----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.968966360000000 3.968966360000000 3.192864200000000 b 3.968966360000000 -3.968966360000000 3.192864200000000 c 3.968966360000000 3.968966360000000 -3.192864200000000 Atomic positions (fractional): *1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *3 Se 0.83560702916064 0.33560702916064 0.17121405832128 78.960 4 Se 0.66439297083936 0.83560702916064 0.50000000000000 78.960 5 Se 0.16439297083936 0.66439297083936 0.82878594167872 78.960 6 Se 0.33560702916064 0.16439297083936 0.50000000000000 78.960 *7 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 8 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.937932720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.937932720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.385728400000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 3 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 4 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *5 Se 0.33560702916064 0.83560702916064 0.00000000000000 78.960 > 3 6 Se 0.33560702916064 0.16439297083936 0.50000000000000 78.960 > 4 7 Se 0.66439297083936 0.16439297083936 0.00000000000000 78.960 > 5 8 Se 0.66439297083936 0.83560702916064 0.50000000000000 78.960 > 6 9 Se 0.83560702916064 0.33560702916064 0.50000000000000 78.960 > 3 10 Se 0.83560702916064 0.66439297083936 0.00000000000000 78.960 > 4 11 Se 0.16439297083936 0.66439297083936 0.50000000000000 78.960 > 5 12 Se 0.16439297083936 0.33560702916064 0.00000000000000 78.960 > 6 *13 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 7 14 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 8 15 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 7 16 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.875865440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875865440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.771456799999999 Atomic positions (fractional): *1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 2 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 2 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 2 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 2 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 2 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 2 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 2 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 2 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 2 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 2 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 2 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 2 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 2 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 2 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 2 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 2 *33 Se 0.16780351458032 0.41780351458032 0.00000000000000 78.960 > 3 34 Se 0.66780351458032 0.41780351458032 0.00000000000000 78.960 > 3 35 Se 0.16780351458032 0.91780351458032 0.00000000000000 78.960 > 3 36 Se 0.66780351458032 0.91780351458032 0.00000000000000 78.960 > 3 37 Se 0.16780351458032 0.41780351458032 0.50000000000000 78.960 > 3 38 Se 0.66780351458032 0.41780351458032 0.50000000000000 78.960 > 3 39 Se 0.16780351458032 0.91780351458032 0.50000000000000 78.960 > 3 40 Se 0.66780351458032 0.91780351458032 0.50000000000000 78.960 > 3 41 Se 0.16780351458032 0.08219648541968 0.25000000000000 78.960 > 4 42 Se 0.66780351458032 0.08219648541968 0.25000000000000 78.960 > 4 43 Se 0.16780351458032 0.58219648541968 0.25000000000000 78.960 > 4 44 Se 0.66780351458032 0.58219648541968 0.25000000000000 78.960 > 4 45 Se 0.16780351458032 0.08219648541968 0.75000000000000 78.960 > 4 46 Se 0.66780351458032 0.08219648541968 0.75000000000000 78.960 > 4 47 Se 0.16780351458032 0.58219648541968 0.75000000000000 78.960 > 4 48 Se 0.66780351458032 0.58219648541968 0.75000000000000 78.960 > 4 49 Se 0.33219648541968 0.08219648541968 0.00000000000000 78.960 > 5 50 Se 0.83219648541968 0.08219648541968 0.00000000000000 78.960 > 5 51 Se 0.33219648541968 0.58219648541968 0.00000000000000 78.960 > 5 52 Se 0.83219648541968 0.58219648541968 0.00000000000000 78.960 > 5 53 Se 0.33219648541968 0.08219648541968 0.50000000000000 78.960 > 5 54 Se 0.83219648541968 0.08219648541968 0.50000000000000 78.960 > 5 55 Se 0.33219648541968 0.58219648541968 0.50000000000000 78.960 > 5 56 Se 0.83219648541968 0.58219648541968 0.50000000000000 78.960 > 5 57 Se 0.33219648541968 0.41780351458032 0.25000000000000 78.960 > 6 58 Se 0.83219648541968 0.41780351458032 0.25000000000000 78.960 > 6 59 Se 0.33219648541968 0.91780351458032 0.25000000000000 78.960 > 6 60 Se 0.83219648541968 0.91780351458032 0.25000000000000 78.960 > 6 61 Se 0.33219648541968 0.41780351458032 0.75000000000000 78.960 > 6 62 Se 0.83219648541968 0.41780351458032 0.75000000000000 78.960 > 6 63 Se 0.33219648541968 0.91780351458032 0.75000000000000 78.960 > 6 64 Se 0.83219648541968 0.91780351458032 0.75000000000000 78.960 > 6 65 Se 0.41780351458032 0.16780351458032 0.25000000000000 78.960 > 3 66 Se 0.91780351458032 0.16780351458032 0.25000000000000 78.960 > 3 67 Se 0.41780351458032 0.66780351458032 0.25000000000000 78.960 > 3 68 Se 0.91780351458032 0.66780351458032 0.25000000000000 78.960 > 3 69 Se 0.41780351458032 0.16780351458032 0.75000000000000 78.960 > 3 70 Se 0.91780351458032 0.16780351458032 0.75000000000000 78.960 > 3 71 Se 0.41780351458032 0.66780351458032 0.75000000000000 78.960 > 3 72 Se 0.91780351458032 0.66780351458032 0.75000000000000 78.960 > 3 73 Se 0.41780351458032 0.33219648541968 0.00000000000000 78.960 > 4 74 Se 0.91780351458032 0.33219648541968 0.00000000000000 78.960 > 4 75 Se 0.41780351458032 0.83219648541968 0.00000000000000 78.960 > 4 76 Se 0.91780351458032 0.83219648541968 0.00000000000000 78.960 > 4 77 Se 0.41780351458032 0.33219648541968 0.50000000000000 78.960 > 4 78 Se 0.91780351458032 0.33219648541968 0.50000000000000 78.960 > 4 79 Se 0.41780351458032 0.83219648541968 0.50000000000000 78.960 > 4 80 Se 0.91780351458032 0.83219648541968 0.50000000000000 78.960 > 4 81 Se 0.08219648541968 0.33219648541968 0.25000000000000 78.960 > 5 82 Se 0.58219648541968 0.33219648541968 0.25000000000000 78.960 > 5 83 Se 0.08219648541968 0.83219648541968 0.25000000000000 78.960 > 5 84 Se 0.58219648541968 0.83219648541968 0.25000000000000 78.960 > 5 85 Se 0.08219648541968 0.33219648541968 0.75000000000000 78.960 > 5 86 Se 0.58219648541968 0.33219648541968 0.75000000000000 78.960 > 5 87 Se 0.08219648541968 0.83219648541968 0.75000000000000 78.960 > 5 88 Se 0.58219648541968 0.83219648541968 0.75000000000000 78.960 > 5 89 Se 0.08219648541968 0.16780351458032 0.00000000000000 78.960 > 6 90 Se 0.58219648541968 0.16780351458032 0.00000000000000 78.960 > 6 91 Se 0.08219648541968 0.66780351458032 0.00000000000000 78.960 > 6 92 Se 0.58219648541968 0.66780351458032 0.00000000000000 78.960 > 6 93 Se 0.08219648541968 0.16780351458032 0.50000000000000 78.960 > 6 94 Se 0.58219648541968 0.16780351458032 0.50000000000000 78.960 > 6 95 Se 0.08219648541968 0.66780351458032 0.50000000000000 78.960 > 6 96 Se 0.58219648541968 0.66780351458032 0.50000000000000 78.960 > 6 *97 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 7 98 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 7 99 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 7 100 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 7 101 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 7 102 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 7 103 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 7 104 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 7 105 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 8 106 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 8 107 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 8 108 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 8 109 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 8 110 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 8 111 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 8 112 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 8 113 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 7 114 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 7 115 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 7 116 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 7 117 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 7 118 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 7 119 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 7 120 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 7 121 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 8 122 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 8 123 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 8 124 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 8 125 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 8 126 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 8 127 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 8 128 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3925005 0.0000000 0.0000000 0.0000000 10.3925005 0.0000000 0.0000000 0.0000000 11.0272257 -------------------------- Born effective charges -------------------------- 1 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 2 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 3 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 4 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 5 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 6 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 7 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 8 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 368 Number of blocks in projector: 368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.269 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.276 --------------------------------- 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 2026-01-07 23:24:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 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 -3.968966360000000 3.968966360000000 3.192864200000000 b 3.968966360000000 -3.968966360000000 3.192864200000000 c 3.968966360000000 3.968966360000000 -3.192864200000000 Atomic positions (fractional): 1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Se 0.83560702916064 0.33560702916064 0.17121405832128 78.960 4 Se 0.66439297083936 0.83560702916064 0.50000000000000 78.960 5 Se 0.16439297083936 0.66439297083936 0.82878594167872 78.960 6 Se 0.33560702916064 0.16439297083936 0.50000000000000 78.960 7 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 8 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.875865440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875865440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.771456799999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Se 0.16780351458032 0.41780351458032 0.00000000000000 78.960 > 33 34 Se 0.66780351458032 0.41780351458032 0.00000000000000 78.960 > 33 35 Se 0.16780351458032 0.91780351458032 0.00000000000000 78.960 > 33 36 Se 0.66780351458032 0.91780351458032 0.00000000000000 78.960 > 33 37 Se 0.16780351458032 0.41780351458032 0.50000000000000 78.960 > 33 38 Se 0.66780351458032 0.41780351458032 0.50000000000000 78.960 > 33 39 Se 0.16780351458032 0.91780351458032 0.50000000000000 78.960 > 33 40 Se 0.66780351458032 0.91780351458032 0.50000000000000 78.960 > 33 41 Se 0.16780351458032 0.08219648541968 0.25000000000000 78.960 > 41 42 Se 0.66780351458032 0.08219648541968 0.25000000000000 78.960 > 41 43 Se 0.16780351458032 0.58219648541968 0.25000000000000 78.960 > 41 44 Se 0.66780351458032 0.58219648541968 0.25000000000000 78.960 > 41 45 Se 0.16780351458032 0.08219648541968 0.75000000000000 78.960 > 41 46 Se 0.66780351458032 0.08219648541968 0.75000000000000 78.960 > 41 47 Se 0.16780351458032 0.58219648541968 0.75000000000000 78.960 > 41 48 Se 0.66780351458032 0.58219648541968 0.75000000000000 78.960 > 41 49 Se 0.33219648541968 0.08219648541968 0.00000000000000 78.960 > 49 50 Se 0.83219648541968 0.08219648541968 0.00000000000000 78.960 > 49 51 Se 0.33219648541968 0.58219648541968 0.00000000000000 78.960 > 49 52 Se 0.83219648541968 