) 3.862 1.550 ( 0.000 0.109 0.000) 0.109 1.675 ( -0.000 -3.426 -0.000) 3.426 1.780 ( 0.000 2.158 0.000) 2.158 1.913 ( 0.000 0.561 0.000) 0.561 1.922 ( -0.000 -0.298 -0.000) 0.298 2.071 ( 0.000 12.317 0.000) 12.317 2.168 ( 0.000 6.062 0.000) 6.062 2.251 ( -0.000 -0.679 -0.000) 0.679 2.341 ( -0.000 -3.786 -0.000) 3.786 2.463 ( -0.000 -3.675 -0.000) 3.675 2.470 ( -0.000 -9.043 -0.000) 9.043 3.036 ( 0.000 0.269 0.000) 0.269 3.214 ( -0.000 -0.604 -0.000) 0.604 3.765 ( 0.000 0.393 0.000) 0.393 4.026 ( 0.000 0.299 0.000) 0.299 4.029 ( -0.000 -0.009 -0.000) 0.009 4.335 ( 0.000 0.274 0.000) 0.274 5.068 ( 0.000 2.912 0.000) 2.912 5.099 ( -0.000 -0.219 -0.000) 0.219 5.542 ( 0.000 0.339 0.000) 0.339 ======================= Grid point 232 (63/64) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 0.000 1.569) 1.569 0.905 ( -0.000 0.000 1.569) 1.569 0.991 ( -0.000 0.000 9.622) 9.622 1.493 ( 0.000 -0.000 -5.819) 5.819 1.493 ( 0.000 -0.000 -5.819) 5.819 1.695 ( -0.000 0.000 6.517) 6.517 1.828 ( -0.000 0.000 2.559) 2.559 1.865 ( 0.000 -0.000 -4.059) 4.059 1.865 ( 0.000 -0.000 -4.059) 4.059 2.271 ( 0.000 -0.000 -0.576) 0.576 2.271 ( 0.000 -0.000 -0.576) 0.576 2.275 ( -0.000 0.000 0.261) 0.261 2.341 ( -0.000 0.000 6.166) 6.166 2.341 ( -0.000 0.000 6.166) 6.166 2.384 ( 0.000 -0.000 -3.403) 3.403 2.898 ( 0.000 -0.000 -10.636) 10.636 3.313 ( -0.000 0.000 7.140) 7.140 3.713 ( 0.000 -0.000 -4.941) 4.941 4.033 ( -0.000 0.000 0.329) 0.329 4.033 ( -0.000 0.000 0.329) 0.329 4.438 ( -0.000 0.000 9.427) 9.427 5.067 ( 0.000 -0.000 -2.845) 2.845 5.067 ( 0.000 -0.000 -2.845) 2.845 5.528 ( 0.000 -0.000 -1.789) 1.789 ======================= Grid point 277 (64/64) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 -0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 -0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 -0.000 -0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.237 ( -0.000 0.000 -0.000) 0.000 2.237 ( -0.000 0.000 -0.000) 0.000 2.276 ( 0.000 -0.000 0.000) 0.000 2.304 ( -0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 -0.000) 0.000 2.416 ( 0.000 -0.000 -0.000) 0.000 3.039 ( 0.000 -0.000 -0.000) 0.000 3.207 ( 0.000 -0.000 -0.000) 0.000 3.769 ( 0.000 -0.000 0.000) 0.000 4.029 ( 0.000 -0.000 0.000) 0.000 4.029 ( 0.000 -0.000 0.000) 0.000 4.338 ( 0.000 -0.000 0.000) 0.000 5.096 ( 0.000 -0.000 -0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12096 10.0 68.286 68.286 108.204 0.000 -0.000 0.000 3/12096 20.0 15.905 15.905 36.225 0.000 -0.000 0.000 3/12096 30.0 7.859 7.859 20.132 0.000 -0.000 0.000 3/12096 