----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:04]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.380096860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380096860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.221687500000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *3 S 0.50000000000000 0.00000000000000 0.17530465988385 32.065 4 S 0.00000000000000 0.50000000000000 0.82469534011615 32.065 *5 Rb 0.50000000000000 0.00000000000000 0.66004265065420 85.468 6 Rb 0.00000000000000 0.50000000000000 0.33995734934580 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.380096860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380096860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.221687500000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 *3 S 0.50000000000000 0.00000000000000 0.17530465988385 32.065 > 3 4 S 0.00000000000000 0.50000000000000 0.82469534011615 32.065 > 4 *5 Rb 0.50000000000000 0.00000000000000 0.66004265065420 85.468 > 5 6 Rb 0.00000000000000 0.50000000000000 0.33995734934580 85.468 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.140290580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.140290580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.443375000000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 S 0.16666666666667 0.00000000000000 0.08765232994193 32.065 > 3 38 S 0.50000000000000 0.00000000000000 0.08765232994193 32.065 > 3 39 S 0.83333333333333 0.00000000000000 0.08765232994193 32.065 > 3 40 S 0.16666666666667 0.33333333333333 0.08765232994193 32.065 > 3 41 S 0.50000000000000 0.33333333333333 0.08765232994193 32.065 > 3 42 S 0.83333333333333 0.33333333333333 0.08765232994193 32.065 > 3 43 S 0.16666666666667 0.66666666666667 0.08765232994193 32.065 > 3 44 S 0.50000000000000 0.66666666666667 0.08765232994193 32.065 > 3 45 S 0.83333333333333 0.66666666666667 0.08765232994193 32.065 > 3 46 S 0.16666666666667 0.00000000000000 0.58765232994193 32.065 > 3 47 S 0.50000000000000 0.00000000000000 0.58765232994193 32.065 > 3 48 S 0.83333333333333 0.00000000000000 0.58765232994193 32.065 > 3 49 S 0.16666666666667 0.33333333333333 0.58765232994193 32.065 > 3 50 S 0.50000000000000 0.33333333333333 0.58765232994193 32.065 > 3 51 S 0.83333333333333 0.33333333333333 0.58765232994193 32.065 > 3 52 S 0.16666666666667 0.66666666666667 0.58765232994193 32.065 > 3 53 S 0.50000000000000 0.66666666666667 0.58765232994193 32.065 > 3 54 S 0.83333333333333 0.66666666666667 0.58765232994193 32.065 > 3 55 S 0.00000000000000 0.16666666666667 0.41234767005807 32.065 > 4 56 S 0.33333333333333 0.16666666666667 0.41234767005807 32.065 > 4 57 S 0.66666666666667 0.16666666666667 0.41234767005807 32.065 > 4 58 S 0.00000000000000 0.50000000000000 0.41234767005807 32.065 > 4 59 S 0.33333333333333 0.50000000000000 0.41234767005807 32.065 > 4 60 S 0.66666666666667 0.50000000000000 0.41234767005807 32.065 > 4 61 S 0.00000000000000 0.83333333333333 0.41234767005807 32.065 > 4 62 S 0.33333333333333 0.83333333333333 0.41234767005807 32.065 > 4 63 S 0.66666666666667 0.83333333333333 0.41234767005807 32.065 > 4 64 S 0.00000000000000 0.16666666666667 0.91234767005807 32.065 > 4 65 S 0.33333333333333 0.16666666666667 0.91234767005807 32.065 > 4 66 S 0.66666666666667 0.16666666666667 0.91234767005807 32.065 > 4 67 S 0.00000000000000 0.50000000000000 0.91234767005807 32.065 > 4 68 S 0.33333333333333 0.50000000000000 0.91234767005807 32.065 > 4 69 S 0.66666666666667 0.50000000000000 0.91234767005807 32.065 > 4 70 S 0.00000000000000 0.83333333333333 0.91234767005807 32.065 > 4 71 S 0.33333333333333 0.83333333333333 0.91234767005807 32.065 > 4 72 S 0.66666666666667 0.83333333333333 0.91234767005807 32.065 > 4 *73 Rb 0.16666666666667 0.00000000000000 0.33002132532710 85.468 > 5 74 Rb 0.50000000000000 0.00000000000000 0.33002132532710 85.468 > 5 75 Rb 0.83333333333333 0.00000000000000 0.33002132532710 85.468 > 5 76 Rb 0.16666666666667 0.33333333333333 0.33002132532710 85.468 > 5 77 Rb 0.50000000000000 0.33333333333333 0.33002132532710 85.468 > 5 78 Rb 0.83333333333333 0.33333333333333 0.33002132532710 85.468 > 5 79 Rb 0.16666666666667 0.66666666666667 0.33002132532710 85.468 > 5 80 Rb 0.50000000000000 0.66666666666667 0.33002132532710 85.468 > 5 81 Rb 0.83333333333333 0.66666666666667 0.33002132532710 85.468 > 5 82 Rb 0.16666666666667 0.00000000000000 0.83002132532710 85.468 > 5 