0.58219648541968 0.00000000000000 78.960 > 49 53 Se 0.33219648541968 0.08219648541968 0.50000000000000 78.960 > 49 54 Se 0.83219648541968 0.08219648541968 0.50000000000000 78.960 > 49 55 Se 0.33219648541968 0.58219648541968 0.50000000000000 78.960 > 49 56 Se 0.83219648541968 0.58219648541968 0.50000000000000 78.960 > 49 57 Se 0.33219648541968 0.41780351458032 0.25000000000000 78.960 > 57 58 Se 0.83219648541968 0.41780351458032 0.25000000000000 78.960 > 57 59 Se 0.33219648541968 0.91780351458032 0.25000000000000 78.960 > 57 60 Se 0.83219648541968 0.91780351458032 0.25000000000000 78.960 > 57 61 Se 0.33219648541968 0.41780351458032 0.75000000000000 78.960 > 57 62 Se 0.83219648541968 0.41780351458032 0.75000000000000 78.960 > 57 63 Se 0.33219648541968 0.91780351458032 0.75000000000000 78.960 > 57 64 Se 0.83219648541968 0.91780351458032 0.75000000000000 78.960 > 57 65 Se 0.41780351458032 0.16780351458032 0.25000000000000 78.960 > 33 66 Se 0.91780351458032 0.16780351458032 0.25000000000000 78.960 > 33 67 Se 0.41780351458032 0.66780351458032 0.25000000000000 78.960 > 33 68 Se 0.91780351458032 0.66780351458032 0.25000000000000 78.960 > 33 69 Se 0.41780351458032 0.16780351458032 0.75000000000000 78.960 > 33 70 Se 0.91780351458032 0.16780351458032 0.75000000000000 78.960 > 33 71 Se 0.41780351458032 0.66780351458032 0.75000000000000 78.960 > 33 72 Se 0.91780351458032 0.66780351458032 0.75000000000000 78.960 > 33 73 Se 0.41780351458032 0.33219648541968 0.00000000000000 78.960 > 41 74 Se 0.91780351458032 0.33219648541968 0.00000000000000 78.960 > 41 75 Se 0.41780351458032 0.83219648541968 0.00000000000000 78.960 > 41 76 Se 0.91780351458032 0.83219648541968 0.00000000000000 78.960 > 41 77 Se 0.41780351458032 0.33219648541968 0.50000000000000 78.960 > 41 78 Se 0.91780351458032 0.33219648541968 0.50000000000000 78.960 > 41 79 Se 0.41780351458032 0.83219648541968 0.50000000000000 78.960 > 41 80 Se 0.91780351458032 0.83219648541968 0.50000000000000 78.960 > 41 81 Se 0.08219648541968 0.33219648541968 0.25000000000000 78.960 > 49 82 Se 0.58219648541968 0.33219648541968 0.25000000000000 78.960 > 49 83 Se 0.08219648541968 0.83219648541968 0.25000000000000 78.960 > 49 84 Se 0.58219648541968 0.83219648541968 0.25000000000000 78.960 > 49 85 Se 0.08219648541968 0.33219648541968 0.75000000000000 78.960 > 49 86 Se 0.58219648541968 0.33219648541968 0.75000000000000 78.960 > 49 87 Se 0.08219648541968 0.83219648541968 0.75000000000000 78.960 > 49 88 Se 0.58219648541968 0.83219648541968 0.75000000000000 78.960 > 49 89 Se 0.08219648541968 0.16780351458032 0.00000000000000 78.960 > 57 90 Se 0.58219648541968 0.16780351458032 0.00000000000000 78.960 > 57 91 Se 0.08219648541968 0.66780351458032 0.00000000000000 78.960 > 57 92 Se 0.58219648541968 0.66780351458032 0.00000000000000 78.960 > 57 93 Se 0.08219648541968 0.16780351458032 0.50000000000000 78.960 > 57 94 Se 0.58219648541968 0.16780351458032 0.50000000000000 78.960 > 57 95 Se 0.08219648541968 0.66780351458032 0.50000000000000 78.960 > 57 96 Se 0.58219648541968 0.66780351458032 0.50000000000000 78.960 > 57 97 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 105 113 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 97 114 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 97 115 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 97 116 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 97 117 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 97 118 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 97 119 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 97 120 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3925005 0.0000000 0.0000000 0.0000000 10.3925005 0.0000000 0.0000000 0.0000000 11.0272257 -------------------------- Born effective charges -------------------------- 1 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 2 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 3 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 4 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 5 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 6 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 7 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 8 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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 2026-01-07 23:24:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.968966360000000 3.968966360000000 3.192864200000000 b 3.968966360000000 -3.968966360000000 3.192864200000000 c 3.968966360000000 3.968966360000000 -3.192864200000000 Atomic positions (fractional): 1 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Se 0.83560702916064 0.33560702916064 0.17121405832128 78.960 4 Se 0.66439297083936 0.83560702916064 0.50000000000000 78.960 5 Se 0.16439297083936 0.66439297083936 0.82878594167872 78.960 6 Se 0.33560702916064 0.16439297083936 0.50000000000000 78.960 7 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 8 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.875865440000002 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875865440000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.771456799999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.37500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.37500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.37500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.37500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.87500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.87500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.87500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.87500000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.12500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.12500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.12500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.12500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.62500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.62500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.62500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.62500000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Se 0.16780351458032 0.41780351458032 0.00000000000000 78.960 > 33 34 Se 0.66780351458032 0.41780351458032 0.00000000000000 78.960 > 33 35 Se 0.16780351458032 0.91780351458032 0.00000000000000 78.960 > 33 36 Se 0.66780351458032 0.91780351458032 0.00000000000000 78.960 > 33 37 Se 0.16780351458032 0.41780351458032 0.50000000000000 78.960 > 33 38 Se 0.66780351458032 0.41780351458032 0.50000000000000 78.960 > 33 39 Se 0.16780351458032 0.91780351458032 0.50000000000000 78.960 > 33 40 Se 0.66780351458032 0.91780351458032 0.50000000000000 78.960 > 33 41 Se 0.16780351458032 0.08219648541968 0.25000000000000 78.960 > 41 42 Se 0.66780351458032 0.08219648541968 0.25000000000000 78.960 > 41 43 Se 0.16780351458032 0.58219648541968 0.25000000000000 78.960 > 41 44 Se 0.66780351458032 0.58219648541968 0.25000000000000 78.960 > 41 45 Se 0.16780351458032 0.08219648541968 0.75000000000000 78.960 > 41 46 Se 0.66780351458032 0.08219648541968 0.75000000000000 78.960 > 41 47 Se 0.16780351458032 0.58219648541968 0.75000000000000 78.960 > 41 48 Se 0.66780351458032 0.58219648541968 0.75000000000000 78.960 > 41 49 Se 0.33219648541968 0.08219648541968 0.00000000000000 78.960 > 49 50 Se 0.83219648541968 0.08219648541968 0.00000000000000 78.960 > 49 51 Se 0.33219648541968 0.58219648541968 0.00000000000000 78.960 > 49 52 Se 0.83219648541968 0.58219648541968 0.00000000000000 78.960 > 49 53 Se 0.33219648541968 0.08219648541968 0.50000000000000 78.960 > 49 54 Se 0.83219648541968 0.08219648541968 0.50000000000000 78.960 > 49 55 Se 0.33219648541968 0.58219648541968 0.50000000000000 78.960 > 49 56 Se 0.83219648541968 0.58219648541968 0.50000000000000 78.960 > 49 57 Se 0.33219648541968 0.41780351458032 0.25000000000000 78.960 > 57 58 Se 0.83219648541968 0.41780351458032 0.25000000000000 78.960 > 57 59 Se 0.33219648541968 0.91780351458032 0.25000000000000 78.960 > 57 60 Se 0.83219648541968 0.91780351458032 0.25000000000000 78.960 > 57 61 Se 0.33219648541968 0.41780351458032 0.75000000000000 78.960 > 57 62 Se 0.83219648541968 0.41780351458032 0.75000000000000 78.960 > 57 63 Se 0.33219648541968 0.91780351458032 0.75000000000000 78.960 > 57 64 Se 0.83219648541968 0.91780351458032 0.75000000000000 78.960 > 57 65 Se 0.41780351458032 0.16780351458032 0.25000000000000 78.960 > 33 66 Se 0.91780351458032 0.16780351458032 0.25000000000000 78.960 > 33 67 Se 0.41780351458032 0.66780351458032 0.25000000000000 78.960 > 33 68 Se 0.91780351458032 0.66780351458032 0.25000000000000 78.960 > 33 69 Se 0.41780351458032 0.16780351458032 0.75000000000000 78.960 > 33 70 Se 0.91780351458032 0.16780351458032 0.75000000000000 78.960 > 33 71 Se 0.41780351458032 0.66780351458032 0.75000000000000 78.960 > 33 72 Se 0.91780351458032 0.66780351458032 0.75000000000000 78.960 > 33 73 Se 0.41780351458032 0.33219648541968 0.00000000000000 78.960 > 41 74 Se 0.91780351458032 0.33219648541968 0.00000000000000 78.960 > 41 75 Se 0.41780351458032 0.83219648541968 0.00000000000000 78.960 > 41 76 Se 0.91780351458032 0.83219648541968 0.00000000000000 78.960 > 41 77 Se 0.41780351458032 0.33219648541968 0.50000000000000 78.960 > 41 78 Se 0.91780351458032 0.33219648541968 0.50000000000000 78.960 > 41 79 Se 0.41780351458032 0.83219648541968 0.50000000000000 78.960 > 41 80 Se 0.91780351458032 0.83219648541968 0.50000000000000 78.960 > 41 81 Se 0.08219648541968 0.33219648541968 0.25000000000000 78.960 > 49 82 Se 0.58219648541968 0.33219648541968 0.25000000000000 78.960 > 49 83 Se 0.08219648541968 0.83219648541968 0.25000000000000 78.960 > 49 84 Se 0.58219648541968 0.83219648541968 0.25000000000000 78.960 > 49 85 Se 0.08219648541968 0.33219648541968 0.75000000000000 78.960 > 49 86 Se 0.58219648541968 0.33219648541968 0.75000000000000 78.960 > 49 87 Se 0.08219648541968 0.83219648541968 0.75000000000000 78.960 > 49 88 Se 0.58219648541968 0.83219648541968 0.75000000000000 78.960 > 49 89 Se 0.08219648541968 0.16780351458032 0.00000000000000 78.960 > 57 90 Se 0.58219648541968 0.16780351458032 0.00000000000000 78.960 > 57 91 Se 0.08219648541968 0.66780351458032 0.00000000000000 78.960 > 57 92 Se 0.58219648541968 0.66780351458032 0.00000000000000 78.960 > 57 93 Se 0.08219648541968 0.16780351458032 0.50000000000000 78.960 > 57 94 Se 0.58219648541968 0.16780351458032 0.50000000000000 78.960 > 57 95 Se 0.08219648541968 0.66780351458032 0.50000000000000 78.960 > 57 96 Se 0.58219648541968 0.66780351458032 0.50000000000000 78.960 > 57 97 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 105 113 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 97 114 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 97 115 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 97 116 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 97 117 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 97 118 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 97 119 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 97 120 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3925005 0.0000000 0.0000000 0.0000000 10.3925005 0.0000000 0.0000000 0.0000000 11.0272257 -------------------------- Born effective charges -------------------------- 1 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 2 Ga 1.9746850 0.0000000 0.0000000 0.0000000 1.9746850 0.0000000 0.0000000 0.0000000 3.8583473 3 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 4 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 5 Se -2.2938408 -0.1546782 0.0000000 -0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 6 Se -2.2938408 0.1546782 0.0000000 0.1546782 -2.2938408 0.0000000 0.0000000 0.0000000 -3.0078387 7 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 8 Tl 2.6129965 0.0000000 0.0000000 0.0000000 2.6129965 0.0000000 0.0000000 0.0000000 2.1573301 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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: [ 2 6 48 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 8 8 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: 0.71, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/74) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74 