40.0 5.243 5.243 14.198 0.000 -0.000 0.000 3/12096 50.0 3.973 3.973 11.162 0.000 -0.000 0.000 3/12096 60.0 3.219 3.219 9.305 0.000 -0.000 0.000 3/12096 70.0 2.715 2.715 8.031 0.000 -0.000 0.000 3/12096 80.0 2.354 2.354 7.089 0.000 -0.000 0.000 3/12096 90.0 2.080 2.080 6.357 0.000 -0.000 0.000 3/12096 100.0 1.865 1.865 5.768 0.000 -0.000 0.000 3/12096 110.0 1.692 1.692 5.281 0.000 -0.000 0.000 3/12096 120.0 1.548 1.548 4.871 0.000 -0.000 0.000 3/12096 130.0 1.428 1.428 4.520 0.000 -0.000 0.000 3/12096 140.0 1.325 1.325 4.217 0.000 -0.000 0.000 3/12096 150.0 1.236 1.236 3.951 0.000 -0.000 0.000 3/12096 160.0 1.158 1.158 3.717 0.000 -0.000 0.000 3/12096 170.0 1.090 1.090 3.509 0.000 -0.000 0.000 3/12096 180.0 1.030 1.030 3.323 0.000 -0.000 0.000 3/12096 190.0 0.975 0.975 3.156 0.000 -0.000 0.000 3/12096 200.0 0.927 0.927 3.004 0.000 -0.000 0.000 3/12096 210.0 0.883 0.883 2.867 0.000 -0.000 0.000 3/12096 220.0 0.843 0.843 2.741 0.000 -0.000 0.000 3/12096 230.0 0.806 0.806 2.626 0.000 -0.000 0.000 3/12096 240.0 0.773 0.773 2.520 0.000 -0.000 0.000 3/12096 250.0 0.742 0.742 2.422 0.000 -0.000 0.000 3/12096 260.0 0.713 0.713 2.331 0.000 -0.000 0.000 3/12096 270.0 0.687 0.687 2.247 0.000 -0.000 0.000 3/12096 280.0 0.662 0.662 2.169 0.000 -0.000 0.000 3/12096 290.0 0.640 0.640 2.096 0.000 -0.000 0.000 3/12096 300.0 0.618 0.618 2.028 0.000 -0.000 0.000 3/12096 310.0 0.599 0.599 1.964 0.000 -0.000 0.000 3/12096 320.0 0.580 0.580 1.904 0.000 -0.000 0.000 3/12096 330.0 0.562 0.562 1.847 0.000 -0.000 0.000 3/12096 340.0 0.546 0.546 1.794 0.000 -0.000 0.000 3/12096 350.0 0.530 0.530 1.744 0.000 -0.000 0.000 3/12096 360.0 0.516 0.516 1.696 0.000 -0.000 0.000 3/12096 370.0 0.502 0.502 1.651 0.000 -0.000 0.000 3/12096 380.0 0.489 0.489 1.608 0.000 -0.000 0.000 3/12096 390.0 0.476 0.476 1.568 0.000 -0.000 0.000 3/12096 400.0 0.464 0.464 1.529 0.000 -0.000 0.000 3/12096 410.0 0.453 0.453 1.492 0.000 -0.000 0.000 3/12096 420.0 0.442 0.442 1.457 0.000 -0.000 0.000 3/12096 430.0 0.432 0.432 1.424 0.000 -0.000 0.000 3/12096 440.0 0.422 0.422 1.392 0.000 -0.000 0.000 3/12096 450.0 0.413 0.413 1.362 0.000 -0.000 0.000 3/12096 460.0 0.404 0.404 1.332 0.000 -0.000 0.000 3/12096 470.0 0.395 0.395 1.304 0.000 -0.000 0.000 3/12096 480.0 0.387 0.387 1.278 0.000 -0.000 0.000 3/12096 490.0 0.379 0.379 1.252 0.000 -0.000 0.000 3/12096 500.0 0.372 0.372 1.227 0.000 -0.000 0.000 3/12096 510.0 0.365 0.365 1.203 0.000 -0.000 0.000 3/12096 520.0 0.358 0.358 1.180 0.000 -0.000 0.000 3/12096 530.0 0.351 0.351 1.158 0.000 -0.000 0.000 3/12096 