----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:48:18]------------------------- Compiled with OpenMP support (max 48 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 -4.281272845000000 4.281272845000000 3.639169695000000 b 4.281272845000000 -4.281272845000000 3.639169695000000 c 4.281272845000000 4.281272845000000 -3.639169695000000 Atomic positions (fractional): *1 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 *3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *5 Te 0.67839236271292 0.82160763728708 0.50000000000000 127.600 6 Te 0.17839236271292 0.67839236271292 0.85678472542585 127.600 7 Te 0.82160763728708 0.32160763728708 0.14321527457415 127.600 8 Te 0.32160763728708 0.17839236271292 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.562545690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.562545690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.278339390000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 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 0.32160763728708 0.17839236271292 0.50000000000000 127.600 > 5 10 Te 0.67839236271292 0.17839236271292 0.00000000000000 127.600 > 6 11 Te 0.82160763728708 0.32160763728708 0.50000000000000 127.600 > 7 12 Te 0.17839236271292 0.32160763728708 0.00000000000000 127.600 > 8 13 Te 0.82160763728708 0.67839236271292 0.00000000000000 127.600 > 5 14 Te 0.17839236271292 0.67839236271292 0.50000000000000 127.600 > 6 15 Te 0.32160763728708 0.82160763728708 0.00000000000000 127.600 > 7 16 Te 0.67839236271292 0.82160763728708 0.50000000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.125091380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.125091380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.556678780000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 2 10 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 2 11 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 2 12 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 2 13 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 2 14 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 2 15 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 2 16 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 2 17 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 2 26 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 2 27 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 2 28 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 2 29 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 2 30 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 2 31 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 2 32 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 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 0.16080381864354 0.08919618135646 0.25000000000000 127.600 > 5 66 Te 0.66080381864354 0.08919618135646 0.25000000000000 127.600 > 5 67 Te 0.16080381864354 0.58919618135646 0.25000000000000 127.600 > 5 68 Te 0.66080381864354 0.58919618135646 0.25000000000000 127.600 > 5 69 Te 0.16080381864354 0.08919618135646 0.75000000000000 127.600 > 5 70 Te 0.66080381864354 0.08919618135646 0.75000000000000 127.600 > 5 71 Te 0.16080381864354 0.58919618135646 0.75000000000000 127.600 > 5 72 Te 0.66080381864354 0.58919618135646 0.75000000000000 127.600 > 5 73 Te 0.33919618135646 0.08919618135646 0.00000000000000 127.600 > 6 74 Te 0.83919618135646 0.08919618135646 0.00000000000000 127.600 > 6 75 Te 0.33919618135646 0.58919618135646 0.00000000000000 127.600 > 6 76 Te 0.83919618135646 0.58919618135646 0.00000000000000 127.600 > 6 77 Te 0.33919618135646 0.08919618135646 0.50000000000000 127.600 > 6 78 Te 0.83919618135646 0.08919618135646 0.50000000000000 127.600 > 6 79 Te 0.33919618135646 0.58919618135646 0.50000000000000 127.600 > 6 80 Te 0.83919618135646 0.58919618135646 0.50000000000000 127.600 > 6 81 Te 0.41080381864354 0.16080381864354 0.25000000000000 127.600 > 7 82 Te 0.91080381864354 0.16080381864354 0.25000000000000 127.600 > 7 83 Te 0.41080381864354 0.66080381864354 0.25000000000000 127.600 > 7 84 Te 0.91080381864354 0.66080381864354 0.25000000000000 127.600 > 7 85 Te 0.41080381864354 0.16080381864354 0.75000000000000 127.600 > 7 86 Te 0.91080381864354 0.16080381864354 0.75000000000000 127.600 > 7 87 Te 0.41080381864354 0.66080381864354 0.75000000000000 127.600 > 7 88 Te 0.91080381864354 0.66080381864354 0.75000000000000 127.600 > 7 89 Te 0.08919618135646 0.16080381864354 0.00000000000000 127.600 > 8 90 Te 0.58919618135646 0.16080381864354 0.00000000000000 127.600 > 8 91 Te 0.08919618135646 0.66080381864354 0.00000000000000 127.600 > 8 92 Te 0.58919618135646 0.66080381864354 0.00000000000000 127.600 > 8 93 Te 0.08919618135646 0.16080381864354 0.50000000000000 127.600 > 8 94 Te 0.58919618135646 0.16080381864354 0.50000000000000 127.600 > 8 95 Te 0.08919618135646 0.66080381864354 0.50000000000000 127.600 > 8 96 Te 0.58919618135646 0.66080381864354 0.50000000000000 127.600 > 8 97 Te 0.41080381864354 0.33919618135646 0.00000000000000 127.600 > 5 98 Te 0.91080381864354 0.33919618135646 0.00000000000000 127.600 > 5 99 Te 0.41080381864354 0.83919618135646 0.00000000000000 127.600 > 5 100 Te 0.91080381864354 0.83919618135646 0.00000000000000 127.600 > 5 101 Te 0.41080381864354 0.33919618135646 0.50000000000000 127.600 > 5 102 Te 0.91080381864354 0.33919618135646 0.50000000000000 127.600 > 5 103 Te 0.41080381864354 0.83919618135646 0.50000000000000 127.600 > 5 104 Te 0.91080381864354 0.83919618135646 0.50000000000000 127.600 > 5 105 Te 0.08919618135646 0.33919618135646 0.25000000000000 127.600 > 6 106 Te 0.58919618135646 0.33919618135646 0.25000000000000 127.600 > 6 107 Te 0.08919618135646 0.83919618135646 0.25000000000000 127.600 > 6 108 Te 0.58919618135646 0.83919618135646 0.25000000000000 127.600 > 6 109 Te 0.08919618135646 0.33919618135646 0.75000000000000 127.600 > 6 110 Te 0.58919618135646 0.33919618135646 0.75000000000000 127.600 > 6 111 Te 0.08919618135646 0.83919618135646 0.75000000000000 127.600 > 6 112 Te 0.58919618135646 0.83919618135646 0.75000000000000 127.600 > 6 113 Te 0.16080381864354 0.41080381864354 0.00000000000000 127.600 > 7 114 Te 0.66080381864354 0.41080381864354 0.00000000000000 127.600 > 7 115 Te 0.16080381864354 0.91080381864354 0.00000000000000 127.600 > 7 116 Te 0.66080381864354 0.91080381864354 0.00000000000000 127.600 > 7 117 Te 0.16080381864354 0.41080381864354 0.50000000000000 127.600 > 7 118 Te 0.66080381864354 0.41080381864354 0.50000000000000 127.600 > 7 119 Te 0.16080381864354 0.91080381864354 0.50000000000000 127.600 > 7 120 Te 0.66080381864354 0.91080381864354 0.50000000000000 127.600 > 7 121 Te 0.33919618135646 0.41080381864354 0.25000000000000 127.600 > 8 122 Te 0.83919618135646 0.41080381864354 0.25000000000000 127.600 > 8 123 Te 0.33919618135646 0.91080381864354 0.25000000000000 127.600 > 8 124 Te 0.83919618135646 0.91080381864354 0.25000000000000 127.600 > 8 125 Te 0.33919618135646 0.41080381864354 0.75000000000000 127.600 > 8 126 Te 0.83919618135646 0.41080381864354 0.75000000000000 127.600 > 8 127 Te 0.33919618135646 0.91080381864354 0.75000000000000 127.600 > 8 128 Te 0.83919618135646 0.91080381864354 0.75000000000000 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1449675 0.0000000 0.0000000 0.0000000 7.1449675 0.0000000 0.0000000 0.0000000 10.3765983 -------------------------- Born effective charges -------------------------- 1 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 2 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 3 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 4 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 5 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 6 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 7 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 8 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 80 / 80 - Time: 0.178 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.183 --------------------------------- 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 04:48:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:48:22]------------------------- Compiled with OpenMP support (max 48 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 -4.281272845000000 4.281272845000000 3.639169695000000 b 4.281272845000000 -4.281272845000000 3.639169695000000 c 4.281272845000000 4.281272845000000 -3.639169695000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 5 Te 0.67839236271292 0.82160763728708 0.50000000000000 127.600 6 Te 0.17839236271292 0.67839236271292 0.85678472542585 127.600 7 Te 0.82160763728708 0.32160763728708 0.14321527457415 127.600 8 Te 0.32160763728708 0.17839236271292 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.125091380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.125091380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.556678780000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 9 17 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 9 26 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 9 27 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 9 28 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 9 29 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 9 30 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 9 31 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 9 32 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 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 0.16080381864354 0.08919618135646 0.25000000000000 127.600 > 65 66 Te 0.66080381864354 0.08919618135646 0.25000000000000 127.600 > 65 67 Te 0.16080381864354 0.58919618135646 0.25000000000000 127.600 > 65 68 Te 0.66080381864354 0.58919618135646 0.25000000000000 127.600 > 65 69 Te 0.16080381864354 0.08919618135646 0.75000000000000 127.600 > 65 70 Te 0.66080381864354 0.08919618135646 0.75000000000000 127.600 > 65 71 Te 0.16080381864354 0.58919618135646 0.75000000000000 127.600 > 65 72 Te 0.66080381864354 0.58919618135646 0.75000000000000 127.600 > 65 73 Te 0.33919618135646 0.08919618135646 0.00000000000000 127.600 > 73 74 Te 0.83919618135646 0.08919618135646 0.00000000000000 127.600 > 73 75 Te 0.33919618135646 0.58919618135646 0.00000000000000 127.600 > 73 76 Te 0.83919618135646 0.58919618135646 0.00000000000000 127.600 > 73 77 Te 0.33919618135646 0.08919618135646 0.50000000000000 127.600 > 73 78 Te 0.83919618135646 0.08919618135646 0.50000000000000 127.600 > 73 79 Te 0.33919618135646 0.58919618135646 0.50000000000000 127.600 > 73 80 Te 0.83919618135646 0.58919618135646 0.50000000000000 127.600 > 73 81 Te 0.41080381864354 0.16080381864354 0.25000000000000 127.600 > 81 82 Te 0.91080381864354 0.16080381864354 0.25000000000000 127.600 > 81 83 Te 0.41080381864354 0.66080381864354 0.25000000000000 127.600 > 81 84 Te 0.91080381864354 0.66080381864354 0.25000000000000 127.600 > 81 85 Te 0.41080381864354 0.16080381864354 0.75000000000000 127.600 > 81 86 Te 0.91080381864354 0.16080381864354 0.75000000000000 127.600 > 81 87 Te 0.41080381864354 0.66080381864354 0.75000000000000 127.600 > 81 88 Te 0.91080381864354 0.66080381864354 0.75000000000000 127.600 > 81 89 Te 0.08919618135646 0.16080381864354 0.00000000000000 127.600 > 89 90 Te 0.58919618135646 0.16080381864354 0.00000000000000 127.600 > 89 91 Te 0.08919618135646 0.66080381864354 0.00000000000000 127.600 > 89 92 Te 0.58919618135646 0.66080381864354 0.00000000000000 127.600 > 89 93 Te 0.08919618135646 0.16080381864354 0.50000000000000 127.600 > 89 94 Te 0.58919618135646 0.16080381864354 0.50000000000000 127.600 > 89 95 Te 0.08919618135646 0.66080381864354 0.50000000000000 127.600 > 89 96 Te 0.58919618135646 0.66080381864354 0.50000000000000 127.600 > 89 97 Te 0.41080381864354 0.33919618135646 0.00000000000000 127.600 > 65 98 Te 0.91080381864354 0.33919618135646 0.00000000000000 127.600 > 65 99 Te 0.41080381864354 0.83919618135646 0.00000000000000 127.600 > 65 100 Te 0.91080381864354 0.83919618135646 0.00000000000000 127.600 > 65 101 Te 0.41080381864354 0.33919618135646 0.50000000000000 127.600 > 65 102 Te 0.91080381864354 0.33919618135646 0.50000000000000 127.600 > 65 103 Te 0.41080381864354 0.83919618135646 0.50000000000000 127.600 > 65 104 Te 0.91080381864354 0.83919618135646 0.50000000000000 127.600 > 65 105 Te 0.08919618135646 0.33919618135646 0.25000000000000 127.600 > 73 106 Te 0.58919618135646 0.33919618135646 0.25000000000000 127.600 > 73 107 Te 0.08919618135646 0.83919618135646 0.25000000000000 127.600 > 73 108 Te 0.58919618135646 0.83919618135646 0.25000000000000 127.600 > 73 109 Te 0.08919618135646 0.33919618135646 0.75000000000000 127.600 > 73 110 Te 0.58919618135646 0.33919618135646 0.75000000000000 127.600 > 73 111 Te 0.08919618135646 0.83919618135646 0.75000000000000 127.600 > 73 112 Te 0.58919618135646 0.83919618135646 0.75000000000000 127.600 > 73 113 Te 0.16080381864354 0.41080381864354 0.00000000000000 127.600 > 81 114 Te 0.66080381864354 0.41080381864354 0.00000000000000 127.600 > 81 115 Te 0.16080381864354 0.91080381864354 0.00000000000000 127.600 > 81 116 Te 0.66080381864354 0.91080381864354 0.00000000000000 127.600 > 81 117 Te 0.16080381864354 0.41080381864354 0.50000000000000 127.600 > 81 118 Te 0.66080381864354 0.41080381864354 0.50000000000000 127.600 > 81 119 Te 0.16080381864354 0.91080381864354 0.50000000000000 127.600 > 81 120 Te 0.66080381864354 0.91080381864354 0.50000000000000 127.600 > 81 121 Te 0.33919618135646 0.41080381864354 0.25000000000000 127.600 > 89 122 Te 0.83919618135646 0.41080381864354 0.25000000000000 127.600 > 89 123 Te 0.33919618135646 0.91080381864354 0.25000000000000 127.600 > 89 124 Te 0.83919618135646 0.91080381864354 0.25000000000000 127.600 > 89 125 Te 0.33919618135646 0.41080381864354 0.75000000000000 127.600 > 89 126 Te 0.83919618135646 0.41080381864354 0.75000000000000 127.600 > 89 127 Te 0.33919618135646 0.91080381864354 0.75000000000000 127.600 > 89 128 Te 0.83919618135646 0.91080381864354 0.75000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1449675 0.0000000 0.0000000 0.0000000 7.1449675 0.0000000 0.0000000 0.0000000 10.3765983 -------------------------- Born effective charges -------------------------- 1 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 2 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 3 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 4 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 5 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 6 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 7 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 8 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 ---------------------------------------------------------------------------- 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 04:48:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:48:28]------------------------- Compiled with OpenMP support (max 48 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 -4.281272845000000 4.281272845000000 3.639169695000000 b 4.281272845000000 -4.281272845000000 3.639169695000000 c 4.281272845000000 4.281272845000000 -3.639169695000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 5 Te 0.67839236271292 0.82160763728708 0.50000000000000 127.600 6 Te 0.17839236271292 0.67839236271292 0.85678472542585 127.600 7 Te 0.82160763728708 0.32160763728708 0.14321527457415 127.600 8 Te 0.32160763728708 0.17839236271292 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.125091380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.125091380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.556678780000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 1 9 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 9 14 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 9 15 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 9 16 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 9 17 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 9 26 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 9 27 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 9 28 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 9 29 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 9 30 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 9 31 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 9 32 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 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 0.16080381864354 0.08919618135646 0.25000000000000 127.600 > 65 66 Te 0.66080381864354 0.08919618135646 0.25000000000000 127.600 > 65 67 Te 0.16080381864354 0.58919618135646 0.25000000000000 127.600 > 65 68 Te 0.66080381864354 0.58919618135646 0.25000000000000 127.600 > 65 69 Te 0.16080381864354 0.08919618135646 0.75000000000000 127.600 > 65 70 Te 0.66080381864354 0.08919618135646 0.75000000000000 127.600 > 65 71 Te 0.16080381864354 0.58919618135646 0.75000000000000 127.600 > 65 72 Te 0.66080381864354 0.58919618135646 0.75000000000000 127.600 > 65 73 Te 0.33919618135646 0.08919618135646 0.00000000000000 127.600 > 73 74 Te 0.83919618135646 0.08919618135646 0.00000000000000 127.600 > 73 75 Te 0.33919618135646 0.58919618135646 0.00000000000000 127.600 > 73 76 Te 0.83919618135646 0.58919618135646 0.00000000000000 127.600 > 73 77 Te 0.33919618135646 0.08919618135646 0.50000000000000 127.600 > 73 78 Te 0.83919618135646 0.08919618135646 0.50000000000000 127.600 > 73 79 Te 0.33919618135646 0.58919618135646 0.50000000000000 127.600 > 73 80 Te 0.83919618135646 0.58919618135646 0.50000000000000 127.600 > 73 81 Te 0.41080381864354 0.16080381864354 0.25000000000000 127.600 > 81 82 Te 0.91080381864354 0.16080381864354 0.25000000000000 127.600 > 81 83 Te 0.41080381864354 0.66080381864354 0.25000000000000 127.600 > 81 84 Te 0.91080381864354 0.66080381864354 0.25000000000000 127.600 > 81 85 Te 0.41080381864354 0.16080381864354 0.75000000000000 127.600 > 81 86 Te 0.91080381864354 0.16080381864354 0.75000000000000 127.600 > 81 87 Te 0.41080381864354 0.66080381864354 0.75000000000000 127.600 > 81 88 Te 0.91080381864354 0.66080381864354 0.75000000000000 127.600 > 81 89 Te 0.08919618135646 0.16080381864354 0.00000000000000 127.600 > 89 90 Te 0.58919618135646 0.16080381864354 0.00000000000000 127.600 > 89 91 Te 0.08919618135646 0.66080381864354 0.00000000000000 127.600 > 89 92 Te 0.58919618135646 0.66080381864354 0.00000000000000 127.600 > 89 93 Te 0.08919618135646 0.16080381864354 0.50000000000000 127.600 > 89 94 Te 0.58919618135646 0.16080381864354 0.50000000000000 127.600 > 89 95 Te 0.08919618135646 0.66080381864354 0.50000000000000 127.600 > 89 96 Te 0.58919618135646 0.66080381864354 0.50000000000000 127.600 > 89 97 Te 0.41080381864354 0.33919618135646 0.00000000000000 127.600 > 65 98 Te 0.91080381864354 0.33919618135646 0.00000000000000 127.600 > 65 99 Te 0.41080381864354 0.83919618135646 0.00000000000000 127.600 > 65 100 Te 0.91080381864354 0.83919618135646 0.00000000000000 127.600 > 65 101 Te 0.41080381864354 0.33919618135646 0.50000000000000 127.600 > 65 102 Te 0.91080381864354 0.33919618135646 0.50000000000000 127.600 > 65 103 Te 0.41080381864354 0.83919618135646 0.50000000000000 127.600 > 65 104 Te 0.91080381864354 0.83919618135646 0.50000000000000 127.600 > 65 105 Te 0.08919618135646 0.33919618135646 0.25000000000000 127.600 > 73 106 Te 0.58919618135646 0.33919618135646 0.25000000000000 127.600 > 73 107 Te 0.08919618135646 0.83919618135646 0.25000000000000 127.600 > 73 108 Te 0.58919618135646 0.83919618135646 0.25000000000000 127.600 > 73 109 Te 0.08919618135646 0.33919618135646 0.75000000000000 127.600 > 73 110 Te 0.58919618135646 0.33919618135646 0.75000000000000 127.600 > 73 111 Te 0.08919618135646 0.83919618135646 0.75000000000000 127.600 > 73 112 Te 0.58919618135646 0.83919618135646 0.75000000000000 127.600 > 73 113 Te 0.16080381864354 0.41080381864354 0.00000000000000 127.600 > 81 114 Te 0.66080381864354 0.41080381864354 0.00000000000000 127.600 > 81 115 Te 0.16080381864354 0.91080381864354 0.00000000000000 127.600 > 81 116 Te 0.66080381864354 0.91080381864354 0.00000000000000 127.600 > 81 117 Te 0.16080381864354 0.41080381864354 0.50000000000000 127.600 > 81 118 Te 0.66080381864354 0.41080381864354 0.50000000000000 127.600 > 81 119 Te 0.16080381864354 0.91080381864354 0.50000000000000 127.600 > 81 120 Te 0.66080381864354 0.91080381864354 0.50000000000000 127.600 > 81 121 Te 0.33919618135646 0.41080381864354 0.25000000000000 127.600 > 89 122 Te 0.83919618135646 0.41080381864354 0.25000000000000 127.600 > 89 123 Te 0.33919618135646 0.91080381864354 0.25000000000000 127.600 > 89 124 Te 0.83919618135646 0.91080381864354 0.25000000000000 127.600 > 89 125 Te 0.33919618135646 0.41080381864354 0.75000000000000 127.600 > 89 126 Te 0.83919618135646 0.41080381864354 0.75000000000000 127.600 > 89 127 Te 0.33919618135646 0.91080381864354 0.75000000000000 127.600 > 89 128 Te 0.83919618135646 0.91080381864354 0.75000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1449675 0.0000000 0.0000000 0.0000000 7.1449675 0.0000000 0.0000000 0.0000000 10.3765983 -------------------------- Born effective charges -------------------------- 1 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 2 K 1.3946952 0.0000000 0.0000000 0.0000000 1.3946952 0.0000000 0.0000000 0.0000000 1.0643109 3 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 4 In 2.2462005 0.0000000 0.0000000 0.0000000 2.2462005 0.0000000 0.0000000 0.0000000 