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 0.453 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 8.057 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/74) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.000 -3.697 1.611) 4.033 0.801 ( 0.000 3.697 -1.611) 4.033 0.996 ( -0.000 4.243 -5.472) 6.924 0.996 ( 0.000 -4.243 5.472) 6.924 1.691 ( -0.000 3.463 -6.471) 7.339 1.691 ( 0.000 -3.463 6.471) 7.339 1.955 ( -0.000 0.047 -3.827) 3.827 1.955 ( 0.000 -0.047 3.827) 3.827 2.068 ( -0.000 1.385 -13.463) 13.534 2.068 ( 0.000 -1.385 13.463) 13.534 2.786 ( -0.000 1.303 -5.982) 6.122 2.786 ( 0.000 -1.303 5.982) 6.122 2.911 ( -0.000 2.042 -13.874) 14.023 2.911 ( 0.000 -2.042 13.874) 14.023 3.482 ( -0.000 -0.408 -1.557) 1.609 3.482 ( 0.000 0.408 1.557) 1.609 5.376 ( -0.000 -0.765 -5.387) 5.441 5.376 ( 0.000 0.765 5.387) 5.441 5.798 ( -0.000 0.033 -0.216) 0.219 5.798 ( 0.000 -0.033 0.216) 0.219 7.081 ( -0.000 -0.435 -1.334) 1.403 7.081 ( 0.000 0.435 1.334) 1.403 7.454 ( -0.000 4.503 -11.486) 12.337 7.454 ( 0.000 -4.503 11.486) 12.337 ======================= Grid point 3 (3/74) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.052 -3.611 1.039) 3.758 0.857 ( -1.118 2.672 -2.349) 3.729 0.936 ( 5.849 -7.020 3.235) 9.693 1.075 ( 4.089 -1.704 -5.658) 7.186 1.624 ( -2.283 0.167 5.249) 5.727 1.742 ( -2.985 4.136 -5.427) 7.448 1.946 ( -0.645 0.255 -3.999) 4.059 1.954 ( -0.757 0.713 2.096) 2.340 2.038 ( 0.903 -2.041 10.413) 10.649 2.092 ( 0.715 0.050 -14.561) 14.578 2.781 ( -0.529 1.617 4.963) 5.246 2.815 ( -1.927 2.888 2.947) 4.554 2.843 ( -2.075 -1.520 13.775) 14.013 2.924 ( -2.245 2.059 -23.532) 23.729 3.477 ( 1.673 -1.778 -1.075) 2.668 3.495 ( 1.816 -1.265 1.163) 2.500 5.372 ( 0.069 0.080 -5.250) 5.251 5.398 ( -0.278 1.156 5.580) 5.706 5.790 ( 0.318 -0.759 -0.566) 0.999 5.796 ( 0.468 -0.585 -0.420) 0.859 7.079 ( 1.588 -1.506 -1.075) 2.439 7.099 ( 2.133 -1.171 -2.536) 3.514 7.371 ( -0.834 -1.799 14.545) 14.679 7.531 ( -2.665 4.889 -9.340) 10.874 ======================= Grid point 4 (4/74) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 4.189 4.189 0.000) 5.924 0.348 ( 8.305 8.305 0.000) 11.745 0.636 ( 0.329 0.329 0.000) 0.465 0.640 ( 0.179 0.179 0.000) 0.253 0.763 ( 7.173 7.173 0.000) 10.145 0.782 ( 17.147 17.147 0.000) 24.249 1.185 ( 19.219 19.219 0.000) 27.180 1.546 ( 1.419 1.419 0.000) 2.007 1.927 ( -1.323 -1.323 0.000) 1.870 2.375 ( 0.631 0.631 0.000) 0.892 2.436 ( 3.200 3.200 0.000) 4.525 2.871 ( -2.423 -2.423 0.000) 3.426 3.149 ( -3.031 -3.031 0.000) 4.286 3.393 ( 3.217 3.217 0.000) 4.549 3.546 ( -1.195 -1.195 0.000) 1.690 4.282 ( 0.959 0.959 0.000) 1.356 4.774 ( -0.650 -0.650 0.000) 0.919 5.700 ( -0.637 -0.637 0.000) 0.900 5.729 ( -0.136 -0.136 0.000) 0.192 5.761 ( 1.283 1.283 0.000) 1.815 6.192 ( 1.050 1.050 0.000) 1.485 6.929 ( -0.434 -0.434 0.000) 0.614 7.397 ( 1.614 1.614 0.000) 2.283 8.053 ( -0.189 -0.189 0.000) 0.267 ======================= Grid point 5 (5/74) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.980 0.980 0.000) 1.386 0.644 ( 0.016 0.016 0.000) 0.023 0.646 ( 0.157 0.157 0.000) 0.221 0.675 ( 6.657 6.657 0.000) 9.415 1.068 ( 5.813 5.813 0.000) 8.221 1.392 ( 11.425 11.425 0.000) 16.157 1.414 ( -0.837 -0.837 0.000) 1.184 1.867 ( -1.497 -1.497 0.000) 2.117 2.013 ( 13.083 13.083 0.000) 18.501 2.402 ( 0.532 0.532 0.000) 0.752 2.576 ( 2.843 2.843 0.000) 4.021 2.708 ( -5.287 -5.287 0.000) 7.476 3.001 ( -3.557 -3.557 0.000) 5.030 3.474 ( -2.039 -2.039 0.000) 2.883 3.499 ( 1.560 1.560 0.000) 2.206 4.309 ( 0.214 0.214 0.000) 0.302 4.744 ( -0.633 -0.633 0.000) 0.896 5.679 ( -0.289 -0.289 0.000) 0.409 5.720 ( -0.250 -0.250 0.000) 0.354 5.820 ( 1.267 1.267 0.000) 1.792 6.237 ( 0.922 0.922 0.000) 1.303 6.906 ( -0.564 -0.564 0.000) 0.798 7.476 ( 1.812 1.812 0.000) 2.563 8.042 ( -0.296 -0.296 0.000) 0.418 ======================= Grid point 9 (6/74) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.389 ( -0.000 -0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.000 -0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.850 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 7.519 ( 0.000 0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/74) ======================= q-point: ( 0.15 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 8.051 8.697) 11.852 0.511 ( 0.000 13.560 8.782) 16.156 0.662 ( 0.000 -0.186 4.231) 4.235 0.678 ( 0.000 0.732 3.510) 3.586 0.786 ( 0.000 7.728 23.337) 24.583 1.086 ( 0.000 24.876 13.669) 28.384 1.141 ( 0.000 -4.582 30.544) 30.886 1.608 ( 0.000 2.522 3.280) 4.138 1.775 ( -0.000 2.136 -5.812) 6.192 2.327 ( -0.000 0.458 -4.156) 4.182 2.354 ( -0.000 3.668 -4.971) 6.178 2.884 ( -0.000 -1.777 -1.422) 2.276 3.197 ( -0.000 -0.973 -2.985) 3.140 3.320 ( 0.000 1.940 1.075) 2.218 3.444 ( -0.000 6.885 -4.370) 8.155 4.069 ( -0.000 0.816 -16.522) 16.542 4.914 ( 0.000 -0.571 10.166) 10.182 5.668 ( -0.000 -1.919 -2.476) 3.133 5.741 ( 0.000 1.046 -0.188) 1.062 5.743 ( 0.000 0.947 0.216) 0.971 6.648 ( 0.000 -15.998 23.348) 28.303 6.963 ( 0.000 1.755 0.708) 1.892 7.364 ( -0.000 -2.573 0.944) 2.741 8.005 ( -0.000 -0.243 -4.994) 5.000 ======================= Grid point 16 (8/74) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.000 -4.550 -1.619) 4.829 0.807 ( -0.000 1.808 -3.673) 4.094 0.907 ( -0.000 -0.576 -6.272) 6.298 0.912 ( -0.000 -9.957 1.297) 10.041 1.608 ( -0.000 3.344 -12.621) 13.056 1.698 ( -0.000 -3.329 -0.610) 3.385 1.787 ( -0.000 0.902 -12.234) 12.267 1.879 ( -0.000 -2.777 -3.074) 4.142 2.071 ( 0.000 -0.155 7.050) 7.052 2.191 ( 0.000 -5.375 6.743) 8.623 2.378 ( -0.000 1.768 -28.482) 28.537 2.773 ( 0.000 1.836 -0.250) 1.853 2.984 ( 0.000 1.737 5.753) 6.010 3.286 ( 0.000 -2.447 22.297) 22.431 3.427 ( -0.000 -1.406 -1.186) 1.840 3.487 ( -0.000 -2.163 0.557) 2.234 5.253 ( -0.000 0.377 -6.953) 6.963 5.497 ( 0.000 1.703 4.214) 4.545 5.774 ( -0.000 -1.157 -0.658) 1.331 5.780 ( -0.000 -1.269 -0.396) 1.330 6.994 ( -0.000 -0.154 -5.404) 5.406 7.054 ( -0.000 -2.362 -1.022) 2.574 7.397 ( -0.000 6.593 -7.122) 9.705 7.646 ( 0.000 -0.761 12.442) 12.465 ======================= Grid point 17 (9/74) ======================= q-point: (-0.35 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 2.161 -2.161 -1.942) 3.620 0.796 ( 7.459 -7.459 -0.846) 10.583 0.829 ( -1.051 1.051 -4.290) 4.541 0.910 ( 2.754 -2.754 -5.613) 6.833 1.646 ( 1.399 -1.399 -4.401) 4.825 1.647 ( -1.554 1.554 -15.214) 15.372 1.813 ( -0.183 0.183 -8.590) 8.594 1.829 ( 0.357 -0.357 -6.955) 6.974 2.072 ( 0.221 -0.221 6.675) 6.682 2.125 ( 3.467 -3.467 6.439) 8.093 2.404 ( -1.593 1.593 -30.149) 30.233 2.789 ( -1.925 1.925 0.096) 2.724 2.989 ( -2.756 2.756 5.342) 6.613 3.257 ( 0.563 -0.563 22.239) 22.253 3.417 ( 1.837 -1.837 -1.159) 2.845 3.459 ( 3.081 -3.081 0.492) 4.385 5.261 ( -0.417 0.417 -6.913) 6.938 5.520 ( -1.036 1.036 4.427) 4.663 5.757 ( 0.841 -0.841 -0.648) 1.355 5.765 ( 1.010 -1.010 -0.656) 1.571 7.008 ( 0.875 -0.875 -3.035) 3.277 7.012 ( 1.163 -1.163 -2.320) 2.845 7.481 ( -4.857 4.857 -6.894) 9.732 7.638 ( -0.013 0.013 13.111) 13.111 ======================= Grid point 18 (10/74) ======================= q-point: ( 0.15 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 3.225 7.722 3.537) 9.085 0.649 ( 1.465 -0.497 9.323) 9.450 0.687 ( -0.131 1.240 9.146) 9.230 0.702 ( 0.760 0.560 9.101) 9.150 1.093 ( 5.420 10.645 7.251) 13.974 1.289 ( 5.433 9.645 17.344) 20.575 1.508 ( -3.263 4.589 4.358) 7.121 1.775 ( 5.705 5.479 -1.228) 8.004 1.823 ( 4.355 9.167 -0.572) 10.165 2.336 ( 0.534 -0.276 -4.485) 4.525 2.460 ( 2.129 3.363 -5.168) 6.522 2.797 ( -3.422 -3.264 -0.996) 4.833 3.085 ( -5.815 -1.484 -2.166) 6.380 3.429 ( 4.112 0.687 -0.022) 4.169 3.512 ( -0.292 0.032 -0.318) 0.433 4.100 ( 0.375 1.171 -16.492) 16.538 4.899 ( -0.467 -0.248 10.230) 10.244 5.630 ( -0.131 -0.854 -3.377) 3.486 5.754 ( -0.303 0.288 1.210) 1.280 5.786 ( 1.281 1.310 -0.359) 1.867 6.436 ( -1.382 -2.859 17.993) 18.271 6.968 ( -3.021 2.394 1.537) 4.150 7.386 ( 3.018 0.351 -2.883) 4.188 7.997 ( -0.075 -0.475 -4.922) 4.946 ======================= Grid point 19 (11/74) ======================= q-point: ( 0.15 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.777 -0.843 2.277) 2.550 0.699 ( 0.959 0.099 13.092) 13.127 0.713 ( 0.409 -0.541 12.850) 12.868 0.811 ( 1.687 4.570 0.638) 4.913 1.329 ( 1.369 4.617 11.214) 12.204 1.437 ( 0.894 -1.828 4.741) 5.159 1.622 ( 2.344 6.626 2.272) 7.387 1.782 ( 0.092 -1.246 -2.507) 2.801 2.241 ( 4.435 10.060 -5.474) 12.281 2.338 ( 0.108 -0.110 -6.266) 6.268 2.527 ( -0.869 -0.913 -3.059) 3.308 2.639 ( -2.786 -2.299 -0.064) 3.613 2.946 ( -4.641 0.204 -1.829) 4.993 3.466 ( 0.285 -1.514 3.046) 3.414 3.502 ( 1.404 -0.726 -0.375) 1.625 4.117 ( -0.827 1.032 -16.216) 16.270 4.887 ( -0.807 0.468 10.547) 10.588 5.631 ( 0.609 0.031 -3.248) 3.305 5.741 ( -0.651 -0.167 1.747) 1.872 5.831 ( 0.935 0.348 -0.641) 1.186 6.396 ( -0.508 -0.014 12.789) 12.799 6.954 ( -2.700 2.242 2.620) 4.380 7.454 ( 2.409 -0.238 -3.711) 4.430 7.985 ( 0.053 -0.457 -4.783) 4.805 ======================= Grid point 21 (12/74) ======================= q-point: (-0.35 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -2.810 -0.677 -2.799) 4.024 0.807 ( 4.106 -0.254 -0.063) 4.114 0.933 ( -2.076 3.908 -6.502) 7.865 1.146 ( 5.221 5.003 3.042) 7.845 1.519 ( -3.827 -1.046 -8.873) 9.720 1.736 ( 2.230 -1.778 -1.318) 3.142 1.789 ( 0.286 0.459 -11.575) 11.587 1.921 ( 3.275 -2.131 4.249) 5.773 2.067 ( 0.364 -0.971 6.604) 6.685 2.309 ( 3.046 1.485 7.056) 7.827 2.357 ( -0.109 0.247 -23.091) 23.093 2.711 ( -0.585 -2.949 -2.374) 3.830 2.905 ( -0.451 -4.331 5.323) 6.877 3.338 ( 2.925 -0.939 22.738) 22.945 3.471 ( 0.363 1.943 -1.579) 2.530 3.524 ( -0.752 1.655 0.784) 1.980 5.254 ( 0.495 -0.067 -7.181) 7.199 5.473 ( -0.706 0.338 4.263) 4.335 5.796 ( 0.370 0.334 -0.314) 0.588 5.801 ( 0.425 0.179 -0.154) 0.486 7.009 ( -0.121 0.991 -10.676) 10.723 7.098 ( 1.338 0.196 -1.798) 2.250 7.273 ( -3.992 -0.140 -1.845) 4.400 7.664 ( 1.684 -0.883 11.056) 11.218 ======================= Grid point 24 (13/74) ======================= q-point: (-0.35 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -1.439 1.439 -1.848) 2.749 0.853 ( 2.096 -2.096 1.006) 3.130 0.958 ( -4.482 4.482 -6.955) 9.410 1.284 ( -4.490 4.490 5.375) 8.320 1.439 ( 1.515 -1.515 -9.516) 9.755 1.739 ( 2.202 -2.202 -0.955) 3.257 1.798 ( 0.407 -0.407 -11.190) 11.205 1.932 ( 2.761 -2.761 6.675) 7.733 2.058 ( 0.983 -0.983 6.724) 6.866 2.344 ( -0.171 0.171 -14.026) 14.028 2.379 ( 0.022 -0.022 1.853) 1.853 2.664 ( 2.428 -2.428 -4.539) 5.692 2.843 ( 2.901 -2.901 5.108) 6.552 3.360 ( 1.811 -1.811 22.107) 22.254 3.502 ( -0.700 0.700 -0.289) 1.031 3.527 ( -1.926 1.926 -0.291) 2.739 5.261 ( 0.540 -0.540 -7.400) 7.439 5.473 ( -0.355 0.355 4.537) 4.565 5.800 ( -0.191 0.191 -0.480) 0.551 5.809 ( -0.157 0.157 0.287) 0.363 7.019 ( -0.440 0.440 -15.292) 15.304 7.113 ( 0.196 -0.196 -3.851) 3.861 7.233 ( -2.071 2.071 4.836) 5.654 7.674 ( 1.791 -1.791 10.359) 10.664 ======================= Grid point 28 (14/74) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 5.668 4.418) 7.187 0.729 ( 0.000 -1.289 4.162) 4.357 0.789 ( 0.000 0.621 5.684) 5.718 0.896 ( 0.000 10.837 4.091) 11.583 1.280 ( 0.000 1.646 18.231) 18.305 1.619 ( 0.000 -1.393 9.504) 9.606 1.639 ( 0.000 7.250 4.370) 8.465 1.820 ( 0.000 10.974 3.520) 11.525 1.840 ( 0.000 -0.027 21.864) 21.864 2.218 ( -0.000 0.024 -6.960) 6.960 2.316 ( -0.000 4.482 -6.545) 7.932 2.800 ( -0.000 -2.468 -2.246) 3.338 3.092 ( -0.000 -1.395 -5.016) 5.207 3.385 ( 0.000 1.573 1.564) 2.218 3.496 ( 0.000 2.163 -0.517) 2.224 3.725 ( -0.000 2.042 -20.798) 20.898 5.096 ( 0.000 -0.381 9.100) 9.108 5.569 ( -0.000 -1.784 -3.270) 3.725 5.766 ( 0.000 1.275 0.156) 1.284 5.773 ( 0.000 1.202 0.368) 1.257 6.803 ( 0.000 -4.930 14.622) 15.431 7.034 ( 0.000 2.952 1.018) 3.123 7.319 ( -0.000 -3.063 0.689) 3.140 7.859 ( -0.000 -0.127 -9.127) 9.128 ======================= Grid point 29 (15/74) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -0.000 -4.645 -6.612) 8.080 0.636 ( -0.000 -11.829 -4.755) 12.749 0.750 ( -0.000 0.335 -4.795) 4.806 0.768 ( -0.000 -1.110 -5.332) 5.446 1.264 ( -0.000 -0.145 -22.969) 22.969 1.390 ( -0.000 -12.837 -15.552) 20.166 1.647 ( -0.000 2.002 -13.120) 13.272 1.702 ( -0.000 -2.056 -6.139) 6.474 1.856 ( -0.000 0.685 -21.628) 