540.0 0.344 0.344 1.137 0.000 -0.000 0.000 3/12096 550.0 0.338 0.338 1.117 0.000 -0.000 0.000 3/12096 560.0 0.332 0.332 1.097 0.000 -0.000 0.000 3/12096 570.0 0.326 0.326 1.078 0.000 -0.000 0.000 3/12096 580.0 0.321 0.321 1.059 0.000 -0.000 0.000 3/12096 590.0 0.315 0.315 1.042 0.000 -0.000 0.000 3/12096 600.0 0.310 0.310 1.024 0.000 -0.000 0.000 3/12096 610.0 0.305 0.305 1.008 0.000 -0.000 0.000 3/12096 620.0 0.300 0.300 0.992 0.000 -0.000 0.000 3/12096 630.0 0.295 0.295 0.976 0.000 -0.000 0.000 3/12096 640.0 0.291 0.291 0.961 0.000 -0.000 0.000 3/12096 650.0 0.286 0.286 0.946 0.000 -0.000 0.000 3/12096 660.0 0.282 0.282 0.932 0.000 -0.000 0.000 3/12096 670.0 0.278 0.278 0.918 0.000 -0.000 0.000 3/12096 680.0 0.274 0.274 0.905 0.000 -0.000 0.000 3/12096 690.0 0.270 0.270 0.892 0.000 -0.000 0.000 3/12096 700.0 0.266 0.266 0.879 0.000 -0.000 0.000 3/12096 710.0 0.262 0.262 0.867 0.000 -0.000 0.000 3/12096 720.0 0.258 0.258 0.855 0.000 -0.000 0.000 3/12096 730.0 0.255 0.255 0.843 0.000 -0.000 0.000 3/12096 740.0 0.251 0.251 0.832 0.000 -0.000 0.000 3/12096 750.0 0.248 0.248 0.821 0.000 -0.000 0.000 3/12096 760.0 0.245 0.245 0.810 0.000 -0.000 0.000 3/12096 770.0 0.242 0.242 0.800 0.000 -0.000 0.000 3/12096 780.0 0.239 0.239 0.790 0.000 -0.000 0.000 3/12096 790.0 0.236 0.236 0.780 0.000 -0.000 0.000 3/12096 800.0 0.233 0.233 0.770 0.000 -0.000 0.000 3/12096 810.0 0.230 0.230 0.761 0.000 -0.000 0.000 3/12096 820.0 0.227 0.227 0.751 0.000 -0.000 0.000 3/12096 830.0 0.224 0.224 0.742 0.000 -0.000 0.000 3/12096 840.0 0.222 0.222 0.734 0.000 -0.000 0.000 3/12096 850.0 0.219 0.219 0.725 0.000 -0.000 0.000 3/12096 860.0 0.216 0.216 0.717 0.000 -0.000 0.000 3/12096 870.0 0.214 0.214 0.708 0.000 -0.000 0.000 3/12096 880.0 0.212 0.212 0.700 0.000 -0.000 0.000 3/12096 890.0 0.209 0.209 0.693 0.000 -0.000 0.000 3/12096 900.0 0.207 0.207 0.685 0.000 -0.000 0.000 3/12096 910.0 0.205 0.205 0.677 0.000 -0.000 0.000 3/12096 920.0 0.202 0.202 0.670 0.000 -0.000 0.000 3/12096 930.0 0.200 0.200 0.663 0.000 -0.000 0.000 3/12096 940.0 0.198 0.198 0.656 0.000 -0.000 0.000 3/12096 950.0 0.196 0.196 0.649 0.000 -0.000 0.000 3/12096 960.0 0.194 0.194 0.642 0.000 -0.000 0.000 3/12096 970.0 0.192 0.192 0.636 0.000 -0.000 0.000 3/12096 980.0 0.190 0.190 0.629 0.000 -0.000 0.000 3/12096 990.0 0.188 0.188 0.623 0.000 -0.000 0.000 3/12096 1000.0 0.186 0.186 0.617 0.000 -0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m1684.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:07:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|