3.8796678 5 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 6 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 7 Te -1.8204478 -0.2624236 0.0000000 -0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 8 Te -1.8204478 0.2624236 0.0000000 0.2624236 -1.8204478 0.0000000 0.0000000 0.0000000 -2.4719894 ---------------------------------------------------------------------------- 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: 0.65, Number of G-points: 313, Lambda: 0.19 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: 1.64e-04 1.64e-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 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 5.544 ( 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: 1.64e-04 1.64e-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| 0.321 ( 8.597 8.597 0.000) 12.159 0.375 ( 8.946 8.946 0.000) 12.651 0.678 ( 14.378 14.378 0.000) 20.334 1.345 ( 0.215 0.215 0.000) 0.304 1.398 ( 2.698 2.698 0.000) 3.816 1.666 ( -2.089 -2.089 0.000) 2.954 1.800 ( 0.388 0.388 0.000) 0.549 1.849 ( 2.222 2.222 0.000) 3.142 2.221 ( 1.536 1.536 0.000) 2.173 2.338 ( -0.424 -0.424 0.000) 0.600 2.534 ( 0.779 0.779 0.000) 1.102 2.623 ( -2.320 -2.320 0.000) 3.282 2.687 ( 0.473 0.473 0.000) 0.669 3.233 ( 2.248 2.248 0.000) 3.179 3.394 ( -0.341 -0.341 0.000) 0.482 3.664 ( -4.076 -4.076 0.000) 5.765 3.749 ( 0.175 0.175 0.000) 0.247 4.035 ( 0.137 0.137 0.000) 0.194 4.057 ( -0.605 -0.605 0.000) 0.856 4.070 ( -0.028 -0.028 0.000) 0.040 4.290 ( 0.154 0.154 0.000) 0.218 4.776 ( 0.392 0.392 0.000) 0.555 5.185 ( 0.043 0.043 0.000) 0.061 5.546 ( 0.215 0.215 0.000) 0.304 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.670 ( 5.821 5.821 0.000) 8.232 0.681 ( 9.799 9.799 0.000) 13.858 1.057 ( 5.599 5.599 0.000) 7.918 1.344 ( -0.344 -0.344 0.000) 0.486 1.489 ( -6.519 -6.519 0.000) 9.219 1.510 ( 2.520 2.520 0.000) 3.564 1.884 ( 3.286 3.286 0.000) 4.647 2.045 ( 7.023 7.023 0.000) 9.931 2.226 ( -1.618 -1.618 0.000) 2.288 2.319 ( -0.433 -0.433 0.000) 0.612 2.533 ( -1.964 -1.964 0.000) 2.778 2.544 ( -0.636 -0.636 0.000) 0.899 2.708 ( 0.490 0.490 0.000) 0.693 3.322 ( 1.994 1.994 0.000) 2.820 3.390 ( 0.187 0.187 0.000) 0.265 3.458 ( -5.348 -5.348 0.000) 7.563 3.777 ( 0.905 0.905 0.000) 1.280 4.029 ( -0.677 -0.677 0.000) 0.957 4.046 ( 0.353 0.353 0.000) 0.500 4.064 ( -0.264 -0.264 0.000) 0.373 4.297 ( 0.204 0.204 0.000) 0.289 4.783 ( -0.057 -0.057 0.000) 0.080 5.164 ( -1.051 -1.051 0.000) 1.486 5.566 ( 0.732 0.732 0.000) 1.035 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.791 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.261 ( -0.000 -0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.585 ( 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: 1.64e-04 1.64e-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| 0.410 ( 0.000 9.147 10.576) 13.983 0.465 ( 0.000 11.765 11.142) 16.204 0.736 ( -0.000 9.700 23.284) 25.224 1.360 ( 0.000 1.587 0.057) 1.588 1.369 ( 0.000 2.058 1.161) 2.363 1.711 ( -0.000 -0.287 2.014) 2.035 1.768 ( -0.000 -2.829 -0.960) 2.988 1.839 ( 0.000 3.579 -0.805) 3.669 2.173 ( 0.000 1.288 -2.740) 3.028 2.385 ( 0.000 -0.371 -11.355) 11.361 2.479 ( -0.000 -1.510 10.537) 10.644 2.700 ( -0.000 -0.087 3.539) 3.540 2.708 ( -0.000 0.617 3.067) 3.128 3.242 ( -0.000 0.389 2.591) 2.620 3.372 ( -0.000 -0.839 -0.865) 1.205 3.463 ( 0.000 4.154 -9.449) 10.322 3.724 ( 0.000 0.701 -0.728) 1.010 3.972 ( 0.000 0.011 -6.312) 6.312 4.062 ( -0.000 -0.574 -0.070) 0.578 4.070 ( 0.000 0.177 -0.114) 0.211 4.654 ( -0.000 -9.464 14.480) 17.298 4.808 ( 0.000 2.145 1.898) 2.864 5.138 ( 0.000 -0.363 -0.923) 0.992 5.500 ( 0.000 0.117 -4.485) 4.486 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.631 ( 3.404 10.642 7.513) 13.464 0.721 ( 4.013 7.849 12.187) 15.040 0.996 ( 3.077 8.771 5.996) 11.061 1.372 ( -1.529 -0.132 0.409) 1.588 1.430 ( 1.571 2.439 -2.094) 3.578 1.627 ( -5.291 -2.200 0.930) 5.805 1.819 ( 4.446 1.725 1.086) 4.891 1.950 ( 2.562 7.242 0.326) 7.689 2.195 ( 0.009 0.062 -4.219) 4.220 2.370 ( -0.612 -0.831 -10.196) 10.248 2.452 ( -0.295 -0.902 10.634) 10.676 2.685 ( -0.703 0.121 5.653) 5.697 2.744 ( 1.203 0.893 4.719) 4.951 3.274 ( 3.025 -1.263 -1.667) 3.677 3.362 ( 0.507 -0.438 0.805) 1.047 3.449 ( -2.557 -2.594 -7.284) 8.144 3.737 ( 0.575 -0.082 -2.060) 2.141 3.975 ( 0.112 0.301 -6.343) 6.351 4.043 ( -0.540 -0.549 -0.027) 0.771 4.071 ( -0.187 0.027 0.114) 0.221 4.500 ( -1.085 -3.867 15.740) 16.245 4.835 ( -2.502 3.243 1.782) 4.467 5.137 ( -0.442 -0.005 -3.488) 3.516 5.511 ( 0.601 0.630 -4.172) 4.261 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.900 ( 1.981 3.747 11.460) 12.219 0.932 ( 6.743 8.201 4.865) 11.679 1.122 ( 0.805 -0.659 1.076) 1.497 1.324 ( -1.812 -0.192 -2.140) 2.811 1.442 ( -9.396 1.985 1.398) 9.705 1.505 ( 0.632 0.518 -4.001) 4.084 1.923 ( 1.301 2.475 -3.362) 4.373 2.165 ( -1.189 -1.158 -1.637) 2.331 2.190 ( 5.092 5.959 0.242) 7.842 2.326 ( -2.078 -1.025 -8.826) 9.125 2.433 ( -0.067 -0.460 11.804) 11.813 2.673 ( -0.686 -0.211 7.096) 7.133 2.772 ( 0.351 0.275 5.424) 5.443 3.262 ( 0.489 -3.408 -5.563) 6.542 3.359 ( 0.821 -1.679 -2.643) 3.237 3.379 ( 1.076 -0.717 1.826) 2.237 3.748 ( 0.848 -0.319 -3.699) 3.808 3.983 ( -0.275 0.506 -5.896) 5.925 4.029 ( -0.451 0.161 -0.440) 0.651 4.063 ( -0.308 -0.136 0.307) 0.456 4.448 ( 0.022 -1.018 12.972) 13.012 4.840 ( -3.393 3.341 1.913) 5.132 5.114 ( -1.183 -0.049 -3.246) 3.455 5.540 ( 0.568 0.594 -3.881) 3.967 ======================= Grid point 13 (8/64) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.766 ( 0.000 8.029 8.783) 11.900 0.876 ( 0.000 10.700 7.938) 13.323 1.221 ( -0.000 0.011 16.410) 16.410 1.361 ( 0.000 -0.752 -1.827) 1.976 1.397 ( 0.000 -0.864 -2.165) 2.331 1.717 ( -0.000 -0.242 0.191) 0.308 1.786 ( 0.000 3.016 3.686) 4.763 1.957 ( 0.000 5.594 2.172) 6.001 2.097 ( 0.000 -0.226 -4.699) 4.704 2.127 ( 0.000 0.646 -14.051) 14.066 2.722 ( -0.000 0.141 14.900) 14.900 2.820 ( -0.000 2.297 6.244) 6.653 2.826 ( -0.000 2.134 5.895) 6.269 3.192 ( -0.000 -3.489 -2.724) 4.427 3.331 ( 0.000 -1.576 -6.225) 6.421 3.397 ( -0.000 0.092 1.810) 1.812 3.685 ( 0.000 -1.628 -2.629) 3.092 3.795 ( 0.000 0.751 -11.728) 11.753 4.054 ( -0.000 -0.355 0.421) 0.551 4.073 ( 0.000 0.269 0.008) 0.269 4.778 ( -0.000 -3.198 10.216) 10.705 4.899 ( 0.000 2.705 1.687) 3.188 5.113 ( -0.000 -2.480 1.439) 2.868 5.387 ( 0.000 1.119 -7.719) 7.800 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.952 ( 3.040 7.266 7.034) 10.560 1.079 ( 1.580 7.411 7.692) 10.798 1.207 ( -0.120 -1.604 8.024) 8.184 1.319 ( -1.539 -1.836 -1.753) 2.968 1.377 ( 0.731 -1.047 -4.884) 5.048 1.651 ( -6.754 2.058 1.794) 7.285 1.854 ( -1.315 1.407 -3.205) 3.739 2.071 ( -1.246 2.965 -6.873) 7.588 2.123 ( 3.868 2.547 -0.593) 4.669 2.179 ( 2.624 2.265 -6.211) 7.113 2.730 ( 0.384 0.278 17.028) 17.034 2.829 ( -1.815 1.595 7.176) 7.572 2.891 ( 0.903 1.520 7.209) 7.422 3.140 ( 0.969 -3.463 -4.471) 5.738 3.269 ( 0.365 -3.504 -5.019) 6.132 3.391 ( 1.433 -2.056 1.327) 2.836 3.650 ( 0.194 -1.655 -4.601) 4.893 3.818 ( -0.433 1.835 -10.721) 10.886 4.045 ( -0.702 0.309 0.493) 0.912 4.075 ( -0.376 0.083 0.000) 0.385 4.721 ( 0.380 -2.561 13.380) 13.628 4.936 ( -2.048 3.170 1.104) 3.932 5.071 ( -1.277 -0.598 -2.530) 2.897 5.422 ( 0.412 1.765 -6.814) 7.051 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.31 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.104 ( 1.112 -1.112 4.023) 4.319 1.145 ( -1.019 1.019 4.514) 4.739 1.206 ( 0.061 -0.061 14.208) 14.209 1.262 ( -0.785 0.785 -4.720) 4.849 1.376 ( 1.149 -1.149 -7.264) 7.444 1.588 ( -6.944 6.944 2.740) 10.195 1.843 ( -1.868 1.868 -6.956) 7.440 2.064 ( -0.643 0.643 -9.265) 9.309 2.198 ( -1.343 1.343 -2.902) 3.467 2.267 ( 1.440 -1.440 -0.439) 2.083 2.742 ( 0.077 -0.077 18.834) 18.834 2.818 ( -1.520 1.520 6.694) 7.031 2.912 ( -0.270 0.270 7.748) 7.758 3.104 ( 1.599 -1.599 -5.149) 5.624 3.243 ( 2.925 -2.925 -4.293) 5.962 3.383 ( 2.448 -2.448 1.137) 3.644 3.636 ( 0.895 -0.895 -5.626) 5.767 3.835 ( -1.517 1.517 -10.219) 10.441 4.041 ( -0.882 0.882 0.437) 1.322 4.068 ( -0.243 0.243 -0.003) 0.343 4.700 ( 1.267 -1.267 14.137) 14.250 4.946 ( -3.140 3.140 1.409) 4.659 5.048 ( -0.609 0.609 -3.939) 4.032 5.448 ( -0.798 0.798 -6.464) 6.562 ======================= Grid point 19 (11/64) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.674 ( -4.827 4.827 11.128) 13.055 0.750 ( -6.881 6.881 8.186) 12.717 1.220 ( -0.137 0.137 21.625) 21.626 1.372 ( -0.215 0.215 -0.503) 0.588 1.387 ( 0.223 -0.223 -0.360) 0.478 1.685 ( 2.692 -2.692 0.042) 3.807 1.833 ( -4.180 4.180 1.260) 6.044 1.854 ( -0.704 0.704 3.196) 3.347 2.109 ( -0.313 0.313 -3.748) 3.774 2.121 ( -0.562 0.562 -14.600) 14.622 2.722 ( -0.140 0.140 13.967) 13.968 2.778 ( -0.363 0.363 5.320) 5.345 2.815 ( -1.936 1.936 5.213) 5.888 3.263 ( 1.156 -1.156 -3.247) 3.635 3.309 ( 0.310 -0.310 -4.194) 4.217 3.399 ( -1.292 1.292 1.150) 2.159 3.702 ( 0.570 -0.570 -1.624) 1.813 3.789 ( 0.029 -0.029 -12.197) 12.197 4.055 ( 0.550 -0.550 0.176) 0.797 4.071 ( -0.130 0.130 0.129) 0.225 4.827 ( 1.048 -1.048 7.044) 7.199 4.850 ( -0.350 0.350 3.078) 3.118 5.147 ( 2.999 -2.999 3.771) 5.675 5.377 ( -0.547 0.547 -8.181) 8.218 ======================= Grid point 20 (12/64) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.071 ( 0.000 6.660 7.465) 10.004 1.161 ( 0.000 5.638 2.332) 6.102 1.222 ( -0.000 -4.249 -4.599) 6.261 1.248 ( -0.000 -4.802 -3.971) 6.231 1.514 ( -0.000 -1.493 14.201) 14.279 1.721 ( 0.000 1.525 -3.121) 3.473 1.848 ( 0.000 -0.521 -1.579) 1.663 1.897 ( 0.000 2.314 -10.062) 10.325 2.064 ( 0.000 1.824 -0.097) 1.826 2.066 ( 0.000 1.501 -0.554) 1.600 2.963 ( -0.000 2.615 5.688) 6.260 3.011 ( -0.000 3.228 5.968) 6.785 3.060 ( -0.000 -3.357 -2.775) 4.356 3.068 ( -0.000 0.998 11.617) 11.659 3.176 ( -0.000 -2.662 -1.326) 2.974 3.340 ( 0.000 -3.854 -6.178) 7.282 3.581 ( -0.000 -3.214 -1.951) 3.760 3.623 ( 0.000 4.275 -7.568) 8.692 4.065 ( -0.000 0.155 0.646) 0.664 4.075 ( 0.000 0.141 -0.373) 0.399 4.906 ( -0.000 -0.046 4.995) 4.995 4.949 ( 0.000 0.974 -0.792) 1.255 5.112 ( -0.000 -4.102 5.724) 7.042 5.267 ( 0.000 3.593 -8.472) 9.203 ======================= Grid point 21 (13/64) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.116 ( 1.207 -4.540 -5.107) 6.939 1.169 ( 2.474 -4.657 -6.722) 8.543 1.199 ( 0.643 4.631 3.840) 6.050 1.253 ( -1.214 2.030 2.924) 3.761 1.503 ( 0.427 -0.187 14.537) 14.544 1.754 ( -2.194 3.795 -1.090) 4.517 1.784 ( -5.986 2.752 -3.225) 7.336 1.884 ( -3.528 1.379 -11.662) 12.261 2.115 ( 2.819 -0.953 -4.219) 5.163 2.160 ( 4.899 -0.125 -2.806) 5.646 2.962 ( -1.552 -0.946 0.715) 1.953 3.021 ( -0.415 1.210 0.928) 1.581 3.064 ( 0.107 1.043 7.228) 7.303 3.074 ( 2.086 -2.482 1.588) 3.610 3.145 ( 0.263 -0.445 12.647) 12.658 