21.639 2.208 ( 0.000 -1.004 7.410) 7.477 2.229 ( 0.000 -3.422 7.302) 8.064 2.845 ( 0.000 1.666 2.370) 2.896 3.125 ( 0.000 1.814 4.357) 4.720 3.349 ( -0.000 -1.594 -1.695) 2.326 3.411 ( -0.000 -5.452 0.057) 5.453 3.693 ( 0.000 -1.019 21.035) 21.060 5.109 ( -0.000 0.639 -9.173) 9.195 5.611 ( 0.000 1.945 3.433) 3.946 5.740 ( -0.000 -1.079 -0.153) 1.090 5.745 ( -0.000 -1.328 -0.098) 1.332 6.913 ( -0.000 4.489 -6.570) 7.957 6.982 ( -0.000 -1.871 -1.121) 2.181 7.423 ( -0.000 6.884 -4.981) 8.497 7.862 ( 0.000 0.148 9.516) 9.517 ======================= Grid point 31 (16/74) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -0.115 -1.890 2.955) 3.509 0.778 ( 2.223 2.311 3.795) 4.968 0.815 ( 1.215 1.189 4.337) 4.658 1.079 ( 2.004 3.287 14.069) 14.587 1.345 ( 2.520 0.119 3.933) 4.672 1.589 ( 0.079 0.951 7.606) 7.666 1.731 ( -0.505 1.292 0.331) 1.426 1.870 ( -0.285 3.604 20.773) 21.085 2.063 ( 0.024 8.541 -7.052) 11.076 2.211 ( -0.510 -0.238 -6.886) 6.909 2.432 ( 2.186 3.997 -3.685) 5.860 2.704 ( -3.527 -2.760 -1.281) 4.658 3.002 ( -5.368 -0.030 -4.393) 6.936 3.443 ( 2.823 -0.331 1.203) 3.086 3.510 ( 0.685 -1.178 0.799) 1.580 3.774 ( -0.652 2.664 -20.270) 20.455 5.095 ( -0.305 0.518 9.090) 9.110 5.549 ( 0.512 -0.454 -3.621) 3.685 5.783 ( -0.230 0.214 1.077) 1.122 5.801 ( 0.703 0.672 -0.212) 0.995 6.720 ( -0.699 -2.081 16.783) 16.926 7.062 ( -2.449 2.579 1.774) 3.974 7.310 ( 2.759 -1.176 -3.783) 4.827 7.856 ( -0.250 0.105 -8.344) 8.348 ======================= Grid point 32 (17/74) ======================= q-point: ( 0.29 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 1.284 -1.284 1.826) 2.575 0.813 ( 2.911 -2.911 7.497) 8.553 0.866 ( -1.802 1.802 -0.345) 2.571 1.135 ( -0.137 0.137 20.369) 20.370 1.353 ( 5.620 -5.620 -1.383) 8.067 1.660 ( -2.689 2.689 7.304) 8.235 1.692 ( -2.172 2.172 0.766) 3.166 1.924 ( -1.154 1.154 14.988) 15.076 2.151 ( -2.225 2.225 -11.071) 11.509 2.198 ( -0.588 0.588 -7.464) 7.510 2.543 ( 0.247 -0.247 -6.035) 6.045 2.585 ( -2.041 2.041 3.432) 4.484 2.934 ( -3.623 3.623 -3.955) 6.472 3.471 ( 1.610 -1.610 0.470) 2.324 3.498 ( 1.884 -1.884 2.641) 3.751 3.796 ( -2.283 2.283 -19.975) 20.234 5.099 ( -0.760 0.760 9.205) 9.267 5.555 ( 0.420 -0.420 -3.971) 4.015 5.778 ( -0.113 0.113 1.654) 1.662 5.817 ( 0.310 -0.310 -0.540) 0.696 6.690 ( -0.030 0.030 16.635) 16.635 7.062 ( -2.169 2.169 2.402) 3.896 7.335 ( 2.146 -2.146 -5.315) 6.120 7.854 ( -0.338 0.338 -7.883) 7.898 ======================= Grid point 34 (18/74) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 5.092 1.544 -3.510) 6.374 0.727 ( -0.676 -0.150 -3.503) 3.571 0.808 ( 0.888 1.738 -6.445) 6.734 0.960 ( 8.140 4.990 -6.082) 11.320 1.297 ( 2.290 1.719 -16.078) 16.331 1.593 ( 0.835 -0.813 -7.135) 7.229 1.698 ( 2.352 3.465 -5.196) 6.674 1.828 ( -0.315 -1.104 -20.989) 21.020 1.843 ( 10.967 2.673 -1.220) 11.354 2.218 ( -0.307 -0.216 7.014) 7.024 2.343 ( 4.378 2.568 6.143) 7.968 2.765 ( -2.926 -3.115 2.055) 4.742 3.024 ( -1.910 -4.923 3.972) 6.608 3.434 ( 1.139 3.149 -0.496) 3.385 3.506 ( 1.707 0.920 0.565) 2.019 3.731 ( 1.547 0.426 20.338) 20.401 5.094 ( -0.319 -0.227 -9.181) 9.190 5.566 ( -1.211 -0.188 3.271) 3.493 5.773 ( 0.741 0.385 -0.680) 1.077 5.779 ( 1.288 0.730 0.123) 1.485 6.789 ( -4.506 -1.481 -16.025) 16.712 7.008 ( 2.460 -1.670 -2.407) 3.826 7.334 ( -1.344 1.222 1.494) 2.352 7.857 ( -0.157 -0.183 9.225) 9.228 ======================= Grid point 35 (19/74) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -1.120 0.132 -2.227) 2.497 0.811 ( 3.211 0.797 -0.029) 3.309 0.854 ( -0.688 1.995 -8.256) 8.521 1.118 ( 1.530 1.385 -18.201) 18.318 1.424 ( 0.630 4.739 -0.537) 4.811 1.590 ( 1.598 -0.129 -7.424) 7.595 1.694 ( -1.575 -2.930 -0.302) 3.340 1.881 ( 2.920 1.142 -18.624) 18.886 2.073 ( 5.336 0.853 10.399) 11.719 2.194 ( -0.276 -0.902 7.613) 7.671 2.484 ( 3.421 2.518 2.927) 5.159 2.614 ( -2.754 -4.427 1.161) 5.341 2.893 ( 0.064 -4.221 3.501) 5.484 3.491 ( -0.325 1.556 -0.068) 1.591 3.529 ( -0.821 0.969 -2.179) 2.522 3.755 ( 1.403 -1.039 20.175) 20.250 5.087 ( 0.240 -0.352 -9.462) 9.471 5.561 ( -0.147 0.594 3.802) 3.851 5.778 ( -0.034 -0.239 -1.728) 1.745 5.816 ( 0.448 0.604 0.720) 1.041 6.702 ( -1.259 -0.857 -17.183) 17.251 7.021 ( 1.711 -1.323 -3.921) 4.478 7.363 ( -0.518 1.959 5.041) 5.433 7.850 ( 0.029 -0.264 8.889) 8.893 ======================= Grid point 40 (20/74) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -3.466 3.466 5.570) 7.419 0.742 ( 0.530 -0.530 4.310) 4.375 0.749 ( -7.268 7.268 3.790) 10.955 0.797 ( -3.335 3.335 6.045) 7.667 1.270 ( -0.571 0.571 21.598) 21.613 1.490 ( -7.814 7.814 10.571) 15.293 1.671 ( -1.011 1.011 14.569) 14.639 1.690 ( -1.730 1.730 6.802) 7.229 1.851 ( 0.849 -0.849 17.799) 17.839 2.218 ( -0.380 0.380 -7.397) 7.416 2.260 ( -3.095 3.095 -7.146) 8.380 2.820 ( 2.147 -2.147 -2.288) 3.802 3.078 ( 3.085 -3.085 -3.672) 5.702 3.399 ( -2.390 2.390 0.599) 3.432 3.444 ( -3.368 3.368 -0.770) 4.825 3.704 ( -0.984 0.984 -20.737) 20.783 5.103 ( 0.461 -0.461 9.169) 9.192 5.595 ( 1.305 -1.305 -3.263) 3.749 5.752 ( -1.054 1.054 -0.079) 1.493 5.755 ( -0.885 0.885 0.380) 1.308 6.887 ( 3.537 -3.537 10.908) 12.000 6.972 ( -0.461 0.461 1.870) 1.981 7.379 ( 2.942 -2.942 2.774) 5.000 7.860 ( 0.151 -0.151 -9.490) 9.493 ======================= Grid point 41 (21/74) ======================= q-point: ( 0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 -3.052 2.952) 4.246 0.809 ( 0.000 4.152 1.127) 4.302 0.886 ( 0.000 -2.666 5.364) 5.990 1.088 ( 0.000 5.783 -3.531) 6.776 1.530 ( 0.000 -3.584 10.525) 11.118 1.760 ( 0.000 2.499 0.075) 2.500 1.779 ( 0.000 0.319 13.246) 13.250 1.949 ( -0.000 3.734 -4.313) 5.704 2.077 ( -0.000 0.484 -6.859) 6.876 2.293 ( -0.000 3.771 -8.646) 9.433 2.353 ( 0.000 -0.599 25.445) 25.452 2.745 ( 0.000 -0.664 2.065) 2.169 2.958 ( -0.000 -0.628 -5.973) 6.006 3.351 ( -0.000 3.438 -23.221) 23.475 3.445 ( 0.000 0.345 2.108) 2.136 3.503 ( -0.000 -0.567 -0.539) 0.782 5.255 ( 0.000 0.596 7.065) 7.090 5.469 ( -0.000 -0.855 -4.146) 4.233 5.792 ( 0.000 0.473 0.323) 0.573 5.799 ( 0.000 0.478 0.159) 0.504 6.997 ( 0.000 0.193 9.266) 9.268 7.095 ( 0.000 1.341 -0.375) 1.393 7.276 ( 0.000 -4.919 4.497) 6.665 7.674 ( -0.000 1.967 -10.587) 10.768 ======================= Grid point 42 (22/74) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( -0.000 0.000 -12.887) 12.887 0.279 ( -0.000 0.000 -12.887) 12.887 0.670 ( -0.000 0.000 -3.368) 3.368 0.670 ( -0.000 0.000 -3.368) 3.368 0.699 ( -0.000 0.000 -33.254) 33.254 0.759 ( -0.000 0.000 -24.041) 24.041 1.410 ( -0.000 0.000 -16.156) 16.156 1.584 ( -0.000 0.000 -3.496) 3.496 1.584 ( -0.000 0.000 -3.496) 3.496 2.312 ( 0.000 -0.000 4.702) 4.702 2.312 ( 0.000 -0.000 4.702) 4.702 2.904 ( 0.000 -0.000 1.536) 1.536 3.219 ( 0.000 -0.000 2.192) 2.192 3.297 ( -0.000 0.000 -1.293) 1.293 3.297 ( -0.000 0.000 -1.293) 1.293 4.060 ( 0.000 -0.000 16.602) 16.602 4.921 ( -0.000 0.000 -10.196) 10.196 5.695 ( 0.000 -0.000 2.174) 2.174 5.729 ( 0.000 -0.000 0.212) 0.212 5.729 ( 0.000 -0.000 0.212) 0.212 6.945 ( -0.000 0.000 -0.623) 0.623 6.945 ( -0.000 0.000 -0.623) 0.623 7.465 ( -0.000 0.000 -2.255) 2.255 8.008 ( 0.000 -0.000 5.007) 5.007 ======================= Grid point 43 (23/74) ======================= q-point: (-0.06 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 6.006 6.006 -7.125) 11.086 0.613 ( 5.277 5.277 -14.437) 16.251 0.670 ( -0.010 -0.010 -2.835) 2.835 0.682 ( 0.961 0.961 -3.746) 3.985 0.877 ( 8.479 8.479 -14.346) 18.697 1.144 ( 2.681 2.681 -28.778) 29.026 1.283 ( 15.440 15.440 -9.090) 23.652 1.584 ( 1.612 1.612 -3.788) 4.421 1.830 ( 1.183 1.183 5.959) 6.189 2.338 ( 0.288 0.288 4.203) 4.223 2.384 ( 3.060 3.060 4.988) 6.604 2.858 ( -2.302 -2.302 1.319) 3.513 3.131 ( -3.101 -3.101 1.781) 4.733 3.393 ( 2.984 2.984 -0.063) 4.221 3.481 ( 2.686 2.686 3.559) 5.206 4.080 ( 0.851 0.851 16.766) 16.809 4.908 ( -0.474 -0.474 -10.205) 10.227 5.653 ( -1.175 -1.175 2.794) 3.251 5.746 ( 0.397 0.397 -0.665) 0.870 5.757 ( 1.221 1.221 0.352) 1.762 6.543 ( -7.120 -7.120 -23.678) 25.730 6.941 ( -0.176 -0.176 -1.171) 1.197 7.374 ( 0.678 0.678 1.494) 1.775 8.004 ( -0.189 -0.189 5.007) 5.014 ======================= Grid point 44 (24/74) ======================= q-point: ( 0.44 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.146 -3.052 1.983) 3.642 0.851 ( 4.858 -4.942 5.134) 8.624 0.886 ( -0.807 2.755 -0.560) 2.925 1.172 ( 4.698 -2.954 -3.872) 6.767 1.477 ( -1.398 0.247 11.341) 11.430 1.781 ( -1.581 2.021 2.483) 3.571 1.806 ( -0.225 1.140 7.639) 7.727 1.993 ( -2.781 3.462 -7.026) 8.312 2.081 ( -1.015 1.002 -6.513) 6.667 2.337 ( 0.312 0.138 5.148) 5.159 2.366 ( 0.998 0.306 6.799) 6.878 2.720 ( -2.329 1.219 4.714) 5.397 2.918 ( -3.623 1.744 -6.044) 7.260 3.394 ( -1.330 2.045 -19.034) 19.190 3.473 ( 1.703 -0.163 -1.093) 2.030 3.492 ( 1.322 -1.774 -1.362) 2.598 5.272 ( -0.418 1.084 7.228) 7.321 5.466 ( 0.282 -0.003 -4.332) 4.342 5.795 ( 0.193 -0.347 0.140) 0.421 5.803 ( 0.333 -0.269 -0.223) 0.483 7.009 ( 0.420 0.135 13.521) 13.528 7.113 ( 0.230 0.122 0.851) 0.890 7.197 ( 1.156 -3.244 -2.248) 4.113 7.710 ( -1.423 2.481 -8.629) 9.091 ======================= Grid point 46 (25/74) ======================= q-point: (-0.06 -0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.665 0.665 -1.473) 1.747 0.689 ( 0.791 0.791 -16.349) 16.387 0.704 ( 4.697 4.697 -2.239) 7.009 0.715 ( 0.324 0.324 -10.310) 10.320 1.216 ( 5.877 5.877 -10.223) 13.175 1.447 ( 8.337 8.337 -9.017) 14.843 1.463 ( -0.583 -0.583 -4.798) 4.869 1.818 ( -1.038 -1.038 4.319) 4.562 2.004 ( 11.433 11.433 1.279) 16.219 2.340 ( -0.041 -0.041 5.722) 5.722 2.514 ( 2.256 2.256 5.120) 6.033 2.710 ( -4.316 -4.316 0.396) 6.116 2.982 ( -3.530 -3.530 1.838) 5.319 3.492 ( 1.467 1.467 0.626) 2.167 3.497 ( -0.949 -0.949 -1.928) 2.349 4.106 ( 0.231 0.231 16.620) 16.623 4.888 ( -0.439 -0.439 -10.626) 10.644 5.629 ( 0.074 0.074 3.358) 3.359 5.748 ( -0.339 -0.339 -1.654) 1.722 5.813 ( 1.201 1.201 0.651) 1.819 6.407 ( -1.046 -1.046 -15.199) 15.271 6.931 ( -0.244 -0.244 -2.469) 2.493 7.438 ( 1.703 1.703 3.530) 4.273 7.993 ( -0.278 -0.278 4.961) 4.976 ======================= Grid point 47 (26/74) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 0.000 -1.209) 1.209 0.710 ( 0.000 0.000 -21.223) 21.223 0.718 ( -0.000 -0.000 -6.494) 6.494 0.829 ( 0.000 0.000 0.339) 0.339 1.344 ( 0.000 0.000 -13.100) 13.100 1.447 ( 0.000 0.000 -5.535) 5.535 1.666 ( 0.000 0.000 1.642) 1.642 1.769 ( 0.000 0.000 1.725) 1.725 2.312 ( 0.000 0.000 9.181) 9.181 2.339 ( 0.000 0.000 6.862) 6.862 2.478 ( 0.000 0.000 -1.739) 1.739 2.627 ( 0.000 0.000 1.902) 1.902 2.895 ( 0.000 0.000 1.716) 1.716 3.465 ( 0.000 0.000 -3.999) 3.999 3.519 ( 0.000 0.000 0.750) 0.750 4.107 ( 0.000 0.000 16.445) 16.445 4.877 ( 0.000 0.000 -10.910) 10.910 5.639 ( 0.000 0.000 3.094) 3.094 5.734 ( 0.000 0.000 -1.846) 1.846 5.841 ( 0.000 0.000 0.810) 0.810 6.390 ( 0.000 0.000 -12.392) 12.392 6.925 ( 0.000 0.000 -3.223) 3.223 7.480 ( 0.000 0.000 3.831) 3.831 7.986 ( 0.000 0.000 4.896) 4.896 ======================= Grid point 50 (27/74) ======================= q-point: ( 0.44 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -4.257 0.410 0.988) 4.390 0.797 ( 1.944 -0.925 3.537) 4.141 0.931 ( -2.824 3.089 5.358) 6.799 1.000 ( -7.120 6.153 0.394) 9.419 1.598 ( 3.136 -0.998 10.885) 11.371 1.687 ( -2.335 -0.797 0.234) 2.478 1.796 ( 0.855 0.652 11.237) 11.288 1.861 ( -2.307 -1.276 2.505) 3.637 2.068 ( 0.385 -0.589 -6.546) 6.583 2.220 ( -4.950 2.667 -7.115) 9.068 2.372 ( 1.217 -0.450 28.000) 28.030 2.742 ( 2.182 -2.648 0.573) 3.478 2.934 ( 2.197 -3.989 -5.096) 6.834 3.284 ( -2.007 -0.055 -22.375) 22.465 3.453 ( -1.397 1.933 1.117) 2.633 3.515 ( -1.727 2.146 -1.088) 2.961 5.252 ( 0.249 -0.089 7.036) 7.041 5.494 ( 1.272 -0.228 -4.222) 4.415 5.779 ( -1.095 0.525 0.399) 1.279 5.787 ( -0.917 0.538 0.533) 1.189 7.012 ( 0.047 1.496 6.342) 6.516 7.058 ( -2.349 0.270 2.489) 3.433 7.369 ( 5.211 -2.306 5.764) 8.105 7.642 ( -0.520 -0.373 -12.604) 12.620 ======================= Grid point 54 (28/74) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.000 -3.927 0.990) 4.049 0.859 ( -0.000 -5.208 1.277) 5.362 0.873 ( -0.000 0.099 -0.255) 0.273 1.026 ( -0.000 -1.266 -5.632) 5.773 1.650 ( 0.000 -0.120 5.022) 5.024 1.776 ( -0.000 4.150 -5.314) 6.742 1.953 ( -0.000 -0.726 -2.177) 2.295 1.961 ( 0.000 0.693 1.706) 1.842 2.032 ( 0.000 -1.500 7.490) 7.639 2.082 ( -0.000 -0.100 -14.464) 14.464 2.783 ( 0.000 0.740 11.837) 11.860 2.835 ( 0.000 3.041 -0.980) 3.195 2.873 ( 0.000 -1.354 6.957) 7.087 2.954 ( -0.000 2.090 -19.689) 19.799 3.458 ( -0.000 -1.740 -1.326) 2.188 3.471 ( 0.000 -1.442 1.142) 1.839 5.371 ( -0.000 0.242 -5.218) 5.224 5.401 ( 0.000 1.457 5.612) 5.798 5.788 ( -0.000 -0.834 -0.413) 0.931 5.789 ( -0.000 -0.815 -0.747) 1.106 7.062 ( -0.000 -1.182 -2.499) 2.764 7.075 ( -0.000 -1.055 -0.895) 1.384 7.381 ( 0.000 -2.338 14.207) 14.398 7.561 ( -0.000 5.381 -8.793) 10.308 ======================= Grid point 55 (29/74) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 12.386 -0.000) 12.386 0.272 ( 0.000 9.306 -0.000) 9.306 0.551 ( 0.000 25.295 -0.000) 25.295 0.625 ( 0.000 0.028 -0.000) 0.028 0.642 ( 0.000 0.585 -0.000) 0.585 0.688 ( 0.000 7.702 -0.000) 7.702 0.936 ( 0.000 32.208 -0.000) 32.208 1.576 ( 0.000 2.714 -0.000) 2.714 1.905 ( -0.000 -4.979 0.000) 4.979 2.361 ( 0.000 0.068 -0.000) 0.068 2.405 ( 0.000 3.938 -0.000) 3.938 2.898 ( -0.000 -1.906 0.000) 1.906 3.231 ( -0.000 -0.825 0.000) 0.825 3.309 ( 0.000 2.098 -0.000) 2.098 3.562 ( -0.000 -0.898 0.000) 0.898 4.263 ( 0.000 0.756 -0.000) 0.756 4.782 ( -0.000 -0.562 0.000) 0.562 5.708 ( -0.000 -0.854 0.000) 0.854 5.734 ( 0.000 0.240 -0.000) 0.240 5.743 ( 0.000 1.020 -0.000) 1.020 6.180 ( 0.000 1.258 -0.000) 1.258 6.956 ( 0.000 1.685 -0.000) 1.685 7.363 ( 0.000 0.255 -0.000) 0.255 8.055 ( -0.000 -0.257 0.000) 0.257 ======================= Grid point 56 (30/74) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 1.361 1.672 -0.000) 2.156 0.553 ( 4.235 9.903 -0.000) 10.771 0.629 ( 0.881 -0.580 0.000) 1.054 0.649 ( -0.110 0.137 -0.000) 0.175 0.963 ( 3.789 10.775 -0.000) 11.422 1.156 ( 9.693 16.902 -0.000) 19.484 1.466 ( -3.857 5.165 -0.000) 6.446 1.772 ( 7.967 17.540 -0.000) 19.265 1.854 ( 3.651 -2.565 0.000) 4.462 2.381 ( 1.379 0.062 0.000) 1.380 2.516 ( 2.138 3.523 -0.000) 4.120 2.805 ( -3.632 -3.622 -0.000) 5.130 3.106 ( -6.180 -1.334 -0.000) 6.322 3.431 ( 4.404 0.417 0.000) 4.424 3.517 ( -1.456 -1.563 0.000) 2.137 4.299 ( 0.817 0.792 0.000) 1.138 4.763 ( -0.914 -0.128 -0.000) 0.923 5.684 ( -0.165 -0.862 0.000) 0.878 5.730 ( -0.636 0.162 -0.000) 0.656 5.789 ( 1.512 1.240 0.000) 1.956 6.222 ( 0.533 1.718 -0.000) 1.799 6.952 ( -3.552 2.344 -0.000) 4.256 7.419 ( 3.416 0.533 0.000) 3.457 8.045 ( -0.037 -0.560 0.000) 0.561 ======================= Grid point 57 (31/74) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 1.631 -1.631 0.561) 2.374 0.785 ( 6.659 -6.659 1.820) 9.592 0.900 ( -1.348 1.348 -2.740) 3.338 1.010 ( 3.429 -3.429 -4.413) 6.556 1.652 ( -1.915 1.915 3.319) 4.284 1.816 ( -2.695 2.695 -3.166) 4.954 1.934 ( 1.523 -1.523 0.545) 2.222 1.974 ( -1.001 1.001 -1.010) 1.739 2.013 ( -0.073 0.073 1.057) 1.062 2.082 ( 0.923 -0.923 -13.440) 13.503 2.804 ( 0.451 -0.451 23.442) 23.451 2.839 ( -1.839 1.839 -4.984) 5.622 2.874 ( -2.078 2.078 6.099) 6.770 2.970 ( -2.268 2.268 -27.259) 27.447 3.438 ( 1.687 -1.687 -0.773) 2.508 3.456 ( 2.078 -2.078 0.248) 2.949 5.377 ( -0.314 0.314 -5.140) 5.159 5.421 ( -0.842 0.842 5.744) 5.866 5.774 ( 0.635 -0.635 -0.918) 1.284 5.780 ( 0.790 -0.790 -0.793) 1.369 7.050 ( 1.101 -1.101 -1.809) 2.387 7.065 ( 1.663 -1.663 -3.194) 3.966 7.353 ( 0.189 -0.189 15.639) 15.641 7.624 ( -3.542 3.542 -7.215) 8.784 ======================= Grid point 59 (32/74) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.753 0.128 0.000) 0.763 0.636 ( 0.883 -0.540 0.000) 1.035 0.645 ( 0.212 -0.548 0.000) 0.588 0.805 ( 2.473 5.257 -0.000) 5.809 1.189 ( 0.460 5.398 -0.000) 5.418 1.393 ( -0.385 -1.506 0.000) 1.554 1.612 ( 4.615 8.359 -0.000) 9.548 1.813 ( 0.273 -2.612 0.000) 2.626 2.288 ( 5.831 12.370 -0.000) 13.675 2.406 ( 0.777 -0.063 0.000) 0.780 2.598 ( -7.139 -4.864 -0.000) 8.638 2.607 ( 2.684 -0.291 0.000) 2.700 2.964 ( -4.723 0.144 -0.000) 4.725 3.430 ( -0.755 -1.777 0.000) 1.931 3.507 ( 1.856 -0.845 0.000) 2.039 4.315 ( -0.384 0.500 -0.000) 0.630 4.745 ( -1.369 0.882 -0.000) 1.629 5.672 ( 0.190 -0.349 0.000) 0.397 5.719 ( -0.523 0.164 -0.000) 0.548 5.837 ( 1.122 0.243 0.000) 1.148 6.259 ( -0.059 1.066 -0.000) 1.067 6.927 ( -3.253 2.437 -0.000) 4.065 7.492 ( 2.523 -0.231 0.000) 2.534 8.033 ( 0.146 -0.607 0.000) 0.624 ======================= Grid point 61 (33/74) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -3.633 -0.817 -1.730) 4.106 0.789 ( 3.633 -0.817 1.730) 4.106 1.054 ( -3.430 4.953 -5.712) 8.302 1.054 ( 3.430 4.953 5.712) 8.302 1.658 ( -3.291 -2.843 -6.347) 7.694 1.658 ( 3.291 -2.843 6.347) 7.694 1.944 ( 0.073 -0.911 -4.694) 4.782 1.944 ( -0.073 -0.911 4.694) 4.782 2.077 ( -1.386 0.765 -14.047) 14.136 2.077 ( 1.386 0.765 14.047) 14.136 2.772 ( -0.909 -1.598 -0.926) 2.058 2.772 ( 0.909 -1.598 0.926) 2.058 2.881 ( -1.996 -2.065 -19.177) 19.391 2.881 ( 1.996 -2.065 19.177) 19.391 3.503 ( 0.463 1.675 -1.481) 2.283 3.503 ( -0.463 1.675 1.481) 2.283 5.378 ( 0.654 0.124 -5.504) 5.544 5.378 ( -0.654 0.124 5.504) 5.544 5.801 ( 0.012 0.246 -0.161) 0.294 5.801 ( -0.012 0.246 0.161) 0.294 7.104 ( -0.219 2.100 -1.530) 2.608 7.104 ( 0.219 2.100 1.530) 2.608 7.434 ( -4.046 -1.802 -11.924) 12.720 7.434 ( 4.046 -1.802 11.924) 12.720 ======================= Grid point 63 (34/74) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -1.694 1.694 -1.262) 2.707 0.823 ( 2.067 -2.067 2.162) 3.635 1.070 ( -6.202 6.202 -3.746) 9.537 1.162 ( -3.151 3.151 6.264) 7.687 1.576 ( 1.526 -1.526 -6.500) 6.849 1.664 ( 4.137 -4.137 5.810) 8.245 1.930 ( 0.682 -0.682 5.922) 6.000 1.935 ( 0.839 -0.839 -4.441) 4.596 2.067 ( -1.544 1.544 -13.538) 13.713 2.102 ( -0.105 0.105 15.242) 15.243 2.743 ( 2.304 -2.304 4.000) 5.159 2.759 ( 2.890 -2.890 -4.283) 5.920 2.829 ( -0.654 0.654 -24.168) 24.186 2.882 ( 1.638 -1.638 25.686) 25.790 3.515 ( -1.618 1.618 1.295) 2.629 3.529 ( -1.150 1.150 -1.576) 2.265 5.374 ( -0.166 0.166 5.321) 5.327 5.390 ( 0.483 -0.483 -5.503) 5.545 5.799 ( -0.458 0.458 0.355) 0.739 5.805 ( -0.296 0.296 0.196) 0.462 7.122 ( -2.184 2.184 -0.391) 3.113 7.147 ( -1.879 1.879 4.023) 4.821 7.358 ( -0.019 0.019 -15.076) 15.076 7.460 ( 3.762 -3.762 10.696) 11.946 ======================= Grid point 68 (35/74) ======================= q-point: (-0.27 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -0.000 -3.330 -2.514) 4.172 0.696 ( -0.000 -8.859 -1.383) 8.966 0.842 ( -0.000 0.889 -4.384) 4.473 0.876 ( -0.000 -1.891 -5.381) 5.703 1.632 ( -0.000 -2.655 -7.808) 8.247 1.664 ( -0.000 1.901 -17.093) 17.199 1.808 ( -0.000 0.837 -8.460) 8.502 1.834 ( -0.000 -1.524 -6.749) 6.919 2.063 ( 0.000 -0.687 6.610) 6.645 2.091 ( 0.000 -3.614 6.198) 7.175 2.424 ( -0.000 2.337 -30.459) 30.548 2.811 ( 0.000 1.561 0.271) 1.584 3.025 ( 0.000 1.993 5.835) 6.166 3.253 ( 0.000 -0.736 22.232) 22.245 3.392 ( -0.000 -1.716 -1.170) 2.077 3.420 ( -0.000 -3.719 -0.660) 3.777 5.266 ( -0.000 0.626 -6.866) 6.894 5.532 ( 0.000 1.429 4.626) 4.841 5.749 ( -0.000 -1.042 -0.834) 1.335 5.751 ( -0.000 -1.210 -0.663) 1.380 6.990 ( -0.000 -0.242 -2.548) 2.559 7.007 ( -0.000 -1.829 -1.526) 2.382 7.539 ( -0.000 6.159 -6.387) 8.873 7.638 ( 0.000 -0.114 13.216) 13.216 ======================= Grid point 69 (36/74) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 8.239 4.431) 9.355 0.631 ( 0.000 -0.302 10.783) 10.788 0.689 ( 0.000 1.665 11.560) 11.679 0.692 ( 0.000 0.403 3.934) 3.954 1.026 ( 0.000 13.374 7.056) 15.121 1.232 ( 0.000 10.096 20.809) 23.129 1.558 ( 0.000 13.210 3.444) 13.652 1.721 ( -0.000 -5.531 -2.175) 5.943 1.752 ( 0.000 15.725 2.862) 15.984 2.326 ( -0.000 -0.277 -3.740) 3.751 2.438 ( -0.000 3.619 -5.272) 6.395 2.836 ( -0.000 -2.726 -1.149) 2.958 3.174 ( -0.000 -1.149 -3.245) 3.442 3.360 ( 0.000 1.395 0.947) 1.686 3.513 ( -0.000 0.463 -1.304) 1.384 4.094 ( -0.000 1.648 -16.199) 16.282 4.904 ( 0.000 -0.161 9.990) 9.992 5.632 ( -0.000 -1.355 -3.338) 3.603 5.762 ( 0.000 0.749 0.873) 1.150 5.766 ( 0.000 1.214 -0.120) 1.220 6.452 ( 0.000 -4.190 19.123) 19.577 7.016 ( 0.000 3.185 0.752) 3.273 7.342 ( -0.000 -0.408 -2.082) 2.122 7.997 ( -0.000 -0.532 -4.870) 4.899 ======================= Grid point 70 (37/74) ======================= q-point: ( 0.23 -0.10 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 1.234 -1.224 5.200) 5.483 0.678 ( 0.844 -0.377 5.497) 5.574 0.704 ( 0.306 -0.148 16.300) 16.304 0.765 ( 2.331 6.318 2.539) 7.197 1.293 ( 1.740 7.594 6.660) 10.249 1.417 ( 0.721 -0.326 5.842) 5.896 1.607 ( -0.920 6.851 5.394) 8.768 1.750 ( 2.608 0.666 -1.364) 3.018 2.168 ( 2.296 14.672 -3.030) 15.157 2.330 ( 0.646 -0.211 -4.756) 4.804 2.502 ( 1.656 0.532 -3.932) 4.299 2.726 ( -3.866 -3.455 -0.365) 5.198 3.069 ( -6.270 0.055 -2.268) 6.668 3.423 ( 3.494 -1.196 0.819) 3.783 3.489 ( -0.059 -1.979 0.979) 2.209 4.133 ( -0.524 2.014 -15.734) 15.871 4.905 ( -0.748 0.919 9.828) 9.899 5.619 ( 0.450 -0.196 -3.565) 3.599 5.757 ( -0.834 0.046 1.440) 1.664 5.806 ( 1.271 0.530 -0.204) 1.392 6.408 ( -0.505 -0.167 13.555) 13.566 7.032 ( -4.296 3.550 1.226) 5.706 7.385 ( 3.782 -0.504 -3.254) 5.014 7.984 ( 0.069 -0.737 -4.554) 4.614 ======================= Grid point 73 (38/74) ======================= q-point: ( 0.23 -0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 1.252 -1.252 2.520) 3.080 0.681 ( 1.655 -1.655 5.405) 5.890 0.705 ( 0.159 -0.159 19.504) 19.505 0.880 ( -1.776 1.776 0.111) 2.514 1.345 ( 4.144 -4.144 1.647) 6.087 1.429 ( -2.470 2.470 12.293) 12.779 1.705 ( -2.035 2.035 -1.087) 3.077 1.796 ( -1.657 1.657 0.787) 2.472 2.335 ( 0.205 -0.205 -5.905) 5.912 2.370 ( -1.463 1.463 -10.174) 10.383 2.533 ( -1.783 1.783 1.833) 3.117 2.602 ( 0.561 -0.561 0.000) 0.793 2.991 ( -3.876 3.876 -1.778) 5.762 3.438 ( 1.234 -1.234 2.947) 3.425 3.467 ( 2.374 -2.374 -0.010) 3.358 4.148 ( -1.746 1.746 -15.418) 15.614 4.907 ( -1.352 1.352 9.838) 10.022 5.628 ( 0.338 -0.338 -3.252) 3.287 5.744 ( -0.421 0.421 1.564) 1.673 5.827 ( 0.654 -0.654 -0.367) 0.995 6.403 ( -0.571 0.571 11.642) 11.670 7.020 ( -3.912 3.912 1.675) 5.780 7.427 ( 2.263 -2.263 -3.692) 4.886 7.975 ( 0.462 -0.462 -4.327) 4.376 ======================= Grid point 76 (39/74) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -1.767 -0.338 -2.345) 2.955 0.801 ( 2.725 -0.231 0.929) 2.889 1.019 ( -1.053 3.578 -8.276) 9.077 1.272 ( 4.920 6.363 2.172) 8.331 1.481 ( -4.495 -2.827 -4.682) 7.080 1.697 ( 1.622 -1.682 0.131) 2.340 1.794 ( -0.136 0.011 -12.915) 12.916 1.881 ( 2.048 -1.303 4.652) 5.247 2.044 ( 0.262 -0.876 6.507) 6.570 2.343 ( 0.699 1.191 -4.997) 5.185 2.361 ( 1.189 0.277 -9.595) 9.673 2.640 ( -0.411 -3.245 -3.317) 4.658 2.814 ( -0.250 -3.596 4.503) 5.768 3.321 ( 1.739 -0.523 22.762) 22.834 3.506 ( 0.267 1.166 -1.191) 1.688 3.558 ( -0.742 1.289 0.273) 1.513 5.252 ( 0.263 -0.116 -7.404) 7.409 5.480 ( -0.370 0.320 4.561) 4.587 5.802 ( 0.046 0.147 -0.667) 0.684 5.807 ( 0.381 0.322 0.189) 0.534 7.029 ( -0.586 0.673 -14.762) 14.788 7.101 ( 1.094 0.104 -4.512) 4.644 7.276 ( -1.940 0.401 3.063) 3.648 7.643 ( 0.953 -0.926 12.065) 12.138 ======================= Grid point 81 (40/74) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 0.000 -7.945) 7.945 0.485 ( -0.000 0.000 -7.945) 7.945 0.754 ( -0.000 0.000 -4.964) 4.964 0.754 ( -0.000 0.000 -4.964) 4.964 1.236 ( -0.000 0.000 -22.877) 22.877 1.264 ( -0.000 0.000 -24.455) 24.455 1.683 ( -0.000 0.000 -6.423) 6.423 1.683 ( -0.000 0.000 -6.423) 6.423 1.860 ( -0.000 0.000 -28.473) 28.473 2.190 ( 0.000 -0.000 7.246) 7.246 2.190 ( 0.000 -0.000 7.246) 7.246 2.864 ( 0.000 -0.000 2.403) 2.403 3.155 ( 0.000 -0.000 4.301) 4.301 3.330 ( -0.000 0.000 -2.004) 2.004 3.330 ( -0.000 0.000 -2.004) 2.004 3.682 ( 0.000 -0.000 21.190) 21.190 5.116 ( -0.000 0.000 -9.193) 9.193 5.635 ( 0.000 -0.000 3.840) 3.840 5.727 ( -0.000 0.000 -0.145) 0.145 5.727 ( -0.000 0.000 -0.145) 0.145 6.961 ( -0.000 0.000 -1.055) 1.055 6.961 ( -0.000 0.000 -1.055) 1.055 7.526 ( -0.000 0.000 -3.898) 3.898 7.864 ( 0.000 -0.000 9.591) 9.591 ======================= Grid point 82 (41/74) ======================= q-point: ( 0.37 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 -2.381 3.572) 4.293 0.747 ( 0.000 1.254 4.535) 4.706 0.802 ( 0.000 2.279 3.473) 4.154 1.054 ( 0.000 4.201 11.648) 12.383 1.319 ( 0.000 0.006 5.703) 5.703 1.588 ( 0.000 0.459 7.435) 7.449 1.733 ( 0.000 3.347 1.731) 3.769 1.877 ( 0.000 3.086 