3.289 ( 2.728 -4.059 -6.227) 7.918 3.532 ( 0.043 -1.421 -3.533) 3.809 3.688 ( -1.685 3.661 -6.721) 7.837 4.066 ( -0.471 0.574 0.298) 0.800 4.071 ( -0.638 0.228 -0.469) 0.824 4.911 ( 0.322 0.020 6.373) 6.381 4.971 ( 0.446 1.019 -2.296) 2.551 5.035 ( -0.917 -2.372 4.283) 4.981 5.331 ( -1.348 3.510 -7.469) 8.362 ======================= Grid point 24 (14/64) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.973 ( -5.806 3.207 8.222) 10.564 1.034 ( -7.150 2.137 6.241) 9.729 1.304 ( 3.333 -0.547 -4.272) 5.446 1.313 ( 2.108 -0.687 -3.321) 3.993 1.558 ( 2.832 -0.182 15.800) 16.053 1.680 ( 0.840 -3.899 2.501) 4.707 1.796 ( 0.352 -1.604 -9.161) 9.307 1.848 ( 1.325 -4.102 -5.654) 7.109 2.047 ( -5.036 5.007 2.236) 7.445 2.108 ( -1.500 4.050 1.739) 4.656 2.892 ( -2.118 -0.976 5.019) 5.535 2.975 ( -2.894 2.297 5.974) 7.024 3.041 ( -1.781 0.845 11.934) 12.096 3.130 ( 3.073 -0.128 -2.216) 3.791 3.205 ( 0.747 -0.774 -5.520) 5.624 3.431 ( 2.435 2.509 -4.287) 5.532 3.533 ( -3.195 -1.380 -9.974) 10.564 3.635 ( 2.961 -1.298 -0.924) 3.363 4.056 ( 0.214 -0.735 0.735) 1.061 4.073 ( 0.211 -0.235 -0.131) 0.342 4.912 ( 0.071 0.460 3.598) 3.628 4.929 ( -0.949 -0.059 1.648) 1.903 5.175 ( 4.144 -2.473 6.327) 7.957 5.218 ( -1.527 0.606 -9.144) 9.291 ======================= Grid point 26 (15/64) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.941 ( 0.000 -6.302 -8.973) 10.965 1.013 ( -0.000 -8.365 -6.525) 10.609 1.309 ( -0.000 3.627 5.605) 6.676 1.320 ( 0.000 2.585 2.540) 3.624 1.559 ( 0.000 3.172 -15.885) 16.199 1.717 ( -0.000 1.059 2.528) 2.741 1.855 ( -0.000 -1.957 10.247) 10.432 1.860 ( 0.000 0.258 -3.026) 3.037 2.016 ( -0.000 -3.033 -3.389) 4.548 2.036 ( -0.000 -1.250 0.634) 1.402 2.913 ( 0.000 -2.346 -5.038) 5.557 2.940 ( 0.000 -3.651 -5.782) 6.838 3.033 ( 0.000 -2.237 -13.059) 13.250 3.128 ( 0.000 3.456 3.907) 5.216 3.217 ( -0.000 1.170 5.363) 5.489 3.404 ( -0.000 2.475 4.241) 4.910 3.547 ( -0.000 -3.284 9.952) 10.480 3.648 ( 0.000 3.411 0.307) 3.425 4.065 ( 0.000 0.198 -0.717) 0.744 4.074 ( -0.000 -0.026 0.008) 0.028 4.907 ( 0.000 0.070 -3.850) 3.850 4.930 ( 0.000 -0.925 -1.327) 1.618 5.204 ( 0.000 5.172 -6.915) 8.635 5.209 ( -0.000 -2.274 10.028) 10.283 ======================= Grid point 27 (16/64) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.877 ( 3.750 -3.750 -9.522) 10.899 0.912 ( 4.800 -4.800 -8.596) 10.953 1.341 ( -0.975 0.975 3.156) 3.444 1.347 ( -1.035 1.035 3.489) 3.783 1.614 ( -2.394 2.394 -17.783) 18.102 1.718 ( -2.893 2.893 -3.956) 5.692 1.789 ( 0.215 -0.215 13.136) 13.140 1.901 ( -2.897 2.897 -0.407) 4.117 1.942 ( 5.086 -5.086 -4.111) 8.285 2.067 ( 2.569 -2.569 -0.543) 3.673 2.866 ( 0.402 -0.402 -4.660) 4.694 2.920 ( 2.611 -2.611 -5.297) 6.457 3.007 ( 1.397 -1.397 -12.607) 12.761 3.182 ( -1.599 1.599 4.404) 4.951 3.209 ( -0.302 0.302 5.966) 5.981 3.444 ( 1.192 -1.192 -2.922) 3.373 3.501 ( -0.151 0.151 16.883) 16.885 3.684 ( -1.889 1.889 -0.507) 2.719 4.063 ( -0.464 0.464 -0.617) 0.900 4.075 ( -0.016 0.016 -0.223) 0.225 4.913 ( 0.196 -0.196 -3.368) 3.379 4.914 ( 0.276 -0.276 -2.854) 2.880 5.186 ( 0.826 -0.826 10.729) 10.792 5.262 ( -3.389 3.389 -6.618) 8.172 ======================= Grid point 29 (17/64) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.091 ( 6.007 2.055 -6.769) 9.281 1.164 ( 4.943 0.271 -2.075) 5.368 1.223 ( -4.137 0.242 2.968) 5.097 1.257 ( -3.670 0.720 4.959) 6.211 1.516 ( -1.378 0.152 -14.368) 14.435 1.690 ( 2.047 -3.698 -1.058) 4.358 1.773 ( -0.968 -4.831 4.019) 6.358 1.857 ( 1.348 -3.239 11.607) 12.125 2.122 ( 0.729 4.183 -0.135) 4.248 2.130 ( 2.531 5.157 0.740) 5.792 2.941 ( 2.553 -1.725 -5.952) 6.702 3.025 ( 1.568 0.888 -4.209) 4.578 3.047 ( -1.288 -0.563 -0.372) 1.454 3.094 ( -0.077 1.689 -11.223) 11.350 3.174 ( -2.170 0.086 2.304) 3.166 3.368 ( -3.810 2.603 6.412) 7.900 3.570 ( -2.129 -1.026 2.433) 3.392 3.613 ( 3.477 -0.955 7.459) 8.285 4.057 ( 0.299 -0.741 -0.710) 1.069 4.070 ( -0.048 -0.532 0.504) 0.734 4.911 ( -0.042 0.458 -4.588) 4.611 4.949 ( 1.128 0.131 0.312) 1.178 5.094 ( -3.697 -1.646 -6.568) 7.714 5.265 ( 3.024 -0.152 8.971) 9.468 ======================= Grid point 30 (18/64) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.160 ( -3.037 3.037 3.836) 5.758 1.204 ( 1.306 -1.306 -3.985) 4.392 1.205 ( 0.012 -0.012 3.741) 3.741 1.237 ( -1.414 1.414 -0.038) 2.000 1.512 ( -0.360 0.360 -15.168) 15.176 1.654 ( 5.757 -5.757 -3.638) 8.918 1.710 ( 2.296 -2.296 5.926) 6.757 1.836 ( 1.622 -1.622 13.349) 13.545 2.165 ( -2.043 2.043 1.075) 3.083 2.231 ( -1.981 1.981 2.918) 4.045 2.938 ( 1.235 -1.235 -4.494) 4.822 3.008 ( 0.218 -0.218 3.524) 3.538 3.063 ( 0.328 -0.328 -7.433) 7.447 3.116 ( -1.427 1.427 -10.578) 10.769 3.157 ( -1.144 1.144 -3.489) 3.846 3.356 ( -3.854 3.854 6.693) 8.631 3.536 ( -0.423 0.423 3.445) 3.497 3.642 ( 2.902 -2.902 7.308) 8.382 4.053 ( 0.822 -0.822 -0.666) 1.339 4.060 ( 0.390 -0.390 0.768) 0.946 4.917 ( -0.223 0.223 -4.482) 4.493 4.978 ( 0.189 -0.189 3.168) 3.179 5.022 ( -0.257 0.257 -9.255) 9.262 5.298 ( 1.897 -1.897 8.771) 9.172 ======================= Grid point 32 (19/64) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.629 ( 0.000 -5.458 -11.080) 12.351 0.673 ( -0.000 -9.130 -10.145) 13.648 1.219 ( 0.000 -0.061 -23.895) 23.895 1.368 ( 0.000 0.019 -0.451) 0.451 1.388 ( -0.000 -1.491 -0.289) 1.518 1.735 ( 0.000 1.489 -0.298) 1.518 1.759 ( 0.000 -0.093 -0.945) 0.950 1.859 ( -0.000 -4.265 -3.467) 5.496 2.105 ( -0.000 0.443 3.903) 3.928 2.115 ( -0.000 -0.481 15.342) 15.349 2.721 ( 0.000 -0.031 -13.521) 13.521 2.783 ( 0.000 -1.367 -4.789) 4.980 2.787 ( 0.000 -1.657 -4.866) 5.141 3.260 ( 0.000 3.391 1.734) 3.809 3.332 ( -0.000 -1.010 5.453) 5.546 3.375 ( -0.000 -2.038 -1.805) 2.722 3.707 ( 0.000 0.672 0.862) 1.093 3.790 ( -0.000 0.014 12.096) 12.096 4.062 ( 0.000 0.424 -0.209) 0.472 4.069 ( -0.000 -0.175 -0.082) 0.194 4.827 ( 0.000 1.574 -5.280) 5.509 4.856 ( 0.000 -1.546 -2.835) 3.229 5.183 ( 0.000 4.138 -4.855) 6.379 5.372 ( -0.000 -0.422 8.368) 8.379 ======================= Grid point 34 (20/64) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.802 ( 7.665 3.918 -9.100) 12.527 0.912 ( 9.148 3.448 -6.894) 11.963 1.222 ( -0.103 0.056 -15.707) 15.708 1.357 ( -1.723 -0.563 1.515) 2.363 1.387 ( 0.046 -0.769 2.550) 2.664 1.644 ( -1.209 -5.010 -0.962) 5.242 1.841 ( 0.072 1.922 -0.577) 2.008 1.961 ( 6.650 1.623 -0.152) 6.847 2.112 ( -0.028 1.516 4.334) 4.591 2.140 ( 1.531 1.212 10.592) 10.770 2.726 ( 0.206 0.300 -15.324) 15.328 2.797 ( 1.481 -0.839 -6.188) 6.418 2.855 ( 2.053 1.590 -6.187) 6.710 3.210 ( -3.479 1.066 4.208) 5.563 3.312 ( -0.693 -1.288 5.215) 5.416 3.411 ( -0.083 1.044 -2.017) 2.273 3.682 ( -1.431 -0.216 3.200) 3.512 3.793 ( 0.672 -0.168 11.983) 12.003 4.045 ( -0.356 -0.720 -0.309) 0.861 4.073 ( 0.065 -0.074 -0.053) 0.112 4.779 ( -3.152 -0.002 -11.123) 11.561 4.881 ( 2.376 -1.583 -2.676) 3.913 5.094 ( -1.986 -1.603 -0.286) 2.568 5.394 ( 1.136 0.685 7.671) 7.785 ======================= Grid point 35 (21/64) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.043 ( 5.626 5.867 -5.884) 10.035 1.118 ( 4.881 2.112 -4.930) 7.252 1.207 ( -1.372 0.216 -10.600) 10.691 1.284 ( -2.327 -1.795 0.162) 2.943 1.389 ( 0.045 0.423 6.075) 6.090 1.498 ( 0.931 -8.227 -3.248) 8.894 1.825 ( 0.033 -1.369 6.228) 6.376 2.054 ( 0.765 -0.365 10.823) 10.856 2.166 ( 1.565 0.562 -0.069) 1.664 2.252 ( 2.787 3.972 0.585) 4.887 2.739 ( 0.309 0.487 -17.916) 17.925 2.799 ( 0.573 -1.183 -6.332) 6.467 2.902 ( 0.738 0.342 -7.388) 7.432 3.146 ( -2.737 -0.307 5.878) 6.491 3.289 ( -1.575 1.318 4.526) 4.970 3.420 ( -1.178 1.285 -2.215) 2.819 3.658 ( -1.171 0.595 5.151) 5.315 3.806 ( 1.278 -0.762 11.676) 11.771 4.029 ( 0.281 -0.758 -0.323) 0.871 4.066 ( -0.064 -0.380 0.103) 0.399 4.732 ( -1.934 0.678 -14.427) 14.572 4.888 ( 2.518 -2.390 -2.935) 4.547 5.045 ( -0.359 -1.114 3.237) 3.442 5.430 ( 0.992 0.377 7.158) 7.237 ======================= Grid point 38 (22/64) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.305 ( 0.000 -0.000 -14.815) 14.815 0.305 ( 0.000 -0.000 -14.815) 14.815 0.638 ( 0.000 -0.000 -31.497) 31.497 1.343 ( 0.000 -0.000 -0.666) 0.666 1.343 ( 0.000 -0.000 -0.666) 0.666 1.716 ( 0.000 -0.000 -3.347) 3.347 1.802 ( -0.000 0.000 1.995) 1.995 1.802 ( -0.000 0.000 1.995) 1.995 2.157 ( -0.000 0.000 1.597) 1.597 2.389 ( -0.000 0.000 11.538) 11.538 2.502 ( 0.000 -0.000 -8.355) 8.355 2.702 ( 0.000 -0.000 -2.474) 2.474 2.702 ( 0.000 -0.000 -2.474) 2.474 3.236 ( 0.000 -0.000 -4.627) 4.627 3.381 ( -0.000 0.000 2.241) 2.241 3.381 ( -0.000 0.000 2.241) 2.241 3.715 ( -0.000 0.000 0.113) 0.113 3.972 ( -0.000 0.000 6.275) 6.275 4.068 ( -0.000 0.000 0.130) 0.130 4.068 ( -0.000 0.000 0.130) 0.130 4.787 ( 0.000 -0.000 -2.100) 2.100 4.787 ( 0.000 -0.000 -2.100) 2.100 5.151 ( 0.000 -0.000 -3.014) 3.014 5.499 ( -0.000 0.000 4.579) 4.579 ======================= Grid point 39 (23/64) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.451 ( 6.449 6.449 -10.822) 14.153 0.569 ( 7.484 7.484 -11.567) 15.678 0.822 ( 7.921 7.921 -15.877) 19.431 1.369 ( 0.360 0.360 -1.666) 1.742 1.385 ( 1.900 1.900 0.956) 2.852 1.679 ( -2.517 -2.517 -0.866) 3.663 1.809 ( 1.021 1.021 -1.143) 1.841 1.836 ( 2.774 2.774 0.972) 4.042 2.184 ( 0.875 0.875 3.379) 3.599 2.383 ( -0.368 -0.368 10.845) 10.857 2.470 ( -0.796 -0.796 -10.234) 10.295 2.688 ( -0.452 -0.452 -4.151) 4.200 2.725 ( 1.035 1.035 -3.612) 3.897 3.267 ( 1.546 1.546 -2.387) 3.237 3.372 ( -0.329 -0.329 2.192) 2.241 3.469 ( 0.213 0.213 9.213) 9.218 3.731 ( 0.566 0.566 1.200) 1.442 3.972 ( 0.067 0.067 6.365) 6.366 4.055 ( -0.572 -0.572 0.123) 0.818 4.070 ( 0.059 0.059 -0.001) 0.084 4.596 ( -5.244 -5.244 -17.052) 18.595 4.797 ( 0.391 0.391 -2.055) 2.128 5.138 ( -0.030 -0.030 2.508) 2.508 5.502 ( 0.291 0.291 4.414) 4.433 ======================= Grid point 40 (24/64) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.756 ( 8.792 8.792 -6.909) 14.225 0.813 ( 5.017 5.017 -12.181) 14.097 1.071 ( 4.249 4.249 -2.164) 6.387 1.344 ( -1.304 -1.304 0.246) 1.861 1.455 ( 0.153 0.153 3.000) 3.008 1.521 ( -4.281 -4.281 -0.905) 6.122 1.878 ( 2.176 2.176 0.811) 3.182 2.054 ( 7.249 7.249 -0.586) 10.268 2.187 ( -0.882 -0.882 3.158) 3.396 2.350 ( -1.299 -1.299 9.683) 9.855 2.443 ( -0.549 -0.549 -11.046) 11.073 2.678 ( -0.246 -0.246 -6.156) 6.165 2.762 ( 0.679 0.679 -5.047) 5.137 3.313 ( -0.392 -0.392 3.470) 3.514 3.367 ( 0.139 0.139 2.269) 2.277 3.398 ( -1.767 -1.767 1.600) 2.967 3.748 ( 0.371 0.371 2.818) 2.867 3.978 ( 0.140 0.140 6.348) 6.351 4.032 ( -0.475 -0.475 0.242) 0.715 4.067 ( -0.224 -0.224 -0.236) 0.396 4.473 ( -1.487 -1.487 -14.687) 14.837 4.806 ( 0.010 0.010 -2.173) 2.173 5.124 ( -0.772 -0.772 3.451) 3.620 5.526 ( 0.803 0.803 4.076) 4.231 ======================= Grid point 41 (25/64) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.921 ( 0.000 0.000 -12.005) 12.005 1.023 ( 0.000 0.000 -4.357) 4.357 1.157 ( 0.000 0.000 0.573) 0.573 1.294 ( 0.000 0.000 -3.225) 3.225 1.309 ( -0.000 -0.000 2.051) 2.051 1.514 ( 0.000 0.000 4.681) 4.681 1.937 ( 0.000 0.000 5.097) 5.097 2.151 ( 0.000 0.000 -0.393) 0.393 2.263 ( 0.000 0.000 -2.405) 2.405 2.285 ( 0.000 0.000 11.543) 11.543 2.433 ( 0.000 0.000 -11.960) 11.960 2.665 ( 0.000 0.000 -7.172) 7.172 2.775 ( 0.000 0.000 -5.315) 5.315 3.260 ( 0.000 0.000 5.807) 5.807 3.373 ( 0.000 0.000 2.409) 2.409 3.391 ( 0.000 0.000 -1.818) 1.818 3.758 ( 0.000 0.000 3.813) 3.813 3.979 ( 0.000 0.000 5.717) 5.717 4.024 ( 0.000 0.000 0.886) 0.886 4.060 ( 0.000 0.000 -0.277) 0.277 4.449 ( 0.000 0.000 -13.058) 13.058 4.804 ( 0.000 0.000 -2.336) 2.336 5.102 ( 0.000 0.000 3.054) 3.054 5.546 ( 0.000 0.000 3.939) 3.939 ======================= Grid point 45 (26/64) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.270 ( 0.000 13.494 0.000) 13.494 0.282 ( 0.000 14.004 0.000) 14.004 0.480 ( 0.000 23.540 0.000) 23.540 1.352 ( 0.000 1.300 0.000) 1.300 1.362 ( 0.000 2.222 0.000) 2.222 1.687 ( 0.000 0.506 0.000) 0.506 1.779 ( -0.000 -3.729 -0.000) 3.729 1.851 ( 0.000 2.902 0.000) 2.902 2.202 ( 0.000 2.447 0.000) 2.447 2.342 ( -0.000 -0.497 -0.000) 0.497 2.515 ( 0.000 0.093 0.000) 0.093 2.655 ( -0.000 -1.993 -0.000) 1.993 2.676 ( -0.000 -0.072 -0.000) 0.072 3.208 ( 0.000 2.463 0.000) 2.463 3.382 ( -0.000 -2.069 -0.000) 2.069 3.704 ( -0.000 -2.181 -0.000) 2.181 3.753 ( -0.000 -1.564 -0.000) 1.564 4.034 ( 0.000 0.056 0.000) 0.056 4.062 ( -0.000 -0.659 -0.000) 0.659 4.071 ( 0.000 0.118 0.000) 0.118 4.288 ( 0.000 0.152 0.000) 0.152 4.788 ( 0.000 2.356 0.000) 2.356 5.181 ( 0.000 0.206 0.000) 0.206 5.544 ( 0.000 0.025 0.000) 0.025 ======================= Grid point 46 (27/64) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.550 ( 2.895 12.772 0.000) 13.096 0.565 ( 4.421 9.829 0.000) 10.778 0.946 ( 5.203 12.015 0.000) 13.093 1.361 ( -1.339 1.247 0.000) 1.829 1.456 ( 2.775 3.089 -0.000) 4.153 1.614 ( -5.688 -2.445 0.000) 6.192 1.808 ( 4.833 1.737 -0.000) 5.135 1.948 ( 2.258 6.715 0.000) 7.085 2.245 ( -0.331 0.602 0.000) 0.687 2.326 ( -0.219 -0.800 -0.000) 0.830 2.535 ( 1.327 -0.556 -0.000) 1.439 2.580 ( -2.611 -1.853 0.000) 3.201 2.692 ( 1.087 0.153 -0.000) 1.098 3.281 ( 1.911 2.293 -0.000) 2.985 3.357 ( 2.446 -3.169 -0.000) 4.003 3.561 ( -4.404 -6.257 -0.000) 7.651 3.758 ( 0.908 0.593 -0.000) 1.085 4.040 ( 0.268 0.327 -0.000) 0.423 4.042 ( -0.518 -0.751 -0.000) 0.912 4.069 ( -0.291 -0.052 0.000) 0.295 4.294 ( 0.139 0.270 0.000) 0.304 4.817 ( -2.848 3.565 0.000) 4.563 5.182 ( -0.584 -0.237 0.000) 0.630 5.553 ( 0.577 0.465 -0.000) 0.741 ======================= Grid point 47 (28/64) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.774 ( 1.599 4.589 0.000) 4.859 0.881 ( 6.999 9.566 0.000) 11.853 1.114 ( 1.465 -1.528 -0.000) 2.117 1.348 ( -1.645 0.855 0.000) 1.854 1.425 ( -10.545 2.037 0.000) 10.740 1.548 ( 1.467 1.313 -0.000) 1.969 1.954 ( 3.065 4.012 0.000) 5.049 2.172 ( 3.119 3.135 -0.000) 4.423 2.191 ( -1.302 0.253 0.000) 1.327 2.309 ( 0.089 -0.617 -0.000) 0.623 2.512 ( -1.977 -0.045 0.000) 1.978 2.515 ( -0.621 -1.895 -0.000) 1.994 2.713 ( 0.560 0.110 -0.000) 0.570 3.337 ( 1.331 -4.292 -0.000) 4.494 3.346 ( 1.750 0.222 -0.000) 1.764 3.391 ( -0.715 -2.510 -0.000) 2.610 3.788 ( 0.935 0.217 -0.000) 0.960 4.022 ( -0.634 0.004 0.000) 0.634 4.053 ( 0.153 0.398 0.000) 0.427 4.059 ( -0.284 -0.182 0.000) 0.337 4.301 ( 0.071 0.181 0.000) 0.194 4.820 ( -3.847 3.717 0.000) 5.349 5.150 ( -1.407 -0.194 0.000) 1.420 5.579 ( 0.620 0.464 -0.000) 0.775 ======================= Grid point 51 (29/64) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.609 ( 0.000 10.543 6.569) 12.422 0.675 ( 0.000 9.682 12.149) 15.535 0.963 ( 0.000 11.518 8.420) 14.267 1.397 ( 0.000 1.966 -1.692) 2.593 1.405 ( 0.000 1.254 1.097) 1.666 1.710 ( -0.000 0.244 0.681) 0.723 1.735 ( -0.000 0.877 1.424) 1.672 1.934 ( 0.000 5.916 0.259) 5.921 2.193 ( 0.000 0.629 -4.502) 4.546 2.375 ( 0.000 -0.595 -10.791) 10.808 2.454 ( -0.000 -1.037 11.293) 11.340 2.702 ( -0.000 0.314 5.727) 5.735 2.723 ( -0.000 0.886 4.377) 4.466 3.237 ( 0.000 -1.247 -1.882) 2.258 3.355 ( -0.000 -0.729 2.257) 2.372 3.476 ( 0.000 -2.559 -8.736) 9.103 3.730 ( 0.000 -0.145 -1.740) 1.746 3.974 ( 0.000 0.293 -6.256) 6.263 4.049 ( -0.000 -0.597 0.105) 0.606 4.073 ( 0.000 0.182 -0.005) 0.183 4.511 ( -0.000 -4.945 15.867) 16.620 4.868 ( 0.000 3.947 1.253) 4.141 5.140 ( 0.000 0.417 -3.278) 3.304 5.505 ( 0.000 0.487 -4.197) 4.225 ======================= Grid point 52 (30/64) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.830 ( 3.006 9.263 5.043) 10.966 0.863 ( 1.816 6.478 10.813) 12.735 1.118 ( -0.108 2.931 1.935) 3.514 1.369 ( -2.641 0.284 -2.140) 3.411 1.469 ( 1.954 1.337 -3.759) 4.443 1.623 ( -7.739 2.018 1.087) 8.071 1.885 ( 2.829 4.917 -0.120) 5.674 2.094 ( 4.024 6.978 0.780) 8.092 2.187 ( -0.935 -0.698 -4.180) 4.340 2.357 ( -1.039 -0.292 -9.358) 9.420 2.436 ( -0.102 -0.809 11.408) 11.437 2.691 ( -1.233 0.404 7.168) 7.284 2.759 ( 0.998 0.602 5.726) 5.843 3.225 ( 2.616 -3.250 -3.972) 5.760 3.349 ( 0.945 -1.360 1.550) 2.268 3.371 ( -0.795 -4.938 -3.981) 6.392 3.732 ( 0.663 -0.286 -3.423) 3.498 3.986 ( 0.009 0.802 -5.903) 5.958 4.038 ( -0.422 0.102 0.116) 0.450 4.071 ( -0.410 -0.069 0.285) 0.504 4.448 ( -0.025 -1.652 12.882) 12.988 4.916 ( -3.699 4.853 0.824) 6.157 5.139 ( -1.045 0.159 -3.530) 3.685 5.527 ( 0.622 0.985 -3.757) 3.933 ======================= Grid point 53 (31/64) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.951 ( -1.503 1.503 10.314) 10.531 1.046 ( 1.386 -1.386 1.850) 2.695 1.066 ( -1.488 1.488 3.383) 3.985 1.344 ( -1.859 1.859 -3.273) 4.198 1.505 ( 0.576 -0.576 -5.100) 5.164 1.550 ( -7.503 7.503 1.101) 10.668 1.966 ( -1.807 1.807 -5.083) 5.689 2.155 ( -0.379 0.379 -1.158) 1.276 2.253 ( 0.548 -0.548 1.336) 1.544 2.326 ( -1.787 1.787 -9.117) 9.461 2.426 ( 0.293 -0.293 12.347) 12.354 2.677 ( -0.796 0.796 7.714) 7.796 2.774 ( 0.060 -0.060 5.766) 5.767 3.204 ( 2.450 -2.450 -4.854) 5.964 3.309 ( 3.093 -3.093 -2.354) 4.967 3.354 ( 1.853 -1.853 1.605) 3.073 3.738 ( 0.589 -0.589 -4.365) 4.444 3.996 ( -0.673 0.673 -5.524) 5.606 4.037 ( -0.596 0.596 -0.136) 0.854 4.063 ( -0.095 0.095 0.423) 0.444 4.434 ( 0.477 -0.477 11.707) 11.727 4.925 ( -4.994 4.994 0.813) 7.109 5.123 ( -0.876 0.876 -3.260) 3.488 5.548 ( -0.198 0.198 -3.556) 3.567 ======================= Grid point 58 (32/64) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.924 ( 0.000 7.783 7.144) 10.565 1.063 ( 0.000 8.039 8.577) 11.755 1.209 ( -0.000 -1.524 7.671) 7.821 1.337 ( 0.000 -1.631 -4.965) 5.226 1.367 ( 0.000 -1.714 -2.324) 2.888 1.728 ( 0.000 1.320 0.399) 1.379 1.867 ( 0.000 4.763 0.456) 4.785 2.061 ( 0.000 4.358 0.020) 4.358 2.104 ( 0.000 1.029 -3.610) 3.753 2.146 ( 0.000 1.795 -12.381) 12.511 2.726 ( -0.000 0.262 16.715) 16.717 2.864 ( -0.000 1.780 6.715) 6.946 2.865 ( -0.000 2.179 7.883) 8.178 3.126 ( -0.000 -3.239 -3.424) 4.713 3.269 ( -0.000 -4.612 -5.556) 7.221 3.375 ( -0.000 -2.329 0.837) 2.475 3.649 ( 0.000 -1.783 -4.194) 4.557 3.822 ( 0.000 1.993 -10.362) 10.552 4.052 ( -0.000 0.208 0.609) 0.643 4.079 ( 0.000 0.256 0.010) 0.256 4.717 ( -0.000 -2.724 13.023) 13.304 4.957 ( 0.000 3.153 -0.158) 3.157 5.085 ( 0.000 -0.648 -2.039) 2.139 5.417 ( 0.000 2.071 -6.628) 6.945 ======================= Grid point 59 (33/64) ======================= q-point: ( 0.39 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.064 ( 1.604 3.574 5.148) 6.469 1.166 ( -0.133 -1.776 2.766) 3.290 1.187 ( 0.755 3.320 11.079) 11.590 1.294 ( -1.540 -0.491 -4.721) 4.990 1.353 ( 1.020 -1.251 -6.330) 6.532 1.716 ( -5.143 4.086 2.136) 6.907 1.899 ( -3.815 3.278 -6.060) 7.876 2.084 ( -1.315 -0.003 -7.231) 7.349 2.195 ( 3.604 2.631 -1.563) 4.728 2.219 ( 0.958 1.959 -5.891) 6.282 2.738 ( 0.286 0.498 18.404) 18.413 2.857 ( -2.280 1.360 7.629) 8.078 2.912 ( 0.266 0.717 7.931) 7.968 3.081 ( 0.877 -2.525 -4.121) 4.912 3.188 ( 2.298 -4.500 -4.169) 6.551 3.336 ( 2.089 -3.393 0.156) 3.987 3.626 ( 0.258 -0.787 -5.474) 5.536 3.859 ( -0.840 2.128 -9.089) 9.372 4.056 ( -0.528 0.828 0.567) 1.133 4.076 ( -0.486 0.034 0.130) 0.505 4.682 ( 0.588 -1.430 13.682) 13.769 4.998 ( -1.865 3.031 -1.026) 3.703 5.066 ( -1.034 -0.022 -3.924) 4.058 5.461 ( -0.459 2.098 -5.651) 6.046 ======================= Grid point 64 (34/64) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.109 ( 0.000 -5.024 -7.446) 8.983 1.138 ( -0.000 -5.468 -3.950) 6.745 1.193 ( 0.000 4.945 3.325) 5.959 1.265 ( 0.000 2.861 2.668) 3.912 1.498 ( -0.000 -0.259 14.164) 14.166 1.774 ( 0.000 3.718 -3.028) 4.795 1.855 ( 0.000 1.473 -4.760) 4.982 1.943 ( 0.000 2.194 -8.596) 8.872 2.082 ( 0.000 -0.069 -3.075) 3.076 2.084 ( 0.000 0.202 -4.709) 4.713 2.998 ( 0.000 -2.601 -3.668) 4.497 3.002 ( -0.000 0.454 3.695) 3.723 3.060 ( -0.000 -0.968 2.581) 2.756 3.061 ( -0.000 1.567 7.135) 7.305 3.143 ( -0.000 -0.393 13.289) 13.295 3.261 ( 0.000 -4.120 -5.915) 7.208 3.532 ( 0.000 -1.756 -3.569) 3.978 3.705 ( 0.000 3.956 -6.439) 7.557 4.071 ( 0.000 0.426 0.306) 0.524 4.078 ( 0.000 0.167 -0.494) 0.522 4.907 ( -0.000 0.187 7.225) 7.228 4.966 ( 0.000 0.835 -2.636) 2.765 5.045 ( -0.000 -2.760 2.843) 3.963 5.345 ( 0.000 4.175 -6.907) 8.071 ======================= Grid point 65 (35/64) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.044 ( 2.429 -2.429 -6.831) 7.646 1.083 ( 3.836 -3.836 -7.955) 9.629 1.267 ( -1.465 1.465 2.851) 3.524 1.273 ( -1.189 1.189 2.917) 3.367 1.499 ( 0.228 -0.228 14.460) 14.464 1.819 ( -3.138 3.138 -3.653) 5.748 1.877 ( -4.823 4.823 -0.004) 6.821 1.909 ( -1.710 1.710 -11.796) 12.041 2.090 ( 1.417 -1.417 -9.088) 9.307 2.124 ( 3.294 -3.294 -3.981) 6.128 2.946 ( 0.092 -0.092 -2.946) 2.949 3.013 ( 2.891 -2.891 -3.224) 5.207 3.056 ( -1.314 1.314 5.300) 5.617 3.077 ( -0.294 0.294 7.432) 7.443 3.143 ( -0.032 0.032 18.218) 18.218 3.219 ( 2.878 -2.878 -5.615) 6.935 3.515 ( 0.454 -0.454 -4.432) 4.479 3.747 ( -2.168 2.168 -6.014) 6.750 4.075 ( -0.318 0.318 -0.451) 0.637 4.078 ( -0.333 0.333 0.061) 0.476 4.912 ( -0.106 0.106 8.911) 8.912 4.984 ( -0.078 0.078 -3.929) 3.930 5.004 ( 0.658 -0.658 1.392) 1.674 5.392 ( -2.482 2.482 -6.153) 7.084 ======================= Grid point 68 (36/64) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.058 ( -4.997 4.997 6.157) 9.373 1.092 ( -3.770 3.770 5.025) 7.326 1.284 ( 1.680 -1.680 -2.138) 3.196 1.296 ( 1.029 -1.029 -4.582) 4.807 1.546 ( 1.194 -1.194 15.831) 15.921 1.600 ( 3.087 -3.087 4.010) 5.927 1.750 ( 3.970 -3.970 -4.904) 7.454 1.799 ( -0.210 0.210 -13.687) 13.691 2.153 ( -5.118 5.118 0.138) 7.240 2.170 ( -2.120 2.120 2.785) 4.092 2.887 ( -0.501 0.501 5.159) 5.207 3.017 ( -1.948 1.948 