21.266) 21.488 2.066 ( 0.000 9.690 -5.904) 11.347 2.215 ( -0.000 -0.163 -6.548) 6.550 2.407 ( -0.000 4.131 -3.888) 5.673 2.744 ( -0.000 -2.861 -1.493) 3.227 3.071 ( -0.000 -0.326 -5.295) 5.305 3.403 ( 0.000 -0.039 2.111) 2.111 3.503 ( -0.000 -1.245 0.475) 1.332 3.781 ( -0.000 3.252 -20.451) 20.708 5.098 ( 0.000 0.662 8.908) 8.932 5.543 ( -0.000 -0.632 -3.578) 3.633 5.787 ( 0.000 0.632 0.166) 0.653 5.791 ( 0.000 0.484 0.657) 0.816 6.727 ( 0.000 -2.275 16.451) 16.608 7.098 ( 0.000 2.886 0.112) 2.888 7.273 ( -0.000 -1.752 -2.471) 3.028 7.859 ( -0.000 0.153 -8.071) 8.072 ======================= Grid point 83 (42/74) ======================= q-point: ( 0.37 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.642 -2.380 2.057) 3.211 0.743 ( 3.242 -3.565 5.571) 7.366 0.886 ( -0.100 3.418 0.514) 3.458 1.122 ( 1.384 1.216 18.154) 18.247 1.254 ( 2.923 -7.194 0.894) 7.817 1.676 ( -0.212 5.925 5.950) 8.400 1.765 ( -2.984 1.786 1.108) 3.650 1.935 ( -0.137 2.087 15.351) 15.493 2.182 ( -1.027 3.119 -9.460) 10.014 2.212 ( -0.503 0.348 -6.617) 6.645 2.506 ( 1.856 2.562 -3.995) 5.096 2.653 ( -2.764 -1.901 1.467) 3.661 3.027 ( -4.545 2.373 -4.697) 6.953 3.423 ( 2.675 -1.351 1.844) 3.518 3.466 ( 0.963 -2.767 1.651) 3.363 3.839 ( -1.558 3.238 -19.787) 20.111 5.115 ( -0.678 1.278 8.773) 8.892 5.546 ( 0.412 0.113 -3.930) 3.953 5.783 ( -0.324 -0.156 1.114) 1.171 5.806 ( 0.682 -0.212 -0.120) 0.724 6.696 ( -0.365 -0.389 16.228) 16.237 7.111 ( -2.520 2.064 -0.081) 3.258 7.279 ( 2.920 -1.825 -4.787) 5.897 7.862 ( -0.344 0.446 -6.755) 6.778 ======================= Grid point 85 (43/74) ======================= q-point: (-0.13 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.276 0.276 -2.803) 2.830 0.742 ( 2.548 2.548 -1.408) 3.868 0.845 ( 1.376 1.376 -7.904) 8.140 1.062 ( 4.009 4.009 -12.096) 13.359 1.356 ( 3.859 3.859 -8.935) 10.470 1.585 ( -0.187 -0.187 -6.964) 6.969 1.737 ( -1.036 -1.036 2.720) 3.089 1.820 ( 1.787 1.787 -25.036) 25.163 1.943 ( 6.310 6.310 5.217) 10.337 2.206 ( -0.733 -0.733 7.140) 7.215 2.412 ( 3.571 3.571 5.036) 7.132 2.686 ( -3.925 -3.925 1.634) 5.786 2.930 ( -3.432 -3.432 3.408) 5.931 3.482 ( 1.313 1.313 0.186) 1.866 3.528 ( 0.832 0.832 -0.502) 1.280 3.738 ( 0.353 0.353 19.903) 19.909 5.088 ( -0.236 -0.236 -9.383) 9.389 5.563 ( -0.090 -0.090 3.449) 3.452 5.777 ( 0.092 0.092 -1.335) 1.342 5.800 ( 1.010 1.010 0.606) 1.552 6.743 ( -2.498 -2.498 -17.437) 17.791 6.995 ( 0.531 0.531 -3.757) 3.831 7.358 ( 0.868 0.868 3.944) 4.131 7.852 ( -0.212 -0.212 9.291) 9.296 ======================= Grid point 88 (44/74) ======================= q-point: (-0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 0.000 -1.959) 1.959 0.818 ( 0.000 0.000 0.763) 0.763 0.877 ( 0.000 0.000 -9.167) 9.167 1.133 ( -0.000 -0.000 -19.746) 19.746 1.499 ( 0.000 0.000 1.693) 1.693 1.580 ( 0.000 0.000 -7.291) 7.291 1.648 ( 0.000 0.000 -1.132) 1.132 1.897 ( 0.000 0.000 -18.391) 18.391 2.086 ( 0.000 0.000 12.991) 12.991 2.183 ( 0.000 0.000 8.223) 8.223 2.527 ( 0.000 0.000 -3.214) 3.214 2.547 ( -0.000 -0.000 6.478) 6.478 2.846 ( 0.000 0.000 3.179) 3.179 3.508 ( 0.000 0.000 0.197) 0.197 3.541 ( 0.000 0.000 -3.070) 3.070 3.741 ( 0.000 0.000 20.405) 20.405 5.083 ( 0.000 0.000 -9.651) 9.651 5.569 ( 0.000 0.000 3.952) 3.952 5.775 ( 0.000 0.000 -2.023) 2.023 5.823 ( 0.000 0.000 0.901) 0.901 6.691 ( 0.000 0.000 -17.256) 17.256 7.007 ( 0.000 0.000 -4.824) 4.824 7.385 ( 0.000 0.000 5.403) 5.403 7.847 ( 0.000 0.000 9.163) 9.163 ======================= Grid point 95 (45/74) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 -3.468 2.353) 4.191 0.787 ( 0.000 -5.773 4.274) 7.183 0.894 ( 0.000 3.204 -0.256) 3.214 1.119 ( -0.000 -2.819 -3.664) 4.623 1.492 ( 0.000 0.213 12.376) 12.377 1.801 ( 0.000 1.570 8.642) 8.783 1.805 ( 0.000 1.802 0.682) 1.927 2.028 ( -0.000 3.700 -7.394) 8.268 2.092 ( -0.000 0.960 -6.205) 6.279 2.336 ( -0.000 0.387 -10.822) 10.829 2.349 ( 0.000 0.106 23.094) 23.095 2.746 ( 0.000 0.660 4.780) 4.825 2.963 ( -0.000 1.132 -6.648) 6.744 3.407 ( -0.000 0.953 -12.869) 12.904 3.459 ( -0.000 1.853 -8.514) 8.713 3.471 ( -0.000 -2.218 0.040) 2.219 5.277 ( 0.000 1.339 7.118) 7.243 5.462 ( -0.000 0.193 -4.226) 4.230 5.793 ( -0.000 -0.331 -0.075) 0.339 5.799 ( -0.000 -0.459 -0.124) 0.476 7.004 ( 0.000 0.463 12.560) 12.569 7.108 ( -0.000 0.016 -2.296) 2.297 7.186 ( -0.000 -3.709 0.942) 3.827 7.726 ( -0.000 2.753 -7.917) 8.382 ======================= Grid point 96 (46/74) ======================= q-point: (-0.48 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 1.552 -1.552 1.653) 2.747 0.731 ( 5.498 -5.498 3.471) 8.515 0.934 ( -1.480 1.480 -0.828) 2.251 1.076 ( 4.606 -4.606 -2.248) 6.891 1.500 ( -1.128 1.128 13.439) 13.533 1.818 ( -1.340 1.340 1.035) 2.160 1.828 ( -0.792 0.792 3.963) 4.118 2.062 ( -2.894 2.894 -6.546) 7.720 2.106 ( -1.155 1.155 -6.035) 6.252 2.330 ( 0.688 -0.688 -3.482) 3.615 2.360 ( 0.665 -0.665 14.010) 14.041 2.748 ( -1.196 1.196 6.242) 6.467 2.968 ( -2.498 2.498 -7.053) 7.889 3.412 ( 0.153 -0.153 -5.289) 5.293 3.439 ( 1.885 -1.885 0.806) 2.785 3.496 ( -1.080 1.080 -16.828) 16.897 5.294 ( -0.880 0.880 7.124) 7.232 5.469 ( -0.203 0.203 -4.291) 4.301 5.786 ( 0.403 -0.403 -0.179) 0.597 5.792 ( 0.579 -0.579 -0.401) 0.911 7.013 ( -0.167 0.167 14.686) 14.688 7.109 ( 0.347 -0.347 -0.157) 0.515 7.141 ( 1.920 -1.920 -4.516) 5.269 7.758 ( -1.871 1.871 -6.430) 6.953 ======================= Grid point 103 (47/74) ======================= q-point: ( 0.52 -0.15 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -1.946 1.946 0.379) 2.777 0.773 ( 1.183 -1.183 2.523) 3.028 1.000 ( -2.643 2.643 7.611) 8.480 1.142 ( -6.856 6.856 -0.629) 9.717 1.561 ( 2.744 -2.744 6.621) 7.674 1.678 ( -0.141 0.141 -0.601) 0.633 1.802 ( 0.335 -0.335 11.910) 11.919 1.850 ( -0.669 0.669 -0.611) 1.126 2.050 ( 0.777 -0.777 -6.011) 6.110 2.289 ( -3.473 3.473 -8.585) 9.890 2.361 ( 0.531 -0.531 26.700) 26.710 2.679 ( 2.929 -2.929 1.543) 4.420 2.852 ( 3.220 -3.220 -4.508) 6.408 3.292 ( -0.934 0.934 -22.495) 22.534 3.490 ( -1.341 1.341 1.003) 2.145 3.554 ( -1.168 1.168 -0.972) 1.917 5.250 ( 0.051 -0.051 7.232) 7.233 5.488 ( 0.356 -0.356 -4.360) 4.389 5.794 ( -0.739 0.739 0.051) 1.046 5.797 ( -0.402 0.402 0.658) 0.870 7.037 ( -0.234 0.234 10.881) 10.886 7.071 ( -1.350 1.350 3.910) 4.351 7.318 ( 2.230 -2.230 1.438) 3.466 7.635 ( 0.096 -0.096 -12.753) 12.754 ======================= Grid point 106 (48/74) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 2.352 -0.000) 2.352 0.511 ( 0.000 10.280 -0.000) 10.280 0.618 ( -0.000 -0.614 0.000) 0.614 0.650 ( 0.000 0.008 -0.000) 0.008 0.922 ( 0.000 12.776 -0.000) 12.776 1.041 ( 0.000 20.824 -0.000) 20.824 1.521 ( 0.000 16.623 -0.000) 16.623 1.722 ( 0.000 16.463 -0.000) 16.463 1.761 ( -0.000 -8.339 0.000) 8.339 2.361 ( -0.000 -0.018 0.000) 0.018 2.495 ( 0.000 3.751 -0.000) 3.751 2.846 ( -0.000 -3.011 0.000) 3.011 3.208 ( -0.000 -1.244 0.000) 1.244 3.350 ( 0.000 1.331 -0.000) 1.331 3.533 ( -0.000 -1.875 0.000) 1.875 4.286 ( 0.000 1.348 -0.000) 1.348 4.774 ( 0.000 0.045 -0.000) 0.045 5.686 ( -0.000 -1.111 0.000) 1.111 5.741 ( 0.000 0.400 -0.000) 0.400 5.768 ( 0.000 1.162 -0.000) 1.162 6.216 ( 0.000 2.026 -0.000) 2.026 7.008 ( 0.000 3.238 -0.000) 3.238 7.367 ( 0.000 0.030 -0.000) 0.030 8.045 ( -0.000 -0.637 0.000) 0.637 ======================= Grid point 107 (49/74) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -0.000 -2.782 0.511) 2.829 0.696 ( -0.000 -6.973 1.184) 7.073 0.914 ( -0.000 1.411 -2.761) 3.101 0.968 ( -0.000 -3.234 -3.875) 5.047 1.677 ( 0.000 2.130 2.843) 3.552 1.847 ( 0.000 2.331 -1.362) 2.699 1.910 ( 0.000 -2.840 2.212) 3.599 1.985 ( -0.000 1.708 -4.058) 4.403 2.024 ( -0.000 0.378 -2.068) 2.103 2.066 ( -0.000 -1.350 -12.988) 13.058 2.796 ( 0.000 0.123 21.908) 21.909 2.865 ( -0.000 0.686 -3.970) 4.029 2.895 ( 0.000 2.202 5.695) 6.106 3.000 ( -0.000 2.254 -26.349) 26.445 3.419 ( -0.000 -1.674 -0.984) 1.941 3.428 ( -0.000 -2.254 -0.076) 2.255 5.381 ( -0.000 0.545 -5.101) 5.130 5.430 ( 0.000 1.105 5.822) 5.926 5.768 ( -0.000 -0.864 -0.931) 1.270 5.769 ( -0.000 -0.909 -1.050) 1.388 7.039 ( -0.000 -0.917 -2.749) 2.898 7.045 ( -0.000 -1.415 -2.405) 2.791 7.352 ( 0.000 -0.594 15.720) 15.731 7.664 ( -0.000 3.955 -6.209) 7.362 ======================= Grid point 109 (50/74) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.921 0.341 0.000) 0.982 0.613 ( 1.067 -0.919 0.000) 1.408 0.641 ( 0.168 -0.953 0.000) 0.967 0.740 ( 3.173 7.713 -0.000) 8.340 1.179 ( 0.421 9.308 -0.000) 9.318 1.389 ( 1.132 0.796 0.000) 1.384 1.564 ( -0.978 8.019 -0.000) 8.078 1.767 ( 3.787 -0.580 0.000) 3.831 2.193 ( 3.098 16.975 -0.000) 17.256 2.380 ( 1.554 -0.155 0.000) 1.561 2.553 ( 1.873 -0.373 0.000) 1.910 2.723 ( -4.414 -4.074 -0.000) 6.006 3.090 ( -6.606 -0.091 -0.000) 6.606 3.414 ( 3.145 -1.688 0.000) 3.570 3.479 ( -0.045 -2.194 0.000) 2.194 4.320 ( -0.048 1.295 -0.000) 1.296 4.776 ( -1.304 1.484 -0.000) 1.975 5.668 ( 0.164 -0.571 0.000) 0.594 5.735 ( -0.919 0.316 -0.000) 0.972 5.808 ( 1.521 0.396 0.000) 1.572 6.260 ( -0.053 1.836 -0.000) 1.837 7.019 ( -5.003 3.903 -0.000) 6.345 7.420 ( 4.060 -0.462 0.000) 4.086 8.029 ( 0.163 -0.992 0.000) 1.006 ======================= Grid point 110 (51/74) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.504 -0.504 0.000) 0.712 0.623 ( 0.963 -0.963 0.000) 1.362 0.624 ( 1.113 -1.113 0.000) 1.574 0.882 ( -1.724 1.724 -0.000) 2.439 1.286 ( -3.664 3.664 -0.000) 5.182 1.334 ( 3.778 -3.778 0.000) 5.343 1.717 ( -1.831 1.831 -0.000) 2.590 1.796 ( -1.006 1.006 -0.000) 1.422 2.399 ( 0.656 -0.656 0.000) 0.928 2.509 ( -3.705 3.705 -0.000) 5.240 2.515 ( -1.687 1.687 -0.000) 2.385 2.565 ( 3.202 -3.202 0.000) 4.529 3.007 ( -3.768 3.768 -0.000) 5.329 3.405 ( 0.662 -0.662 0.000) 0.936 3.467 ( 2.748 -2.748 0.000) 3.886 4.332 ( -1.017 1.017 -0.000) 1.439 4.779 ( -2.092 2.092 -0.000) 2.958 5.665 ( 0.268 -0.268 0.000) 0.378 5.727 ( -0.559 0.559 -0.000) 0.790 5.830 ( 0.868 -0.868 0.000) 1.227 6.280 ( -0.915 0.915 -0.000) 1.294 7.002 ( -4.594 4.594 -0.000) 6.497 7.465 ( 2.335 -2.335 0.000) 3.302 8.018 ( 0.711 -0.711 0.000) 1.005 ======================= Grid point 113 (52/74) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -2.394 -0.557 -1.785) 3.038 0.774 ( 2.394 -0.557 1.785) 3.038 1.170 ( -2.216 5.206 -6.923) 8.941 1.170 ( 2.216 5.206 6.923) 8.941 1.586 ( -2.596 -3.521 -6.850) 8.128 1.586 ( 2.596 -3.521 6.850) 8.128 1.924 ( 0.124 -0.797 -5.385) 5.445 1.924 ( -0.124 -0.797 5.385) 5.445 2.094 ( -0.898 0.687 -15.094) 15.136 2.094 ( 0.898 0.687 15.094) 15.136 2.720 ( 0.384 -2.714 -4.320) 5.116 2.720 ( -0.384 -2.714 4.320) 5.116 2.852 ( -1.304 -0.679 -24.689) 24.733 2.852 ( 1.304 -0.679 24.689) 24.733 3.537 ( 0.384 1.313 -1.630) 2.128 3.537 ( -0.384 1.313 1.630) 2.128 5.380 ( 0.370 0.070 -5.747) 5.759 5.380 ( -0.370 0.070 5.747) 5.759 5.806 ( 0.020 0.235 -0.048) 0.240 5.806 ( -0.020 0.235 0.048) 0.240 7.158 ( -0.881 2.628 -2.616) 3.811 7.158 ( 0.881 2.628 2.616) 3.811 7.387 ( -2.729 -2.298 -13.421) 13.887 7.387 ( 2.729 -2.298 13.421) 13.887 ======================= Grid point 121 (53/74) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 -1.337 6.480) 6.616 0.668 ( 0.000 -0.187 2.969) 2.975 0.701 ( 0.000 0.055 17.421) 17.422 0.736 ( 0.000 5.870 3.086) 6.631 1.272 ( 0.000 8.912 4.717) 10.083 1.410 ( 0.000 2.095 7.487) 7.775 1.633 ( 0.000 1.556 3.793) 4.100 1.706 ( 0.000 5.054 0.927) 5.138 2.144 ( 0.000 16.530 -2.030) 16.654 2.320 ( -0.000 -0.297 -3.868) 3.880 2.484 ( -0.000 0.598 -4.124) 4.167 2.770 ( -0.000 -3.600 -0.621) 3.653 3.155 ( -0.000 -0.438 -3.075) 3.106 3.368 ( 0.000 -0.720 1.363) 1.542 3.490 ( -0.000 -2.233 0.608) 2.315 4.138 ( -0.000 2.513 -15.464) 15.666 4.913 ( 0.000 1.133 9.470) 9.538 5.614 ( -0.000 -0.340 -3.713) 3.729 5.772 ( 0.000 0.278 1.268) 1.299 5.786 ( 0.000 0.509 0.010) 0.509 6.414 ( 0.000 -0.267 13.918) 13.921 7.093 ( 0.000 3.969 0.300) 3.980 7.331 ( -0.000 -0.767 -2.782) 2.886 7.983 ( -0.000 -0.820 -4.439) 4.514 ======================= Grid point 122 (54/74) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 0.000 -3.003) 3.003 0.590 ( -0.000 0.000 -3.003) 3.003 0.852 ( -0.000 0.000 -4.705) 4.705 0.852 ( -0.000 0.000 -4.705) 4.705 1.601 ( -0.000 0.000 -13.157) 13.157 1.685 ( -0.000 0.000 -19.219) 19.219 1.817 ( -0.000 0.000 -6.434) 6.434 1.817 ( -0.000 0.000 -6.434) 6.434 2.052 ( 0.000 -0.000 5.887) 5.887 2.052 ( 0.000 -0.000 5.887) 5.887 2.453 ( -0.000 0.000 -30.744) 30.744 2.829 ( 0.000 -0.000 0.361) 0.361 3.052 ( 0.000 -0.000 6.149) 6.149 3.248 ( 0.000 -0.000 22.902) 22.902 3.370 ( -0.000 0.000 -1.942) 1.942 3.370 ( -0.000 0.000 -1.942) 1.942 5.273 ( -0.000 0.000 -6.833) 6.833 5.549 ( 0.000 -0.000 4.970) 4.970 5.737 ( -0.000 0.000 -0.874) 0.874 5.737 ( -0.000 0.000 -0.874) 0.874 6.987 ( -0.000 0.000 -1.600) 1.600 6.987 ( -0.000 0.000 -1.600) 1.600 7.612 ( -0.000 0.000 -4.751) 4.751 7.637 ( 0.000 -0.000 13.385) 13.385 ======================= Grid point 124 (55/74) ======================= q-point: ( 0.31 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 1.385 -1.366 3.132) 3.687 0.647 ( 1.299 -2.302 3.768) 4.603 0.702 ( 0.103 -0.061 19.528) 19.529 0.881 ( 1.435 4.477 0.740) 4.759 1.263 ( 2.643 -7.972 -0.461) 8.411 1.471 ( -1.353 5.382 11.742) 12.987 1.742 ( -1.629 4.978 0.645) 5.277 1.811 ( 0.238 3.875 0.668) 3.939 2.325 ( 0.747 -0.075 -4.701) 4.761 2.367 ( 0.456 2.803 -8.287) 8.760 2.518 ( 1.728 2.567 1.056) 3.270 2.653 ( -3.063 -3.390 -0.011) 4.568 3.092 ( -5.172 2.221 -1.883) 5.936 3.389 ( 3.468 -1.775 1.408) 4.143 3.434 ( 0.458 -3.138 1.303) 3.428 4.182 ( -1.240 2.436 -14.668) 14.920 4.936 ( -1.169 1.879 9.005) 9.273 5.620 ( 0.342 0.207 -3.456) 3.479 5.758 ( -0.854 0.043 1.249) 1.514 5.807 ( 1.158 -0.434 0.047) 1.238 6.416 ( -0.505 0.675 11.374) 11.405 7.111 ( -4.497 3.878 0.086) 5.939 7.363 ( 3.573 -1.556 -3.391) 5.166 7.967 ( 0.284 -0.805 -3.808) 3.902 ======================= Grid point 127 (56/74) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 0.000 -2.106) 2.106 0.798 ( 0.000 0.000 1.283) 1.283 1.060 ( 0.000 0.000 -9.260) 9.260 1.390 ( -0.000 -0.000 7.387) 7.387 1.402 ( 0.000 0.000 -7.730) 7.730 1.677 ( 0.000 0.000 0.832) 0.832 1.793 ( 0.000 0.000 -14.023) 14.023 1.869 ( 0.000 0.000 5.172) 5.172 2.035 ( 0.000 0.000 6.743) 6.743 2.350 ( 0.000 0.000 -25.282) 25.282 2.370 ( -0.000 -0.000 11.543) 11.543 2.601 ( 0.000 0.000 -4.196) 4.196 2.773 ( 0.000 0.000 4.170) 4.170 3.316 ( 0.000 0.000 22.956) 22.956 3.518 ( 0.000 0.000 -1.298) 1.298 3.572 ( 0.000 0.000 -0.046) 0.046 5.251 ( 0.000 0.000 -7.511) 7.511 5.484 ( 0.000 0.000 4.740) 4.740 5.803 ( 0.000 0.000 -0.808) 0.808 5.810 ( 0.000 0.000 0.307) 0.307 7.035 ( 0.000 0.000 -17.329) 17.329 7.103 ( 0.000 0.000 -4.770) 4.770 7.282 ( 0.000 0.000 4.916) 4.916 7.632 ( 0.000 0.000 12.619) 12.619 ======================= Grid point 134 (57/74) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 -2.796 2.672) 3.867 0.702 ( 0.000 -3.974 4.183) 5.770 0.883 ( 0.000 3.934 1.214) 4.117 1.101 ( 0.000 0.581 14.525) 14.537 1.228 ( 0.000 -6.773 4.197) 7.968 1.678 ( 0.000 6.442 5.932) 8.758 1.798 ( 0.000 2.814 -0.049) 2.814 1.936 ( 0.000 1.934 17.069) 17.178 2.195 ( -0.000 3.097 -9.034) 9.550 2.216 ( -0.000 0.351 -5.947) 5.957 2.484 ( -0.000 2.740 -3.710) 4.612 2.683 ( -0.000 -2.745 1.125) 2.966 3.085 ( -0.000 1.669 -5.413) 5.664 3.387 ( 0.000 -1.261 2.724) 3.002 3.457 ( -0.000 -2.911 1.304) 3.190 3.856 ( -0.000 3.641 -19.761) 20.093 5.123 ( 0.000 1.523 8.559) 8.694 5.541 ( -0.000 0.355 -3.899) 3.915 5.791 ( 0.000 -0.190 0.218) 0.289 5.793 ( 0.000 -0.278 0.693) 0.746 6.701 ( 0.000 -0.509 16.058) 16.066 7.149 ( -0.000 1.971 -1.793) 2.665 7.236 ( -0.000 -1.760 -3.903) 4.281 7.866 ( -0.000 0.506 -6.260) 6.281 ======================= Grid point 137 (58/74) ======================= q-point: ( 0.46 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 1.517 -1.517 1.486) 2.610 0.658 ( 3.880 -3.880 3.709) 6.623 0.939 ( -1.494 1.494 0.261) 2.129 1.102 ( 5.403 -5.403 -0.554) 7.660 1.145 ( -0.279 0.279 21.292) 21.296 1.782 ( -2.902 2.902 5.165) 6.597 1.805 ( -2.569 2.569 -0.601) 3.682 1.955 ( -0.000 0.000 13.688) 13.688 2.219 ( -0.885 0.885 -7.284) 7.391 2.222 ( -0.515 0.515 -5.706) 5.752 2.520 ( 0.837 -0.837 -7.027) 7.126 2.636 ( -0.136 0.136 5.011) 5.014 3.092 ( -3.328 3.328 -5.150) 6.976 3.393 ( 1.750 -1.750 2.242) 3.340 3.407 ( 2.113 -2.113 2.162) 3.689 3.898 ( -2.160 2.160 -19.293) 19.534 5.142 ( -1.104 1.104 8.370) 8.515 5.550 ( -0.187 0.187 -4.032) 4.041 5.780 ( 0.055 -0.055 0.795) 0.799 5.795 ( 0.657 -0.657 0.064) 0.931 6.695 ( -0.160 0.160 15.743) 15.744 7.150 ( -1.716 1.716 -2.392) 3.407 7.237 ( 2.097 -2.097 -4.993) 5.807 7.872 ( -0.446 0.446 -5.101) 5.140 ======================= Grid point 147 (59/74) ======================= q-point: (-0.40 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 -2.464 1.916) 3.122 0.658 ( -0.000 -5.632 2.470) 6.150 0.948 ( 0.000 1.778 -0.756) 1.932 1.023 ( -0.000 -4.775 -1.758) 5.088 1.512 ( 0.000 1.056 14.344) 14.383 1.833 ( 0.000 1.204 2.513) 2.787 1.835 ( 0.000 1.018 0.386) 1.088 2.100 ( -0.000 2.911 -6.638) 7.248 2.117 ( -0.000 1.356 -5.354) 5.523 2.320 ( -0.000 -1.493 -11.579) 11.675 2.350 ( 0.000 -0.128 22.056) 22.057 2.762 ( 0.000 0.614 6.839) 6.867 2.999 ( -0.000 1.937 -7.661) 7.902 3.403 ( -0.000 -0.570 -0.290) 0.640 3.422 ( -0.000 -2.159 0.769) 2.292 3.509 ( -0.000 2.135 -21.638) 21.743 5.304 ( 0.000 1.093 7.040) 7.124 5.471 ( -0.000 0.491 -4.249) 4.277 5.782 ( -0.000 -0.555 -0.394) 0.681 5.784 ( -0.000 -0.719 -0.395) 0.820 7.015 ( 0.000 0.488 15.198) 15.206 7.102 ( -0.000 -0.407 -3.753) 3.775 7.122 ( -0.000 -2.255 -2.246) 3.183 7.779 ( -0.000 2.055 -5.538) 5.906 ======================= Grid point 160 (60/74) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 -0.000 0.277) 0.277 0.614 ( 0.000 -0.000 0.277) 0.277 0.929 ( -0.000 0.000 -2.969) 2.969 0.929 ( -0.000 0.000 -2.969) 2.969 1.709 ( 0.000 -0.000 2.567) 2.567 1.871 ( 0.000 -0.000 1.462) 1.462 1.871 ( 0.000 -0.000 1.462) 1.462 2.026 ( -0.000 0.000 -15.705) 15.705 2.030 ( -0.000 0.000 -4.244) 4.244 2.030 ( -0.000 0.000 -4.244) 4.244 2.795 ( 0.000 -0.000 23.214) 23.214 2.878 ( -0.000 0.000 -5.605) 5.605 2.918 ( 0.000 -0.000 7.415) 7.415 3.031 ( -0.000 0.000 -27.799) 27.799 3.399 ( -0.000 0.000 -0.825) 0.825 3.399 ( -0.000 0.000 -0.825) 0.825 5.388 ( -0.000 0.000 -5.051) 5.051 5.442 ( 0.000 -0.000 5.909) 5.909 5.758 ( -0.000 0.000 -1.136) 1.136 5.758 ( -0.000 0.000 -1.136) 1.136 7.028 ( -0.000 0.000 -2.761) 2.761 7.028 ( -0.000 0.000 -2.761) 2.761 7.347 ( 0.000 -0.000 16.026) 16.026 7.708 ( -0.000 0.000 -4.943) 4.943 ======================= Grid point 161 (61/74) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 0.475 -0.000) 0.475 0.600 ( -0.000 -1.033 0.000) 1.033 0.639 ( -0.000 -1.105 0.000) 1.105 0.701 ( 0.000 7.881 -0.000) 7.881 1.175 ( 0.000 10.711 -0.000) 10.711 1.370 ( 0.000 6.101 -0.000) 6.101 1.610 ( -0.000 -1.640 0.000) 1.640 1.697 ( 0.000 5.736 -0.000) 5.736 2.160 ( 0.000 18.907 -0.000) 18.907 2.359 ( -0.000 -0.215 0.000) 0.215 2.534 ( -0.000 -0.349 0.000) 0.349 2.771 ( -0.000 -4.057 0.000) 4.057 3.186 ( -0.000 -0.661 0.000) 0.661 3.354 ( -0.000 -1.053 0.000) 1.053 3.484 ( -0.000 -2.742 0.000) 2.742 4.319 ( 0.000 1.834 -0.000) 1.834 4.791 ( 0.000 1.690 -0.000) 1.690 5.666 ( -0.000 -0.641 0.000) 0.641 5.750 ( 0.000 0.411 -0.000) 0.411 5.786 ( 0.000 0.415 -0.000) 0.415 6.261 ( 0.000 2.116 -0.000) 2.116 7.089 ( 0.000 4.363 -0.000) 4.363 7.361 ( -0.000 -0.671 0.000) 0.671 8.027 ( -0.000 -1.111 0.000) 1.111 ======================= Grid point 162 (62/74) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.628 -0.085 0.000) 0.633 0.592 ( 1.345 -1.059 0.000) 1.712 0.611 ( 0.468 -1.815 0.000) 1.874 0.874 ( 1.956 4.992 -0.000) 5.362 1.269 ( 1.809 -8.582 0.000) 8.770 1.342 ( -1.733 6.103 -0.000) 6.344 1.738 ( -0.718 6.456 -0.000) 6.496 1.809 ( 0.077 3.457 -0.000) 3.457 2.375 ( 1.571 -0.300 0.000) 1.599 2.465 ( 1.364 8.533 -0.000) 8.641 2.503 ( 2.088 -3.987 0.000) 4.500 2.643 ( -3.985 -3.159 -0.000) 5.085 3.108 ( -5.342 1.806 -0.000) 5.639 3.375 ( 3.344 -1.809 0.000) 3.802 3.421 ( 0.508 -3.238 0.000) 3.278 4.352 ( -0.762 1.626 -0.000) 1.796 4.822 ( -1.689 2.585 -0.000) 3.088 5.661 ( 0.104 -0.054 0.000) 0.117 5.742 ( -0.889 0.394 -0.000) 0.972 5.805 ( 1.354 -0.585 0.000) 1.475 6.295 ( -0.519 1.466 -0.000) 1.555 7.110 ( -5.262 4.593 -0.000) 6.984 7.398 ( 3.795 -1.542 0.000) 4.096 8.005 ( 0.480 -1.219 0.000) 1.310 ======================= Grid point 167 (63/74) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 0.000 -1.799) 1.799 0.768 ( 0.000 0.000 1.799) 1.799 1.234 ( 0.000 0.000 -8.479) 8.479 1.234 ( 0.000 0.000 8.479) 8.479 1.541 ( 0.000 0.000 -8.168) 8.168 1.541 ( 0.000 0.000 8.168) 8.168 1.915 ( 0.000 0.000 -5.474) 5.474 1.915 ( 0.000 0.000 5.474) 5.474 2.102 ( 0.000 0.000 -15.564) 15.564 2.102 ( -0.000 -0.000 15.564) 15.564 2.687 ( 0.000 0.000 -4.531) 4.531 2.687 ( 0.000 0.000 4.531) 4.531 2.846 ( 0.000 0.000 -24.948) 24.948 2.846 ( 0.000 0.000 24.948) 24.948 3.552 ( 0.000 0.000 -1.764) 1.764 3.552 ( 0.000 0.000 1.764) 1.764 5.381 ( 0.000 0.000 -5.871) 5.871 5.381 ( 0.000 0.000 5.871) 5.871 5.809 ( 0.000 0.000 -0.020) 0.020 5.809 ( 0.000 0.000 0.020) 0.020 7.192 ( 0.000 0.000 -4.419) 4.419 7.192 ( 0.000 0.000 4.419) 4.419 7.357 ( 0.000 0.000 -15.391) 15.391 7.357 ( 0.000 0.000 15.391) 15.391 ======================= Grid point 176 (64/74) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 -1.433 3.593) 3.868 0.633 ( 0.000 -2.568 2.672) 3.706 0.701 ( 0.000 -0.000 19.813) 19.813 0.856 ( 0.000 5.101 1.205) 5.242 1.238 ( -0.000 -9.001 -1.289) 9.093 1.485 ( 0.000 6.249 11.313) 12.924 1.764 ( 0.000 6.754 2.444) 7.183 1.802 ( 0.000 4.050 -0.277) 4.059 2.315 ( -0.000 -0.220 -3.765) 3.771 2.363 ( -0.000 2.780 -7.501) 8.000 2.498 ( 0.000 2.571 0.871) 2.714 2.687 ( -0.000 -4.104 -0.290) 4.115 3.164 ( -0.000 1.360 -2.549) 2.889 3.336 ( 0.000 -1.926 2.115) 2.861 3.431 ( -0.000 -3.285 1.038) 3.445 4.195 ( -0.000 2.734 -14.369) 14.627 4.949 ( 0.000 2.104 8.650) 8.902 5.616 ( -0.000 0.426 -3.593) 3.618 5.774 ( 0.000 -0.092 1.135) 1.139 5.787 ( -0.000 -0.351 0.207) 0.408 6.421 ( 0.000 0.708 11.376) 11.398 7.176 ( 0.000 3.782 -0.897) 3.887 7.308 ( -0.000 -1.312 -3.011) 3.285 7.964 ( -0.000 -0.937 -3.576) 3.697 ======================= Grid point 177 (65/74) ======================= q-point: ( 0.40 -0.27 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 1.170 -1.170 1.451) 2.200 0.596 ( 2.079 -2.079 2.458) 3.833 0.702 ( -0.020 0.020 20.919) 20.919 0.944 ( -1.234 1.234 0.215) 1.758 1.106 ( 5.546 -5.546 -0.066) 7.843 1.559 ( -2.773 2.773 11.688) 12.329 1.824 ( -2.979 2.979 -0.907) 4.310 1.869 ( -1.317 1.317 0.171) 1.871 2.321 ( 0.369 -0.369 -4.069) 4.102 2.354 ( 1.563 -1.563 -5.791) 6.198 2.559 ( 0.742 -0.742 2.803) 2.993 2.611 ( -0.371 0.371 -2.442) 2.497 3.156 ( -3.536 3.536 -1.344) 5.178 3.350 ( 2.624 -2.624 1.842) 4.143 3.371 ( 1.846 -1.846 1.092) 2.830 4.227 ( -1.636 1.636 -13.736) 13.930 4.974 ( -1.532 1.532 8.237) 8.517 5.625 ( -0.215 0.215 -3.397) 3.411 5.761 ( -0.335 0.335 0.875) 0.995 5.791 ( 0.898 -0.898 0.292) 1.303 6.430 ( -0.561 0.561 10.533) 10.563 7.190 ( -3.480 3.480 -1.466) 5.135 7.322 ( 2.282 -2.282 -3.363) 4.661 7.952 ( 0.543 -0.543 -2.931) 3.030 ======================= Grid point 189 (66/74) ======================= q-point: ( 0.54 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -1.978 1.731) 2.629 0.609 ( -0.000 -4.193 2.301) 4.783 0.950 ( 0.000 2.322 0.292) 2.340 1.041 ( -0.000 -5.396 0.342) 5.406 1.151 ( 0.000 -0.292 20.806) 20.808 1.804 ( 0.000 4.916 3.230) 5.882 1.846 ( -0.000 1.675 -1.218) 2.071 1.950 ( 0.000 -0.424 15.378) 15.384 2.228 ( -0.000 0.617 -4.937) 4.975 2.228 ( -0.000 0.706 -6.375) 6.414 2.506 ( -0.000 -0.445 -7.128) 7.142 2.640 ( 0.000 -1.251 5.251) 5.398 3.136 ( -0.000 2.784 -5.790) 6.424 3.362 ( 0.000 -0.926 3.039) 3.177 3.391 ( 0.000 -3.026 2.103) 3.685 3.922 ( -0.000 2.392 -19.104) 19.253 5.155 ( 0.000 1.295 8.183) 8.284 5.552 ( -0.000 0.526 -4.038) 4.072 5.783 ( -0.000 -0.468 0.274) 0.542 5.783 ( 0.000 -0.492 0.459) 0.673 6.698 ( 0.000 0.083 15.570) 15.570 7.179 ( -0.000 0.891 -3.851) 3.953 7.203 ( -0.000 -1.275 -4.554) 4.729 7.877 ( -0.000 0.496 -4.392) 4.420 ======================= Grid point 202 (67/74) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 -0.000 1.730) 1.730 0.591 ( 0.000 -0.000 1.730) 1.730 0.966 ( -0.000 0.000 -0.999) 0.999 0.966 ( -0.000 0.000 -0.999) 0.999 1.524 ( 0.000 -0.000 15.215) 15.215 1.846 ( 0.000 -0.000 0.136) 0.136 1.846 ( 0.000 -0.000 0.136) 0.136 2.135 ( -0.000 0.000 -5.518) 5.518 2.135 ( -0.000 0.000 -5.518) 5.518 