6.682) 7.228 3.054 ( 0.228 -0.228 3.221) 3.237 3.117 ( 0.543 -0.543 8.122) 8.158 3.198 ( 0.203 -0.203 -6.151) 6.158 3.485 ( -0.671 0.671 3.026) 3.171 3.499 ( -0.075 0.075 -17.151) 17.151 3.603 ( 1.793 -1.793 -2.420) 3.505 4.043 ( 0.487 -0.487 0.836) 1.083 4.065 ( 0.488 -0.488 -0.486) 0.844 4.919 ( -0.094 0.094 2.956) 2.959 4.934 ( -0.878 0.878 2.025) 2.375 5.116 ( 3.333 -3.333 8.123) 9.392 5.235 ( -1.117 1.117 -10.188) 10.310 ======================= Grid point 70 (37/64) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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 ( 0.000 -3.950 -10.243) 10.978 0.864 ( 0.000 -6.210 -9.354) 11.228 1.352 ( -0.000 0.897 2.411) 2.573 1.353 ( -0.000 1.017 3.780) 3.914 1.637 ( 0.000 4.594 -17.754) 18.339 1.753 ( 0.000 2.341 2.573) 3.479 1.823 ( -0.000 -1.420 8.883) 8.996 1.840 ( 0.000 -2.349 -7.579) 7.935 1.954 ( 0.000 -2.973 -5.508) 6.259 2.028 ( -0.000 0.373 3.565) 3.584 2.875 ( 0.000 -1.522 -4.695) 4.935 2.881 ( 0.000 -2.218 -5.023) 5.491 2.993 ( 0.000 -1.544 -12.391) 12.487 3.188 ( -0.000 2.546 5.067) 5.670 3.222 ( -0.000 -0.371 6.013) 6.024 3.426 ( 0.000 -0.317 -2.301) 2.323 3.507 ( -0.000 -0.651 15.705) 15.718 3.703 ( 0.000 2.066 -1.030) 2.308 4.070 ( 0.000 0.252 -0.573) 0.626 4.073 ( 0.000 -0.010 -0.339) 0.340 4.908 ( 0.000 0.026 -3.603) 3.603 4.914 ( 0.000 -0.588 -3.005) 3.062 5.178 ( -0.000 -1.024 11.209) 11.256 5.298 ( 0.000 4.018 -6.342) 7.508 ======================= Grid point 73 (38/64) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.144 ( 3.758 2.884 -4.130) 6.284 1.170 ( 3.229 0.397 -1.638) 3.642 1.235 ( -3.216 0.965 0.952) 3.490 1.272 ( -1.525 0.811 4.940) 5.233 1.519 ( -0.850 0.122 -14.613) 14.638 1.584 ( 1.292 -5.957 -5.765) 8.390 1.696 ( -1.136 -3.251 6.587) 7.433 1.812 ( 0.934 -1.155 13.386) 13.468 2.188 ( -0.196 2.462 -1.847) 3.084 2.228 ( 2.260 4.075 1.886) 5.027 2.909 ( 1.548 -1.355 -5.923) 6.270 3.026 ( -1.750 -0.671 5.277) 5.600 3.049 ( 1.140 0.606 -7.097) 7.213 3.122 ( 0.443 1.043 -17.677) 17.713 3.185 ( -1.257 0.814 5.364) 5.569 3.430 ( -3.610 3.558 6.526) 8.263 3.543 ( 0.552 -1.749 4.692) 5.037 3.588 ( 1.610 -1.444 6.352) 6.710 4.041 ( 0.290 -0.766 -0.836) 1.170 4.058 ( -0.149 -0.577 0.761) 0.967 4.919 ( -0.066 0.253 -3.327) 3.337 4.958 ( 1.397 0.878 -0.154) 1.658 5.055 ( -2.699 -2.157 -9.138) 9.769 5.262 ( 1.662 -0.147 9.928) 10.067 ======================= Grid point 76 (39/64) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.573 ( 0.000 -0.000 -12.412) 12.412 0.573 ( 0.000 -0.000 -12.412) 12.412 1.219 ( 0.000 -0.000 -27.348) 27.348 1.367 ( 0.000 -0.000 -1.334) 1.334 1.367 ( 0.000 -0.000 -1.334) 1.334 1.762 ( -0.000 0.000 1.206) 1.206 1.762 ( -0.000 0.000 1.206) 1.206 1.805 ( 0.000 -0.000 -5.460) 5.460 2.110 ( -0.000 0.000 3.142) 3.142 2.110 ( -0.000 0.000 15.893) 15.893 2.721 ( 0.000 -0.000 -13.092) 13.092 2.769 ( 0.000 -0.000 -4.227) 4.227 2.769 ( 0.000 -0.000 -4.227) 4.227 3.317 ( -0.000 0.000 4.248) 4.248 3.317 ( -0.000 0.000 4.248) 4.248 3.330 ( 0.000 -0.000 -4.587) 4.587 3.713 ( -0.000 0.000 0.017) 0.017 3.791 ( -0.000 0.000 12.064) 12.064 4.067 ( 0.000 -0.000 -0.120) 0.120 4.067 ( 0.000 -0.000 -0.120) 0.120 4.841 ( 0.000 -0.000 -3.216) 3.216 4.841 ( 0.000 -0.000 -3.216) 3.216 5.232 ( 0.000 -0.000 -5.078) 5.078 5.368 ( -0.000 0.000 8.581) 8.581 ======================= Grid point 78 (40/64) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.914 ( 6.996 6.996 -8.276) 12.899 1.003 ( 5.733 5.733 -5.246) 9.657 1.222 ( -0.160 -0.160 -13.495) 13.497 1.331 ( -2.088 -2.088 0.468) 2.989 1.382 ( 0.276 0.276 4.173) 4.191 1.546 ( -4.610 -4.610 -1.765) 6.753 1.838 ( -1.073 -1.073 3.494) 3.809 2.019 ( 2.939 2.939 6.738) 7.917 2.143 ( 1.112 1.112 0.519) 1.657 2.182 ( 3.496 3.496 4.850) 6.926 2.732 ( 0.371 0.371 -16.502) 16.510 2.791 ( 0.161 0.161 -6.130) 6.134 2.883 ( 1.230 1.230 -6.779) 6.999 3.199 ( -2.202 -2.202 6.128) 6.874 3.302 ( -0.002 -0.002 4.367) 4.367 3.427 ( 0.380 0.380 -2.726) 2.778 3.676 ( -0.561 -0.561 4.182) 4.257 3.792 ( 0.166 0.166 12.398) 12.400 4.032 ( -0.534 -0.534 -0.258) 0.799 4.070 ( -0.226 -0.226 0.027) 0.320 4.768 ( -1.399 -1.399 -13.698) 13.840 4.860 ( 0.122 0.122 -3.063) 3.068 5.063 ( -1.399 -1.399 1.827) 2.694 5.411 ( 0.997 0.997 7.527) 7.658 ======================= Grid point 79 (41/64) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.25e-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| 1.119 ( 0.000 0.000 -4.646) 4.646 1.153 ( 0.000 0.000 -0.258) 0.258 1.208 ( 0.000 0.000 -16.057) 16.057 1.268 ( -0.000 -0.000 1.724) 1.724 1.383 ( 0.000 0.000 -5.720) 5.720 1.398 ( 0.000 0.000 6.603) 6.603 1.811 ( 0.000 0.000 7.339) 7.339 2.052 ( 0.000 0.000 12.188) 12.188 2.168 ( 0.000 0.000 -1.537) 1.537 2.295 ( 0.000 0.000 -0.282) 0.282 2.745 ( 0.000 0.000 -18.778) 18.778 2.786 ( 0.000 0.000 -5.497) 5.497 2.905 ( -0.000 -0.000 -7.511) 7.511 3.141 ( 0.000 0.000 6.138) 6.138 3.304 ( 0.000 0.000 4.628) 4.628 3.434 ( 0.000 0.000 -2.512) 2.512 3.666 ( 0.000 0.000 5.075) 5.075 3.796 ( 0.000 0.000 12.429) 12.429 4.021 ( 0.000 0.000 -0.255) 0.255 4.062 ( 0.000 0.000 0.186) 0.186 4.741 ( 0.000 0.000 -15.441) 15.441 4.861 ( 0.000 0.000 -3.186) 3.186 5.034 ( 0.000 0.000 3.451) 3.451 5.434 ( 0.000 0.000 7.321) 7.321 ======================= Grid point 89 (42/64) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.518 ( 0.000 11.787 0.000) 11.787 0.538 ( 0.000 12.263 0.000) 12.263 0.886 ( 0.000 17.101 0.000) 17.101 1.386 ( 0.000 2.071 0.000) 2.071 1.416 ( 0.000 3.135 0.000) 3.135 1.700 ( 0.000 0.801 0.000) 0.801 1.723 ( -0.000 -0.559 -0.000) 0.559 1.934 ( 0.000 5.419 0.000) 5.419 2.246 ( 0.000 1.758 0.000) 1.758 2.328 ( -0.000 -0.933 -0.000) 0.933 2.515 ( -0.000 -0.156 -0.000) 0.156 2.614 ( -0.000 -1.812 -0.000) 1.812 2.675 ( -0.000 -0.026 -0.000) 0.026 3.260 ( 0.000 2.453 0.000) 2.453 3.326 ( -0.000 -3.585 -0.000) 3.585 3.607 ( -0.000 -7.091 -0.000) 7.091 3.748 ( 0.000 0.535 0.000) 0.535 4.037 ( 0.000 0.265 0.000) 0.265 4.047 ( -0.000 -0.787 -0.000) 0.787 4.073 ( 0.000 0.066 0.000) 0.066 4.292 ( 0.000 0.287 0.000) 0.287 4.855 ( 0.000 4.408 0.000) 4.408 5.186 ( 0.000 0.280 0.000) 0.280 5.547 ( 0.000 0.295 0.000) 0.295 ======================= Grid point 90 (43/64) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.740 ( 1.566 7.936 0.000) 8.090 0.780 ( 2.892 10.495 0.000) 10.886 1.101 ( 0.111 3.328 0.000) 3.330 1.390 ( -2.490 1.753 0.000) 3.045 1.509 ( 2.365 2.185 -0.000) 3.220 1.610 ( -8.105 2.398 0.000) 8.452 1.881 ( 4.501 5.916 0.000) 7.433 2.084 ( 3.658 6.671 0.000) 7.608 2.242 ( -2.208 -0.758 0.000) 2.335 2.307 ( 0.084 -1.081 -0.000) 1.084 2.515 ( 0.532 -1.352 -0.000) 1.453 2.560 ( -2.700 -0.010 0.000) 2.700 2.695 ( 1.260 0.167 -0.000) 1.271 3.283 ( 3.016 -4.118 -0.000) 5.105 3.309 ( 1.722 0.366 -0.000) 1.760 3.427 ( -2.032 -7.217 -0.000) 7.497 3.771 ( 0.729 0.673 -0.000) 0.992 4.033 ( -0.412 -0.103 0.000) 0.425 4.049 ( 0.268 0.606 0.000) 0.663 4.067 ( -0.437 -0.193 0.000) 0.478 4.300 ( 0.071 0.316 0.000) 0.324 4.907 ( -4.303 5.521 0.000) 7.000 5.179 ( -1.214 -0.064 0.000) 1.215 5.565 ( 0.682 0.732 -0.000) 1.000 ======================= Grid point 91 (44/64) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.841 ( -2.278 2.278 0.000) 3.222 1.029 ( 1.427 -1.427 -0.000) 2.018 1.031 ( -1.971 1.971 0.000) 2.787 1.378 ( -2.138 2.138 0.000) 3.024 1.540 ( -7.690 7.690 0.000) 10.875 1.558 ( 0.335 -0.335 -0.000) 0.474 2.021 ( -1.935 1.935 0.000) 2.737 2.162 ( -0.785 0.785 0.000) 1.110 2.237 ( -0.108 0.108 0.000) 0.153 2.296 ( 0.660 -0.660 -0.000) 0.933 2.489 ( 0.499 -0.499 -0.000) 0.706 2.532 ( -1.976 1.976 0.000) 2.794 2.712 ( 0.313 -0.313 -0.000) 0.443 3.265 ( 3.112 -3.112 -0.000) 4.401 3.330 ( 1.648 -1.648 -0.000) 2.331 3.332 ( 3.114 -3.114 -0.000) 4.404 3.787 ( 0.253 -0.253 -0.000) 0.357 4.029 ( -0.624 0.624 0.000) 0.882 4.058 ( -0.033 0.033 0.000) 0.047 4.060 ( -0.243 0.243 0.000) 0.344 4.304 ( -0.112 0.112 0.000) 0.158 4.917 ( -5.749 5.749 0.000) 8.130 5.158 ( -0.932 0.932 0.000) 1.318 5.583 ( -0.007 0.007 0.000) 0.010 ======================= Grid point 96 (45/64) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.804 ( 0.000 9.253 4.640) 10.351 0.843 ( -0.000 7.505 10.821) 13.169 1.120 ( 0.000 3.982 2.115) 4.509 1.415 ( 0.000 0.343 -1.580) 1.616 1.430 ( 0.000 1.294 -3.967) 4.173 1.721 ( 0.000 0.866 0.296) 0.915 1.833 ( 0.000 8.623 2.299) 8.924 2.054 ( 0.000 5.975 0.448) 5.992 2.197 ( 0.000 -0.178 -5.073) 5.076 2.367 ( 0.000 -0.044 -9.886) 9.887 2.436 ( -0.000 -0.861 11.645) 11.677 2.712 ( -0.000 0.768 7.547) 7.586 2.740 ( -0.000 0.791 5.606) 5.662 3.194 ( -0.000 -2.882 -3.528) 4.555 3.338 ( -0.000 -1.361 2.685) 3.010 3.382 ( -0.000 -6.489 -5.610) 8.578 3.725 ( 0.000 -0.171 -3.284) 3.288 3.985 ( 0.000 0.881 -5.801) 5.868 4.043 ( -0.000 0.010 0.301) 0.302 4.076 ( -0.000 0.033 0.240) 0.242 4.449 ( -0.000 -1.871 12.867) 13.002 4.957 ( 0.000 4.964 0.121) 4.965 5.149 ( 0.000 0.414 -3.587) 3.610 5.520 ( 0.000 1.102 -3.687) 3.848 ======================= Grid point 97 (46/64) ======================= q-point: ( 0.32 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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 ( -0.098 4.117 9.082) 9.972 0.983 ( 2.255 6.031 3.052) 7.125 1.121 ( -1.802 -1.525 1.627) 2.867 1.389 ( -2.560 1.489 -3.810) 4.826 1.482 ( 1.748 0.063 -5.290) 5.572 1.685 ( -5.492 3.502 0.985) 6.588 1.997 ( -1.559 6.013 -3.420) 7.091 2.172 ( -0.561 -0.063 -2.418) 2.483 2.203 ( 3.049 3.091 -0.282) 4.351 2.366 ( -1.538 1.298 -7.906) 8.158 2.423 ( 0.017 -0.395 12.450) 12.456 2.703 ( -1.749 0.958 7.879) 8.127 2.768 ( 0.633 0.284 6.251) 6.289 3.161 ( 2.068 -3.108 -3.729) 5.277 3.259 ( 1.617 -5.591 -2.895) 6.500 3.316 ( 1.756 -2.522 1.492) 3.416 3.729 ( 0.271 0.031 -4.655) 4.663 4.005 ( -0.232 1.069 -5.232) 5.345 4.047 ( -0.300 0.676 0.307) 0.800 4.068 ( -0.450 -0.188 0.490) 0.691 4.428 ( 0.166 -0.578 11.074) 11.090 5.015 ( -3.699 5.030 -0.639) 6.276 5.143 ( -1.018 0.317 -3.423) 3.585 5.548 ( 0.076 1.136 -3.164) 3.363 ======================= Grid point 102 (47/64) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.049 ( 0.000 4.548 5.645) 7.249 1.160 ( -0.000 -2.298 4.111) 4.710 1.184 ( -0.000 3.567 8.167) 8.912 1.309 ( 0.000 -0.841 -7.837) 7.882 1.343 ( 0.000 -0.721 -3.280) 3.358 1.766 ( 0.000 2.511 1.489) 2.919 1.957 ( 0.000 4.412 -4.924) 6.612 2.101 ( 0.000 0.313 -4.779) 4.790 2.133 ( 0.000 1.570 -2.310) 2.793 2.212 ( 0.000 4.247 -8.555) 9.551 2.734 ( -0.000 0.654 18.134) 18.145 2.894 ( -0.000 1.212 7.420) 7.518 2.899 ( -0.000 1.196 8.673) 8.755 3.070 ( 0.000 -2.372 -3.499) 4.227 3.165 ( -0.000 -5.619 -4.381) 7.125 3.313 ( -0.000 -3.728 -0.250) 3.736 3.624 ( 0.000 -0.735 -5.362) 5.412 3.867 ( 0.000 2.387 -8.650) 8.973 4.061 ( 0.000 0.676 0.642) 0.932 4.082 ( -0.000 0.047 0.166) 0.172 4.677 ( -0.000 -1.471 13.481) 13.561 5.016 ( 0.000 2.727 -2.314) 3.577 5.078 ( 0.000 -0.195 -3.723) 3.729 5.465 ( 0.000 2.693 -5.263) 5.912 ======================= Grid point 103 (48/64) ======================= q-point: (-0.52 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.088 ( 0.037 -0.037 1.525) 1.525 1.135 ( 1.662 -1.662 2.158) 3.191 1.225 ( -0.914 0.914 11.350) 11.423 1.306 ( -1.160 1.160 -6.033) 6.252 1.335 ( 0.486 -0.486 -6.752) 6.786 1.787 ( -2.860 2.860 2.935) 4.997 1.979 ( -4.549 4.549 -6.576) 9.199 2.086 ( -0.259 0.259 -6.538) 6.548 2.191 ( 2.199 -2.199 -2.471) 3.973 2.264 ( -1.863 1.863 -8.042) 8.463 2.747 ( -0.425 0.425 18.763) 18.772 2.885 ( -1.582 1.582 7.690) 8.009 2.920 ( -0.059 0.059 8.217) 8.218 3.045 ( 1.090 -1.090 -3.279) 3.623 3.107 ( 3.453 -3.453 -3.564) 6.045 3.272 ( 2.737 -2.737 -0.497) 3.902 3.618 ( 0.093 -0.093 -5.889) 5.891 3.894 ( -1.327 1.327 -7.876) 8.096 4.071 ( -0.508 0.508 0.537) 0.897 4.077 ( -0.161 0.161 0.330) 0.401 4.663 ( 0.604 -0.604 13.487) 13.514 5.046 ( -1.617 1.617 -2.976) 3.753 5.068 ( -0.331 0.331 -4.542) 4.566 5.498 ( -1.533 1.533 -4.562) 5.051 ======================= Grid point 108 (49/64) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.026 ( 0.000 -3.206 -8.215) 8.818 1.037 ( 0.000 -4.191 -7.545) 8.631 1.271 ( 0.000 2.762 3.066) 4.127 1.294 ( -0.000 0.542 2.288) 2.351 1.496 ( -0.000 -0.084 14.228) 14.228 1.858 ( 0.000 4.659 -2.342) 5.214 1.902 ( 0.000 2.972 -7.036) 7.638 1.972 ( 0.000 0.375 -4.595) 4.610 2.063 ( 0.000 -1.760 -5.193) 5.484 2.075 ( 0.000 -0.830 -11.129) 11.160 2.959 ( 0.000 -1.302 -3.775) 3.993 2.970 ( 0.000 -2.180 -3.288) 3.945 3.071 ( -0.000 1.120 6.562) 6.657 3.078 ( -0.000 0.410 6.877) 6.889 3.144 ( -0.000 0.166 18.751) 18.752 3.189 ( 0.000 -3.003 -5.344) 6.130 3.511 ( 0.000 -0.529 -4.733) 4.762 3.768 ( 0.000 2.357 -5.751) 6.216 4.079 ( 0.000 0.312 -0.092) 0.325 4.081 ( 0.000 0.090 -0.367) 0.378 4.913 ( -0.000 0.428 10.565) 10.574 4.980 ( 0.000 0.508 -3.823) 3.857 5.002 ( -0.000 -1.640 -1.101) 1.975 5.417 ( 0.000 2.961 -5.614) 6.347 ======================= Grid point 114 (50/64) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.798 ( 0.000 -0.000 -10.758) 10.758 0.798 ( 0.000 -0.000 -10.758) 10.758 1.360 ( -0.000 0.000 2.500) 2.500 1.360 ( -0.000 0.000 2.500) 2.500 1.702 ( 0.000 -0.000 -21.676) 21.676 1.792 ( -0.000 0.000 16.017) 16.017 1.798 ( 0.000 -0.000 -5.332) 5.332 1.798 ( 0.000 -0.000 -5.332) 5.332 1.920 ( 0.000 -0.000 -6.053) 6.053 2.035 ( -0.000 0.000 4.439) 4.439 2.859 ( 0.000 -0.000 -4.709) 4.709 2.859 ( 0.000 -0.000 -4.709) 4.709 2.978 ( 0.000 -0.000 -12.056) 12.056 3.216 ( -0.000 0.000 6.008) 6.008 3.216 ( -0.000 0.000 6.008) 6.008 3.416 ( 0.000 -0.000 -4.272) 4.272 3.505 ( -0.000 0.000 16.767) 16.767 3.724 ( 0.000 -0.000 -1.554) 1.554 4.073 ( 0.000 -0.000 -0.477) 0.477 4.073 ( 0.000 -0.000 -0.477) 0.477 4.908 ( 0.000 -0.000 -3.631) 3.631 4.908 ( 0.000 -0.000 -3.631) 3.631 5.168 ( -0.000 0.000 11.647) 11.647 5.340 ( 0.000 -0.000 -5.713) 5.713 ======================= Grid point 117 (51/64) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.169 ( 0.000 0.000 -1.445) 1.445 1.182 ( 0.000 0.000 -1.323) 1.323 1.250 ( 0.000 0.000 0.064) 0.064 1.283 ( 0.000 0.000 4.213) 4.213 1.512 ( 0.000 0.000 -7.217) 7.217 1.521 ( 0.000 0.000 -15.374) 15.374 1.660 ( 0.000 0.000 7.782) 7.782 1.803 ( 0.000 0.000 13.389) 13.389 2.213 ( 0.000 0.000 -2.892) 2.892 2.270 ( 0.000 0.000 2.527) 2.527 2.895 ( 0.000 0.000 -5.846) 5.846 3.017 ( 0.000 0.000 6.462) 6.462 3.056 ( -0.000 -0.000 -7.560) 7.560 3.132 ( 0.000 0.000 -19.900) 19.900 3.194 ( 0.000 0.000 6.440) 6.440 3.492 ( 0.000 0.000 -3.510) 3.510 3.502 ( 0.000 0.000 17.273) 17.273 3.571 ( 0.000 0.000 4.487) 4.487 4.032 ( 0.000 0.000 -0.895) 0.895 4.051 ( 0.000 0.000 0.886) 0.886 4.921 ( 0.000 0.000 -2.812) 2.812 4.974 ( 0.000 0.000 2.710) 2.710 5.027 ( 0.000 0.000 -13.377) 13.377 5.260 ( 0.000 0.000 10.389) 10.389 ======================= Grid point 134 (52/64) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.723 ( 0.000 9.186 0.000) 9.186 0.756 ( 0.000 10.114 0.000) 10.114 1.102 ( 0.000 4.913 0.000) 4.913 1.428 ( 0.000 2.223 0.000) 2.223 1.473 ( 0.000 2.413 0.000) 2.413 1.717 ( 0.000 0.917 0.000) 0.917 1.806 ( 0.000 9.197 0.000) 9.197 2.049 ( 0.000 5.960 0.000) 5.960 2.265 ( 0.000 0.140 0.000) 0.140 2.306 ( -0.000 -1.256 -0.000) 1.256 2.507 ( -0.000 -0.680 -0.000) 0.680 2.595 ( 0.000 0.042 0.000) 0.042 2.676 ( 0.000 0.163 0.000) 0.163 3.249 ( -0.000 -4.103 -0.000) 4.103 3.290 ( 0.000 0.413 0.000) 0.413 3.449 ( -0.000 -8.720 -0.000) 8.720 3.763 ( 0.000 0.951 0.000) 0.951 4.037 ( -0.000 -0.189 -0.000) 0.189 4.046 ( 0.000 0.651 0.000) 0.651 4.072 ( -0.000 -0.146 -0.000) 0.146 4.299 ( 0.000 0.367 0.000) 0.367 4.955 ( 0.000 5.680 0.000) 5.680 5.191 ( 0.000 0.184 0.000) 0.184 5.557 ( 0.000 0.789 0.000) 0.789 ======================= Grid point 135 (53/64) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.867 ( -0.608 5.050 0.000) 5.087 0.953 ( 2.489 7.253 0.000) 7.668 1.105 ( -2.313 -1.562 0.000) 2.791 1.428 ( -2.795 2.055 0.000) 3.469 1.537 ( 1.717 0.598 -0.000) 1.818 1.675 ( -5.484 3.299 0.000) 6.400 2.029 ( 0.222 8.489 0.000) 8.492 2.183 ( 1.712 2.767 0.000) 3.254 2.227 ( -1.707 -0.167 0.000) 1.716 2.285 ( 0.439 -1.131 -0.000) 1.213 2.489 ( -0.194 -1.080 -0.000) 1.097 2.581 ( -2.756 1.984 0.000) 3.396 2.699 ( 1.042 0.145 -0.000) 1.052 3.206 ( 2.859 -3.637 -0.000) 4.626 3.291 ( 1.030 -6.520 -0.000) 6.601 3.294 ( 1.750 -1.755 -0.000) 2.478 3.783 ( 0.116 0.581 0.000) 0.592 4.039 ( -0.258 0.619 0.000) 0.671 4.062 ( 0.038 0.664 0.000) 0.665 4.062 ( -0.408 -0.276 0.000) 0.492 4.306 ( -0.047 0.275 0.000) 0.279 5.021 ( -4.377 5.875 0.000) 7.326 5.180 ( -1.109 0.209 0.000) 1.128 5.580 ( 0.258 0.800 0.000) 0.840 ======================= Grid point 140 (54/64) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.961 ( 0.000 6.706 3.127) 7.399 0.964 ( -0.000 4.905 8.752) 10.032 1.138 ( -0.000 -1.108 1.142) 1.591 1.432 ( 0.000 1.142 -3.744) 3.915 1.447 ( 0.000 0.525 -5.600) 5.625 1.741 ( 0.000 1.125 0.893) 1.437 2.020 ( 0.000 9.247 -1.273) 9.334 2.147 ( 0.000 3.166 -0.721) 3.248 2.193 ( 0.000 -0.084 -3.900) 3.901 2.381 ( 0.000 1.542 -7.960) 8.108 2.423 ( -0.000 -0.344 12.452) 12.456 2.731 ( -0.000 1.074 8.130) 8.201 2.753 ( -0.000 0.545 6.343) 6.367 3.137 ( -0.000 -2.794 -3.080) 4.158 3.245 ( -0.000 -7.035 -3.453) 7.837 3.297 ( -0.000 -2.783 1.515) 3.169 3.727 ( 0.000 0.311 -4.732) 4.742 4.007 ( 0.000 1.248 -5.039) 5.191 4.049 ( 0.000 0.586 0.439) 0.733 4.074 ( -0.000 -0.200 0.508) 0.546 4.427 ( -0.000 -0.599 10.893) 10.909 5.053 ( 0.000 4.661 -1.375) 4.860 5.155 ( 0.000 0.175 -3.480) 3.484 5.547 ( 0.000 1.579 -2.959) 3.354 ======================= Grid point 141 (55/64) ======================= q-point: ( 0.40 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.019 ( -1.685 1.685 7.795) 8.151 1.059 ( -1.265 1.265 0.909) 2.006 1.098 ( -0.101 0.101 1.713) 1.719 1.421 ( -1.739 1.739 -4.672) 5.280 1.474 ( 0.782 -0.782 -5.781) 5.886 1.740 ( -2.024 2.024 1.692) 3.325 2.099 ( -4.209 4.209 -5.403) 8.039 2.175 ( -0.448 0.448 -2.737) 2.809 2.222 ( 0.925 -0.925 -0.932) 1.606 2.400 ( -1.723 1.723 -5.923) 6.404 2.424 ( -0.445 0.445 13.283) 13.298 2.728 ( -1.541 1.541 7.639) 7.944 2.769 ( 0.178 -0.178 6.496) 6.501 3.112 ( 1.800 -1.800 -3.039) 3.964 3.165 ( 3.676 -3.676 -2.156) 5.628 3.264 ( 2.360 -2.360 0.856) 3.445 3.732 ( -0.205 0.205 -5.230) 5.238 4.023 ( -0.650 0.650 -4.717) 4.806 4.060 ( -0.419 0.419 0.539) 0.802 4.066 ( -0.050 0.050 0.627) 0.631 4.422 ( 0.165 -0.165 10.202) 10.204 5.098 ( -3.146 3.146 -2.100) 4.920 5.150 ( -0.399 0.399 -3.389) 3.436 5.568 ( -0.805 0.805 -2.524) 2.769 ======================= Grid point 147 (56/64) ======================= q-point: (-0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.091 ( -0.000 0.211 1.445) 1.460 1.110 ( -0.000 -2.106 -0.253) 2.121 1.233 ( -0.000 1.313 11.196) 11.273 1.316 ( 0.000 1.220 -7.048) 7.153 1.334 ( 0.000 -0.264 -5.289) 5.296 1.817 ( -0.000 2.344 3.367) 4.103 2.038 ( 0.000 3.784 -6.547) 7.562 2.096 ( 0.000 -0.591 -5.800) 5.830 2.148 ( 0.000 -0.253 -3.357) 3.367 2.282 ( 0.000 2.661 -8.842) 9.234 2.752 ( -0.000 1.010 18.594) 18.622 2.911 ( -0.000 0.580 7.982) 8.003 2.913 ( -0.000 0.392 8.388) 8.397 3.037 ( 0.000 -1.010 -3.146) 3.304 3.068 ( -0.000 -3.852 -3.402) 5.139 3.243 ( -0.000 -3.088 -0.664) 3.159 3.618 ( 0.000 0.007 -6.018) 6.018 3.907 ( 0.000 1.558 -7.423) 7.585 4.074 ( 0.000 0.551 0.546) 0.776 4.081 ( -0.000 -0.089 0.380) 0.390 4.658 ( -0.000 -0.587 13.379) 13.392 5.058 ( 0.000 1.566 -4.033) 4.326 5.075 ( 0.000 -0.117 -4.461) 4.462 5.514 ( 0.000 2.025 -4.111) 4.583 ======================= Grid point 153 (57/64) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.993 ( 0.000 -0.000 -8.536) 8.536 0.993 ( 0.000 -0.000 -8.536) 8.536 1.298 ( -0.000 0.000 2.384) 2.384 1.298 ( -0.000 0.000 2.384) 2.384 1.495 ( -0.000 0.000 14.071) 14.071 1.940 ( -0.000 0.000 5.093) 5.093 1.942 ( 0.000 -0.000 -8.188) 8.188 1.942 ( 0.000 -0.000 -8.188) 8.188 2.035 ( 0.000 -0.000 -5.550) 5.550 2.067 ( 0.000 -0.000 -15.454) 15.454 2.947 ( 0.000 -0.000 -4.034) 4.034 2.947 ( 0.000 -0.000 -4.034) 4.034 3.083 ( -0.000 0.000 7.396) 7.396 3.083 ( -0.000 0.000 7.396) 7.396 3.145 ( -0.000 0.000 19.465) 19.465 3.156 ( 0.000 -0.000 -5.629) 5.629 3.506 ( 0.000 -0.000 -5.136) 5.136 3.792 ( 0.000 -0.000 -5.522) 5.522 4.082 ( 0.000 -0.000 -0.269) 0.269 4.082 ( 0.000 -0.000 -0.269) 0.269 4.919 ( -0.000 0.000 13.469) 13.469 4.985 ( 0.000 -0.000 -4.230) 4.230 4.985 ( 0.000 -0.000 -4.230) 4.230 5.448 ( 0.000 -0.000 -5.080) 5.080 ======================= Grid point 179 (58/64) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.872 ( 0.000 6.037 0.000) 6.037 0.930 ( 0.000 7.687 0.000) 7.687 1.127 ( -0.000 -0.780 -0.000) 0.780 1.470 ( 0.000 1.958 0.000) 1.958 1.506 ( 0.000 0.974 0.000) 0.974 1.733 ( 0.000 0.599 0.000) 0.599 2.028 ( 0.000 11.916 0.000) 11.916 2.150 ( 0.000 4.160 0.000) 4.160 2.255 ( -0.000 -0.971 -0.000) 0.971 2.281 ( -0.000 -1.319 -0.000) 1.319 2.491 ( -0.000 -0.832 -0.000) 0.832 2.617 ( 0.000 2.059 0.000) 2.059 2.681 ( 0.000 0.335 0.000) 0.335 3.174 ( -0.000 -3.479 -0.000) 3.479 3.275 ( -0.000 -1.867 -0.000) 1.867 3.283 ( -0.000 -8.016 -0.000) 8.016 3.782 ( 0.000 0.913 0.000) 0.913 4.041 ( 0.000 0.523 0.000) 0.523 4.061 ( 0.000 0.852 0.000) 0.852 4.067 ( -0.000 -0.316 -0.000) 0.316 4.306 ( 0.000 0.342 0.000) 0.342 5.067 ( 0.000 5.497 0.000) 5.497 5.193 ( 0.000 0.017 0.000) 0.017 5.577 ( 0.000 1.170 0.000) 1.170 ======================= Grid point 180 (59/64) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.937 ( -2.234 2.234 0.000) 3.159 1.051 ( -1.663 1.663 0.000) 2.352 1.082 ( -0.681 0.681 0.000) 0.963 1.469 ( -2.115 2.115 0.000) 2.991 1.534 ( 0.782 -0.782 -0.000) 1.106 1.723 ( -1.601 1.601 0.000) 2.264 2.175 ( -5.255 5.255 0.000) 7.432 2.201 ( -0.940 0.940 0.000) 1.329 2.233 ( 0.318 -0.318 -0.000) 0.450 2.266 ( 0.760 -0.760 -0.000) 1.075 2.479 ( 0.084 -0.084 -0.000) 0.118 2.629 ( -2.615 2.615 0.000) 3.698 2.698 ( 0.333 -0.333 -0.000) 0.471 3.146 ( 2.387 -2.387 -0.000) 3.376 3.187 ( 3.736 -3.736 -0.000) 5.283 3.253 ( 2.052 -2.052 -0.000) 2.902 3.793 ( -0.391 0.391 0.000) 0.552 4.051 ( -0.404 0.404 0.000) 0.572 4.058 ( -0.013 0.013 0.000) 0.018 4.072 ( -0.359 0.359 0.000) 0.508 4.310 ( -0.158 0.158 0.000) 0.224 5.120 ( -3.793 3.793 0.000) 5.364 5.186 ( -0.376 0.376 0.000) 0.532 5.593 ( -0.513 0.513 0.000) 0.725 ======================= Grid point 186 (60/64) ======================= q-point: ( 0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.035 ( -0.000 2.400 7.206) 7.595 1.060 ( 0.000 3.348 1.088) 3.520 1.109 ( -0.000 -1.436 0.580) 1.549 1.451 ( 0.000 0.706 -4.938) 4.988 1.454 ( 0.000 0.309 -5.779) 5.787 1.760 ( -0.000 0.713 2.118) 2.235 2.152 ( 0.000 3.799 -4.905) 6.204 2.179 ( 0.000 0.584 -2.749) 2.811 2.198 ( 0.000 0.600 -2.008) 2.096 2.418 ( 0.000 1.845 -5.199) 5.516 2.431 ( -0.000 1.164 13.201) 13.252 2.752 ( -0.000 1.021 7.368) 7.438 2.761 ( -0.000 0.265 6.616) 6.621 3.094 ( 0.000 -1.459 -2.381) 2.792 3.128 ( -0.000 -4.607 -2.346) 5.170 3.239 ( -0.000 -2.754 0.670) 2.834 3.735 ( 0.000 0.386 -5.370) 5.383 4.029 ( 0.000 0.903 -4.467) 4.558 4.061 ( 0.000 0.526 0.597) 0.796 4.069 ( -0.000 -0.242 0.662) 0.705 4.420 ( -0.000 -0.151 9.945) 9.947 5.128 ( 0.000 2.829 -2.760) 3.953 5.157 ( 0.000 0.013 -3.374) 3.374 5.576 ( 0.000 1.263 -2.221) 2.555 ======================= Grid point 192 (61/64) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.088 ( 0.000 -0.000 -1.060) 1.060 1.088 ( 0.000 -0.000 -1.060) 1.060 1.244 ( -0.000 0.000 11.342) 11.342 1.332 ( 0.000 -0.000 -5.918) 5.918 1.332 ( 0.000 -0.000 -5.918) 5.918 1.842 ( -0.000 0.000 4.634) 4.634 2.088 ( 0.000 -0.000 -6.242) 6.242 2.088 ( 0.000 -0.000 -6.242) 6.242 2.133 ( 0.000 -0.000 -4.390) 4.390 2.309 ( 0.000 -0.000 -9.319) 9.319 2.764 ( -0.000 0.000 18.638) 18.638 2.917 ( -0.000 0.000 8.110) 8.110 2.917 ( -0.000 0.000 8.110) 8.110 3.028 ( 0.000 -0.000 -3.045) 3.045 3.028 ( 0.000 -0.000 -3.045) 3.045 3.210 ( 0.000 -0.000 -0.623) 0.623 3.619 ( 0.000 -0.000 -6.217) 6.217 3.923 ( 0.000 -0.000 -6.988) 6.988 4.080 ( -0.000 0.000 0.481) 0.481 4.080 ( -0.000 0.000 0.481) 0.481 4.652 ( -0.000 0.000 13.315) 13.315 5.074 ( 0.000 -0.000 -4.675) 4.675 5.074 ( 0.000 -0.000 -4.675) 4.675 5.535 ( 0.000 -0.000 -3.667) 3.667 ======================= Grid point 226 (62/64) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.958 ( 0.000 2.866 0.000) 2.866 1.050 ( 0.000 4.435 0.000) 4.435 1.106 ( -0.000 -1.018 -0.000) 1.018 1.502 ( 0.000 1.245 0.000) 1.245 1.514 ( 0.000 0.088 0.000) 0.088 1.739 ( 0.000 0.070 0.000) 0.070 2.206 ( 0.000 1.639 0.000) 1.639 2.217 ( 0.000 4.471 0.000) 4.471 2.242 ( 0.000 2.135 0.000) 2.135 2.258 ( -0.000 -0.898 -0.000) 0.898 2.479 ( -0.000 -0.359 -0.000) 0.359 2.664 ( 0.000 2.358 0.000) 2.358 2.687 ( 0.000 0.281 0.000) 0.281 3.120 ( -0.000 -1.958 -0.000) 1.958 3.152 ( -0.000 -5.034 -0.000) 5.034 3.230 ( -0.000 -2.296 -0.000) 2.296 3.797 ( 0.000 0.541 0.000) 0.541 4.053 ( 0.000 0.567 0.000) 0.567 4.061 ( -0.000 -0.260 -0.000) 0.260 4.076 ( 0.000 0.576 0.000) 0.576 4.311 ( 0.000 0.204 0.000) 0.204 5.157 ( 0.000 3.434 0.000) 3.434 5.192 ( -0.000 -0.059 -0.000) 0.059 5.599 ( 0.000 0.935 0.000) 0.935 ======================= Grid point 232 (63/64) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 1.059 ( -0.000 0.000 7.092) 7.092 1.092 ( 0.000 -0.000 -0.127) 0.127 1.092 ( 0.000 -0.000 -0.127) 0.127 1.458 ( 0.000 -0.000 -5.441) 5.441 1.458 ( 0.000 -0.000 -5.441) 5.441 1.767 ( -0.000 0.000 2.815) 2.815 2.183 ( 0.000 -0.000 -3.521) 3.521 2.183 ( 0.000 -0.000 -3.521) 3.521 2.205 ( 0.000 -0.000 -2.968) 2.968 2.438 ( 0.000 -0.000 -4.039) 4.039 2.449 ( -0.000 0.000 12.576) 12.576 2.764 ( -0.000 0.000 6.659) 6.659 2.764 ( -0.000 0.000 6.659) 6.659 3.080 ( 0.000 -0.000 -1.974) 1.974 3.080 ( 0.000 -0.000 -1.974) 1.974 3.208 ( -0.000 0.000 0.361) 0.361 3.739 ( 0.000 -0.000 -5.499) 5.499 4.038 ( 0.000 -0.000 -4.298) 4.298 4.067 ( -0.000 0.000 0.702) 0.702 4.067 ( -0.000 0.000 0.702) 0.702 4.419 ( -0.000 0.000 9.667) 9.667 5.156 ( 0.000 -0.000 -3.338) 3.338 5.156 ( 0.000 -0.000 -3.338) 3.338 5.590 ( 0.000 -0.000 -1.897) 1.897 ======================= Grid point 277 (64/64) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-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| 0.986 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 -0.000 -0.000) 0.000 1.095 ( 0.000 0.000 -0.000) 0.000 1.514 ( 0.000 0.000 -0.000) 0.000 1.514 ( 0.000 0.000 -0.000) 0.000 1.739 ( 0.000 0.000 -0.000) 0.000 2.221 ( 0.000 0.000 -0.000) 0.000 2.221 ( 0.000 0.000 -0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 -0.000 -0.000) 0.000 2.690 ( 0.000 0.000 -0.000) 0.000 2.690 ( 0.000 0.000 -0.000) 0.000 3.101 ( 0.000 -0.000 -0.000) 0.000 3.101 ( 0.000 0.000 -0.000) 0.000 3.204 ( 0.000 0.000 -0.000) 0.000 3.802 ( 0.000 0.000 -0.000) 0.000 4.059 ( 0.000 0.000 -0.000) 0.000 4.059 ( 0.000 0.000 -0.000) 0.000 4.081 ( 0.000 -0.000 0.000) 0.000 4.314 ( 0.000 -0.000 0.000) 0.000 5.191 ( 0.000 0.000 -0.000) 0.000 5.191 ( 0.000 0.000 -0.000) 0.000 5.608 ( 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 85.689 85.689 113.718 0.000 -0.000 0.000 3/12096 20.0 26.504 26.504 51.293 0.000 -0.000 0.000 3/12096 30.0 12.096 12.096 28.457 0.000 -0.000 0.000 3/12096 40.0 7.311 7.311 19.496 0.000 -0.000 0.000 3/12096 50.0 5.179 5.179 15.030 0.000 -0.000 0.000 3/12096 60.0 4.018 4.018 12.382 0.000 -0.000 0.000 3/12096 70.0 3.295 3.295 10.612 0.000 -0.000 0.000 3/12096 80.0 2.802 2.802 9.327 0.000 -0.000 0.000 3/12096 90.0 2.443 2.443 8.340 0.000 -0.000 0.000 3/12096 100.0 2.170 2.170 7.553 0.000 -0.000 0.000 3/12096 110.0 1.954 1.954 6.906 0.000 -0.000 0.000 3/12096 120.0 1.778 1.778 6.364 0.000 -0.000 0.000 3/12096 130.0 1.633 1.633 5.902 0.000 -0.000 0.000 3/12096 140.0 1.510 1.510 5.504 0.000 -0.000 0.000 3/12096 150.0 1.405 1.405 5.156 0.000 -0.000 0.000 3/12096 160.0 1.314 1.314 4.849 0.000 -0.000 0.000 3/12096 170.0 1.234 1.234 4.577 0.000 -0.000 0.000 3/12096 180.0 1.164 1.164 4.334 0.000 -0.000 0.000 3/12096 190.0 1.101 1.101 4.116 0.000 -0.000 0.000 3/12096 200.0 1.045 1.045 3.918 0.000 -0.000 0.000 3/12096 210.0 0.994 0.994 3.738 0.000 -0.000 0.000 3/12096 220.0 0.949 0.949 3.574 0.000 -0.000 0.000 3/12096 230.0 0.907 0.907 3.424 0.000 -0.000 0.000 3/12096 240.0 0.869 0.869 3.286 0.000 -0.000 0.000 3/12096 250.0 0.834 0.834 3.158 0.000 -0.000 0.000 3/12096 260.0 0.801 0.801 3.040 0.000 -0.000 0.000 3/12096 270.0 0.771 0.771 2.931 0.000 -0.000 0.000 3/12096 280.0 0.744 0.744 2.829 0.000 -0.000 0.000 3/12096 290.0 0.718 0.718 2.734 0.000 -0.000 0.000 3/12096 300.0 0.694 0.694 2.645 0.000 -0.000 0.000 3/12096 310.0 0.671 0.671 2.562 0.000 -0.000 0.000 3/12096 320.0 0.650 0.650 2.483 0.000 -0.000 0.000 3/12096 330.0 0.630 0.630 2.410 0.000 -0.000 0.000 3/12096 340.0 0.612 0.612 2.340 0.000 -0.000 0.000 3/12096 350.0 0.594 0.594 2.275 0.000 -0.000 0.000 3/12096 360.0 0.578 0.578 2.213 0.000 -0.000 0.000 3/12096 370.0 0.562 0.562 2.154 0.000 -0.000 0.000 3/12096 380.0 0.547 0.547 2.098 0.000 -0.000 0.000 3/12096 390.0 0.533 0.533 2.046 0.000 -0.000 0.000 3/12096 400.0 0.520 0.520 1.995 0.000 -0.000 0.000 3/12096 410.0 0.507 0.507 1.947 0.000 -0.000 0.000 3/12096 420.0 0.495 0.495 1.902 0.000 -0.000 0.000 3/12096 430.0 0.484 0.484 1.858 0.000 -0.000 0.000 3/12096 440.0 0.473 0.473 1.817 0.000 -0.000 0.000 3/12096 450.0 0.462 0.462 1.777 0.000 -0.000 0.000 3/12096 460.0 0.452 0.452 1.739 0.000 -0.000 0.000 3/12096 470.0 0.442 0.442 1.702 0.000 -0.000 0.000 3/12096 480.0 0.433 0.433 1.667 0.000 -0.000 0.000 3/12096 490.0 0.424 0.424 1.634 0.000 -0.000 0.000 3/12096 500.0 0.416 0.416 1.601 0.000 -0.000 0.000 3/12096 510.0 0.408 0.408 1.570 0.000 -0.000 0.000 3/12096 520.0 0.400 0.400 1.541 0.000 -0.000 0.000 3/12096 530.0 0.392 0.392 1.512 0.000 -0.000 0.000 3/12096 540.0 0.385 0.385 1.484 0.000 -0.000 0.000 3/12096 550.0 0.378 0.378 1.458 0.000 -0.000 0.000 3/12096 560.0 0.371 0.371 1.432 0.000 -0.000 0.000 3/12096 570.0 0.365 0.365 1.407 0.000 -0.000 0.000 3/12096 580.0 0.359 0.359 1.383 0.000 -0.000 0.000 3/12096 590.0 0.353 0.353 1.360 0.000 -0.000 0.000 3/12096 600.0 0.347 0.347 1.337 0.000 -0.000 0.000 3/12096 610.0 0.341 0.341 1.316 0.000 -0.000 0.000 3/12096 620.0 0.335 0.335 1.295 0.000 -0.000 0.000 3/12096 630.0 0.330 0.330 1.274 0.000 -0.000 0.000 3/12096 640.0 0.325 0.325 1.255 0.000 -0.000 0.000 3/12096 650.0 0.320 0.320 1.235 0.000 -0.000 0.000 3/12096 660.0 0.315 0.315 1.217 0.000 -0.000 0.000 3/12096 670.0 0.310 0.310 1.199 0.000 -0.000 0.000 3/12096 680.0 0.306 0.306 1.181 0.000 -0.000 0.000 3/12096 690.0 0.301 0.301 1.164 0.000 -0.000 0.000 3/12096 700.0 0.297 0.297 1.148 0.000 -0.000 0.000 3/12096 710.0 0.293 0.293 1.132 0.000 -0.000 0.000 3/12096 720.0 0.289 0.289 1.116 0.000 -0.000 0.000 3/12096 730.0 0.285 0.285 1.101 0.000 -0.000 0.000 3/12096 740.0 0.281 0.281 1.086 0.000 -0.000 0.000 3/12096 750.0 0.277 0.277 1.072 0.000 -0.000 0.000 3/12096 760.0 0.274 0.274 1.058 0.000 -0.000 0.000 3/12096 770.0 0.270 0.270 1.044 0.000 -0.000 0.000 3/12096 780.0 0.267 0.267 1.031 0.000 -0.000 0.000 3/12096 790.0 0.263 0.263 1.018 0.000 -0.000 0.000 3/12096 800.0 0.260 0.260 1.006 0.000 -0.000 0.000 3/12096 810.0 0.257 0.257 0.993 0.000 -0.000 0.000 3/12096 820.0 0.254 0.254 0.981 0.000 -0.000 0.000 3/12096 830.0 0.251 0.251 0.969 0.000 -0.000 0.000 3/12096 840.0 0.248 0.248 0.958 0.000 -0.000 0.000 3/12096 850.0 0.245 0.245 0.947 0.000 -0.000 0.000 3/12096 860.0 0.242 0.242 0.936 0.000 -0.000 0.000 3/12096 870.0 0.239 0.239 0.925 0.000 -0.000 0.000 3/12096 880.0 0.236 0.236 0.915 0.000 -0.000 0.000 3/12096 890.0 0.234 0.234 0.905 0.000 -0.000 0.000 3/12096 900.0 0.231 0.231 0.895 0.000 -0.000 0.000 3/12096 910.0 0.229 0.229 0.885 0.000 -0.000 0.000 3/12096 920.0 0.226 0.226 0.875 0.000 -0.000 0.000 3/12096 930.0 0.224 0.224 0.866 0.000 -0.000 0.000 3/12096 940.0 0.221 0.221 0.857 0.000 -0.000 0.000 3/12096 950.0 0.219 0.219 0.848 0.000 -0.000 0.000 3/12096 960.0 0.217 0.217 0.839 0.000 -0.000 0.000 3/12096 970.0 0.215 0.215 0.830 0.000 -0.000 0.000 3/12096 980.0 0.212 0.212 0.822 0.000 -0.000 0.000 3/12096 990.0 0.210 0.210 0.814 0.000 -0.000 0.000 3/12096 1000.0 0.208 0.208 0.806 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 04:48:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|