2.298 ( -0.000 0.000 -12.006) 12.006 2.347 ( 0.000 -0.000 22.251) 22.251 2.768 ( 0.000 -0.000 7.663) 7.663 3.024 ( -0.000 0.000 -8.276) 8.276 3.396 ( 0.000 -0.000 1.246) 1.246 3.396 ( 0.000 -0.000 1.246) 1.246 3.533 ( -0.000 0.000 -23.478) 23.478 5.316 ( 0.000 -0.000 6.964) 6.964 5.477 ( -0.000 0.000 -4.236) 4.236 5.776 ( -0.000 0.000 -0.514) 0.514 5.776 ( -0.000 0.000 -0.514) 0.514 7.021 ( 0.000 -0.000 16.975) 16.975 7.097 ( -0.000 0.000 -4.263) 4.263 7.097 ( -0.000 0.000 -4.263) 4.263 7.802 ( -0.000 0.000 -4.570) 4.570 ======================= Grid point 216 (68/74) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 0.156 -0.000) 0.156 0.576 ( -0.000 -1.214 0.000) 1.214 0.606 ( -0.000 -1.980 0.000) 1.980 0.844 ( 0.000 5.719 -0.000) 5.719 1.254 ( -0.000 -10.070 0.000) 10.070 1.360 ( 0.000 6.888 -0.000) 6.888 1.747 ( 0.000 8.135 -0.000) 8.135 1.805 ( 0.000 4.519 -0.000) 4.519 2.353 ( -0.000 -0.323 0.000) 0.323 2.451 ( 0.000 8.480 -0.000) 8.480 2.483 ( -0.000 -4.142 0.000) 4.142 2.683 ( -0.000 -3.785 0.000) 3.785 3.187 ( 0.000 0.863 -0.000) 0.863 3.314 ( -0.000 -2.337 0.000) 2.337 3.421 ( -0.000 -3.198 0.000) 3.198 4.360 ( 0.000 1.931 -0.000) 1.931 4.841 ( 0.000 2.758 -0.000) 2.758 5.660 ( 0.000 0.083 -0.000) 0.083 5.757 ( 0.000 0.293 -0.000) 0.293 5.784 ( -0.000 -0.466 0.000) 0.466 6.301 ( 0.000 1.653 -0.000) 1.653 7.185 ( 0.000 4.516 -0.000) 4.516 7.340 ( -0.000 -1.272 0.000) 1.272 8.000 ( -0.000 -1.425 0.000) 1.425 ======================= Grid point 219 (69/74) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.094 -0.094 0.000) 0.133 0.570 ( 1.204 -1.204 0.000) 1.703 0.573 ( 1.216 -1.216 0.000) 1.720 0.943 ( -1.216 1.216 -0.000) 1.720 1.107 ( 5.516 -5.516 0.000) 7.801 1.436 ( -2.852 2.852 -0.000) 4.034 1.833 ( -3.065 3.065 -0.000) 4.334 1.870 ( -1.729 1.729 -0.000) 2.446 2.365 ( 0.834 -0.834 0.000) 1.179 2.418 ( 3.171 -3.171 0.000) 4.484 2.531 ( 1.084 -1.084 0.000) 1.533 2.630 ( -1.532 1.532 -0.000) 2.167 3.163 ( -3.250 3.250 -0.000) 4.597 3.331 ( 3.115 -3.115 0.000) 4.406 3.364 ( 1.331 -1.331 0.000) 1.883 4.382 ( -1.138 1.138 -0.000) 1.610 4.872 ( -1.962 1.962 -0.000) 2.774 5.664 ( -0.196 0.196 -0.000) 0.277 5.752 ( -0.513 0.513 -0.000) 0.726 5.787 ( 0.991 -0.991 0.000) 1.401 6.319 ( -0.793 0.793 -0.000) 1.122 7.204 ( -4.203 4.203 -0.000) 5.944 7.357 ( 2.371 -2.371 0.000) 3.353 7.982 ( 0.901 -0.901 0.000) 1.275 ======================= Grid point 231 (70/74) ======================= q-point: ( 0.48 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 -0.929 1.272) 1.575 0.575 ( -0.000 -2.584 1.188) 2.844 0.702 ( 0.000 0.083 21.578) 21.579 0.943 ( 0.000 2.982 0.330) 3.000 1.056 ( -0.000 -7.142 -0.245) 7.146 1.588 ( 0.000 3.283 11.723) 12.174 1.866 ( 0.000 2.965 -0.307) 2.981 1.870 ( 0.000 2.327 -1.035) 2.547 2.312 ( -0.000 -0.002 -3.328) 3.328 2.340 ( -0.000 -2.253 -4.627) 5.146 2.541 ( 0.000 -0.269 2.618) 2.632 2.622 ( -0.000 -1.383 -2.689) 3.024 3.211 ( 0.000 2.929 -1.721) 3.397 3.301 ( 0.000 -1.197 2.698) 2.952 3.358 ( -0.000 -3.602 0.850) 3.701 4.245 ( -0.000 1.766 -13.373) 13.489 4.992 ( 0.000 1.678 7.942) 8.117 5.627 ( -0.000 0.524 -3.410) 3.450 5.771 ( 0.000 -0.175 0.698) 0.719 5.775 ( 0.000 -0.573 0.390) 0.693 6.436 ( 0.000 0.577 10.341) 10.357 7.243 ( -0.000 2.385 -2.416) 3.395 7.281 ( -0.000 -1.089 -3.120) 3.305 7.946 ( -0.000 -0.673 -2.519) 2.607 ======================= Grid point 244 (71/74) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 -0.000 1.312) 1.312 0.559 ( 0.000 -0.000 1.312) 1.312 0.975 ( -0.000 0.000 -0.088) 0.088 0.975 ( -0.000 0.000 -0.088) 0.088 1.152 ( 0.000 -0.000 21.957) 21.957 1.864 ( -0.000 0.000 -1.625) 1.625 1.864 ( -0.000 0.000 -1.625) 1.625 1.937 ( 0.000 -0.000 19.205) 19.205 2.235 ( -0.000 0.000 -4.652) 4.652 2.235 ( -0.000 0.000 -4.652) 4.652 2.495 ( -0.000 0.000 -8.056) 8.056 2.627 ( 0.000 -0.000 6.482) 6.482 3.174 ( -0.000 0.000 -6.610) 6.610 3.352 ( 0.000 -0.000 3.089) 3.089 3.352 ( 0.000 -0.000 3.089) 3.089 3.948 ( -0.000 0.000 -18.833) 18.833 5.169 ( 0.000 -0.000 8.016) 8.016 5.558 ( -0.000 0.000 -4.065) 4.065 5.777 ( 0.000 -0.000 0.294) 0.294 5.777 ( 0.000 -0.000 0.294) 0.294 6.699 ( 0.000 -0.000 15.391) 15.391 7.188 ( -0.000 0.000 -4.738) 4.738 7.188 ( -0.000 0.000 -4.738) 4.738 7.883 ( -0.000 0.000 -3.591) 3.591 ======================= Grid point 275 (72/74) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 0.261 -0.000) 0.261 0.553 ( -0.000 -0.937 0.000) 0.937 0.563 ( -0.000 -1.815 0.000) 1.815 0.939 ( 0.000 3.295 -0.000) 3.295 1.059 ( -0.000 -7.452 0.000) 7.452 1.465 ( 0.000 3.190 -0.000) 3.190 1.871 ( 0.000 3.710 -0.000) 3.710 1.881 ( 0.000 2.586 -0.000) 2.586 2.347 ( -0.000 -0.230 0.000) 0.230 2.390 ( -0.000 -3.938 0.000) 3.938 2.512 ( -0.000 -1.355 0.000) 1.355 2.648 ( 0.000 0.227 -0.000) 0.227 3.221 ( 0.000 2.128 -0.000) 2.128 3.272 ( -0.000 -1.411 0.000) 1.411 3.354 ( -0.000 -3.073 0.000) 3.073 4.395 ( 0.000 1.254 -0.000) 1.254 4.894 ( 0.000 2.063 -0.000) 2.063 5.666 ( 0.000 0.360 -0.000) 0.360 5.762 ( 0.000 0.137 -0.000) 0.137 5.771 ( -0.000 -0.649 0.000) 0.649 6.328 ( 0.000 0.881 -0.000) 0.881 7.267 ( 0.000 3.056 -0.000) 3.056 7.314 ( -0.000 -1.067 0.000) 1.067 7.972 ( -0.000 -1.127 0.000) 1.127 ======================= Grid point 289 (73/74) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.000 0.314) 0.314 0.544 ( 0.000 -0.000 0.314) 0.314 0.703 ( 0.000 -0.000 22.334) 22.334 0.975 ( 0.000 -0.000 0.009) 0.009 0.975 ( 0.000 -0.000 0.009) 0.009 1.622 ( 0.000 -0.000 12.082) 12.082 1.896 ( -0.000 0.000 -1.313) 1.313 1.896 ( -0.000 0.000 -1.313) 1.313 2.313 ( -0.000 0.000 -3.033) 3.033 2.313 ( -0.000 0.000 -3.033) 3.033 2.525 ( 0.000 -0.000 3.765) 3.765 2.613 ( -0.000 0.000 -4.026) 4.026 3.273 ( -0.000 0.000 -3.470) 3.470 3.289 ( 0.000 -0.000 2.866) 2.866 3.289 ( 0.000 -0.000 2.866) 2.866 4.264 ( -0.000 0.000 -12.974) 12.974 5.011 ( 0.000 -0.000 7.680) 7.680 5.633 ( -0.000 0.000 -3.348) 3.348 5.768 ( 0.000 -0.000 0.462) 0.462 5.768 ( 0.000 -0.000 0.462) 0.462 6.443 ( 0.000 -0.000 10.083) 10.083 7.269 ( -0.000 0.000 -3.155) 3.155 7.269 ( -0.000 0.000 -3.155) 3.155 7.939 ( -0.000 0.000 -1.999) 1.999 ======================= Grid point 333 (74/74) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 0.000 -0.000) 0.000 0.542 ( -0.000 -0.000 0.000) 0.000 0.542 ( 0.000 0.000 -0.000) 0.000 0.975 ( 0.000 0.000 -0.000) 0.000 0.975 ( 0.000 0.000 -0.000) 0.000 1.498 ( 0.000 0.000 -0.000) 0.000 1.909 ( 0.000 0.000 -0.000) 0.000 1.909 ( 0.000 0.000 -0.000) 0.000 2.344 ( 0.000 0.000 -0.000) 0.000 2.344 ( 0.000 0.000 -0.000) 0.000 2.487 ( 0.000 0.000 -0.000) 0.000 2.652 ( -0.000 -0.000 0.000) 0.000 3.258 ( 0.000 -0.000 0.000) 0.000 3.258 ( 0.000 0.000 -0.000) 0.000 3.308 ( 0.000 0.000 -0.000) 0.000 4.409 ( 0.000 0.000 -0.000) 0.000 4.917 ( 0.000 0.000 -0.000) 0.000 5.671 ( 0.000 0.000 -0.000) 0.000 5.763 ( 0.000 0.000 -0.000) 0.000 5.763 ( 0.000 0.000 -0.000) 0.000 6.337 ( 0.000 0.000 -0.000) 0.000 7.301 ( 0.000 0.000 -0.000) 0.000 7.301 ( 0.000 0.000 -0.000) 0.000 7.959 ( 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 3/13824 10.0 14.589 14.589 34.754 -0.000 0.000 0.000 3/13824 20.0 5.041 5.041 13.742 -0.000 0.000 0.000 3/13824 30.0 3.020 3.020 9.458 -0.000 0.000 0.000 3/13824 40.0 2.183 2.183 7.945 -0.000 0.000 0.000 3/13824 50.0 1.724 1.724 7.090 -0.000 0.000 0.000 3/13824 60.0 1.431 1.431 6.455 -0.000 0.000 0.000 3/13824 70.0 1.228 1.228 5.930 -0.000 0.000 0.000 3/13824 80.0 1.077 1.077 5.479 -0.000 0.000 0.000 3/13824 90.0 0.960 0.960 5.085 -0.000 0.000 0.000 3/13824 100.0 0.867 0.867 4.738 -0.000 0.000 0.000 3/13824 110.0 0.791 0.791 4.431 -0.000 0.000 0.000 3/13824 120.0 0.728 0.728 4.158 -0.000 0.000 0.000 3/13824 130.0 0.674 0.674 3.914 -0.000 0.000 0.000 3/13824 140.0 0.628 0.628 3.694 -0.000 0.000 0.000 3/13824 150.0 0.587 0.587 3.496 -0.000 0.000 0.000 3/13824 160.0 0.552 0.552 3.317 -0.000 0.000 0.000 3/13824 170.0 0.520 0.520 3.155 -0.000 0.000 0.000 3/13824 180.0 0.492 0.492 3.007 -0.000 0.000 0.000 3/13824 190.0 0.467 0.467 2.871 -0.000 0.000 0.000 3/13824 200.0 0.444 0.444 2.747 -0.000 0.000 0.000 3/13824 210.0 0.424 0.424 2.632 -0.000 0.000 0.000 3/13824 220.0 0.405 0.405 2.526 -0.000 0.000 0.000 3/13824 230.0 0.388 0.388 2.428 -0.000 0.000 0.000 3/13824 240.0 0.372 0.372 2.338 -0.000 0.000 0.000 3/13824 250.0 0.358 0.358 2.253 -0.000 0.000 0.000 3/13824 260.0 0.344 0.344 2.174 -0.000 0.000 0.000 3/13824 270.0 0.332 0.332 2.101 -0.000 0.000 0.000 3/13824 280.0 0.320 0.320 2.032 -0.000 0.000 0.000 3/13824 290.0 0.309 0.309 1.967 -0.000 0.000 0.000 3/13824 300.0 0.299 0.299 1.907 -0.000 0.000 0.000 3/13824 310.0 0.290 0.290 1.850 -0.000 0.000 0.000 3/13824 320.0 0.281 0.281 1.796 -0.000 0.000 0.000 3/13824 330.0 0.272 0.272 1.745 -0.000 0.000 0.000 3/13824 340.0 0.264 0.264 1.697 -0.000 0.000 0.000 3/13824 350.0 0.257 0.257 1.651 -0.000 0.000 0.000 3/13824 360.0 0.250 0.250 1.608 -0.000 0.000 0.000 3/13824 370.0 0.243 0.243 1.567 -0.000 0.000 0.000 3/13824 380.0 0.237 0.237 1.528 -0.000 0.000 0.000 3/13824 390.0 0.231 0.231 1.491 -0.000 0.000 0.000 3/13824 400.0 0.225 0.225 1.455 -0.000 0.000 0.000 3/13824 410.0 0.220 0.220 1.421 -0.000 0.000 0.000 3/13824 420.0 0.215 0.215 1.389 -0.000 0.000 0.000 3/13824 430.0 0.210 0.210 1.358 -0.000 0.000 0.000 3/13824 440.0 0.205 0.205 1.329 -0.000 0.000 0.000 3/13824 450.0 0.201 0.201 1.300 -0.000 0.000 0.000 3/13824 460.0 0.196 0.196 1.273 -0.000 0.000 0.000 3/13824 470.0 0.192 0.192 1.247 -0.000 0.000 0.000 3/13824 480.0 0.188 0.188 1.222 -0.000 0.000 0.000 3/13824 490.0 0.184 0.184 1.198 -0.000 0.000 0.000 3/13824 500.0 0.181 0.181 1.175 -0.000 0.000 0.000 3/13824 510.0 0.177 0.177 1.153 -0.000 0.000 0.000 3/13824 520.0 0.174 0.174 1.131 -0.000 0.000 0.000 3/13824 530.0 0.171 0.171 1.111 -0.000 0.000 0.000 3/13824 540.0 0.167 0.167 1.091 -0.000 0.000 0.000 3/13824 550.0 0.164 0.164 1.072 -0.000 0.000 0.000 3/13824 560.0 0.162 0.162 1.053 -0.000 0.000 0.000 3/13824 570.0 0.159 0.159 1.035 -0.000 0.000 0.000 3/13824 580.0 0.156 0.156 1.018 -0.000 0.000 0.000 3/13824 590.0 0.153 0.153 1.001 -0.000 0.000 0.000 3/13824 600.0 0.151 0.151 0.985 -0.000 0.000 0.000 3/13824 610.0 0.148 0.148 0.969 -0.000 0.000 0.000 3/13824 620.0 0.146 0.146 0.954 -0.000 0.000 0.000 3/13824 630.0 0.144 0.144 0.939 -0.000 0.000 0.000 3/13824 640.0 0.141 0.141 0.925 -0.000 0.000 0.000 3/13824 650.0 0.139 0.139 0.911 -0.000 0.000 0.000 3/13824 660.0 0.137 0.137 0.897 -0.000 0.000 0.000 3/13824 670.0 0.135 0.135 0.884 -0.000 0.000 0.000 3/13824 680.0 0.133 0.133 0.872 -0.000 0.000 0.000 3/13824 690.0 0.131 0.131 0.859 -0.000 0.000 0.000 3/13824 700.0 0.129 0.129 0.847 -0.000 0.000 0.000 3/13824 710.0 0.128 0.128 0.836 -0.000 0.000 0.000 3/13824 720.0 0.126 0.126 0.824 -0.000 0.000 0.000 3/13824 730.0 0.124 0.124 0.813 -0.000 0.000 0.000 3/13824 740.0 0.122 0.122 0.803 -0.000 0.000 0.000 3/13824 750.0 0.121 0.121 0.792 -0.000 0.000 0.000 3/13824 760.0 0.119 0.119 0.782 -0.000 0.000 0.000 3/13824 770.0 0.118 0.118 0.772 -0.000 0.000 0.000 3/13824 780.0 0.116 0.116 0.762 -0.000 0.000 0.000 3/13824 790.0 0.115 0.115 0.753 -0.000 0.000 0.000 3/13824 800.0 0.113 0.113 0.743 -0.000 0.000 0.000 3/13824 810.0 0.112 0.112 0.734 -0.000 0.000 0.000 3/13824 820.0 0.111 0.111 0.726 -0.000 0.000 0.000 3/13824 830.0 0.109 0.109 0.717 -0.000 0.000 0.000 3/13824 840.0 0.108 0.108 0.709 -0.000 0.000 0.000 3/13824 850.0 0.107 0.107 0.701 -0.000 0.000 0.000 3/13824 860.0 0.105 0.105 0.693 -0.000 0.000 0.000 3/13824 870.0 0.104 0.104 0.685 -0.000 0.000 0.000 3/13824 880.0 0.103 0.103 0.677 -0.000 0.000 0.000 3/13824 890.0 0.102 0.102 0.670 -0.000 0.000 0.000 3/13824 900.0 0.101 0.101 0.662 -0.000 0.000 0.000 3/13824 910.0 0.100 0.100 0.655 -0.000 0.000 0.000 3/13824 920.0 0.099 0.099 0.648 -0.000 0.000 0.000 3/13824 930.0 0.098 0.098 0.641 -0.000 0.000 0.000 3/13824 940.0 0.097 0.097 0.634 -0.000 0.000 0.000 3/13824 950.0 0.096 0.096 0.628 -0.000 0.000 0.000 3/13824 960.0 0.095 0.095 0.621 -0.000 0.000 0.000 3/13824 970.0 0.094 0.094 0.615 -0.000 0.000 0.000 3/13824 980.0 0.093 0.093 0.609 -0.000 0.000 0.000 3/13824 990.0 0.092 0.092 0.603 -0.000 0.000 0.000 3/13824 1000.0 0.091 0.091 0.597 -0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m2648.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|