83 Rb 0.50000000000000 0.00000000000000 0.83002132532710 85.468 > 5 84 Rb 0.83333333333333 0.00000000000000 0.83002132532710 85.468 > 5 85 Rb 0.16666666666667 0.33333333333333 0.83002132532710 85.468 > 5 86 Rb 0.50000000000000 0.33333333333333 0.83002132532710 85.468 > 5 87 Rb 0.83333333333333 0.33333333333333 0.83002132532710 85.468 > 5 88 Rb 0.16666666666667 0.66666666666667 0.83002132532710 85.468 > 5 89 Rb 0.50000000000000 0.66666666666667 0.83002132532710 85.468 > 5 90 Rb 0.83333333333333 0.66666666666667 0.83002132532710 85.468 > 5 91 Rb 0.00000000000000 0.16666666666667 0.16997867467290 85.468 > 6 92 Rb 0.33333333333333 0.16666666666667 0.16997867467290 85.468 > 6 93 Rb 0.66666666666667 0.16666666666667 0.16997867467290 85.468 > 6 94 Rb 0.00000000000000 0.50000000000000 0.16997867467290 85.468 > 6 95 Rb 0.33333333333333 0.50000000000000 0.16997867467290 85.468 > 6 96 Rb 0.66666666666667 0.50000000000000 0.16997867467290 85.468 > 6 97 Rb 0.00000000000000 0.83333333333333 0.16997867467290 85.468 > 6 98 Rb 0.33333333333333 0.83333333333333 0.16997867467290 85.468 > 6 99 Rb 0.66666666666667 0.83333333333333 0.16997867467290 85.468 > 6 100 Rb 0.00000000000000 0.16666666666667 0.66997867467290 85.468 > 6 101 Rb 0.33333333333333 0.16666666666667 0.66997867467290 85.468 > 6 102 Rb 0.66666666666667 0.16666666666667 0.66997867467290 85.468 > 6 103 Rb 0.00000000000000 0.50000000000000 0.66997867467290 85.468 > 6 104 Rb 0.33333333333333 0.50000000000000 0.66997867467290 85.468 > 6 105 Rb 0.66666666666667 0.50000000000000 0.66997867467290 85.468 > 6 106 Rb 0.00000000000000 0.83333333333333 0.66997867467290 85.468 > 6 107 Rb 0.33333333333333 0.83333333333333 0.66997867467290 85.468 > 6 108 Rb 0.66666666666667 0.83333333333333 0.66997867467290 85.468 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9804757 0.0000000 0.0000000 0.0000000 3.9804757 0.0000000 0.0000000 0.0000000 3.8172904 -------------------------- Born effective charges -------------------------- 1 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 2 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 3 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 4 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 5 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 6 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.150 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 23:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:08]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.380096860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380096860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.221687500000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 S 0.50000000000000 0.00000000000000 0.17530465988385 32.065 4 S 0.00000000000000 0.50000000000000 0.82469534011615 32.065 5 Rb 0.50000000000000 0.00000000000000 0.66004265065420 85.468 6 Rb 0.00000000000000 0.50000000000000 0.33995734934580 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.140290580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.140290580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.443375000000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 S 0.16666666666667 0.00000000000000 0.08765232994193 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.08765232994193 32.065 > 37 39 S 0.83333333333333 0.00000000000000 0.08765232994193 32.065 > 37 40 S 0.16666666666667 0.33333333333333 0.08765232994193 32.065 > 37 41 S 0.50000000000000 0.33333333333333 0.08765232994193 32.065 > 37 42 S 0.83333333333333 0.33333333333333 0.08765232994193 32.065 > 37 43 S 0.16666666666667 0.66666666666667 0.08765232994193 32.065 > 37 44 S 0.50000000000000 0.66666666666667 0.08765232994193 32.065 > 37 45 S 0.83333333333333 0.66666666666667 0.08765232994193 32.065 > 37 46 S 0.16666666666667 0.00000000000000 0.58765232994193 32.065 > 37 47 S 0.50000000000000 0.00000000000000 0.58765232994193 32.065 > 37 48 S 0.83333333333333 0.00000000000000 0.58765232994193 32.065 > 37 49 S 0.16666666666667 0.33333333333333 0.58765232994193 32.065 > 37 50 S 0.50000000000000 0.33333333333333 0.58765232994193 32.065 > 37 51 S 0.83333333333333 0.33333333333333 0.58765232994193 32.065 > 37 52 S 0.16666666666667 0.66666666666667 0.58765232994193 32.065 > 37 53 S 0.50000000000000 0.66666666666667 0.58765232994193 32.065 > 37 54 S 0.83333333333333 0.66666666666667 0.58765232994193 32.065 > 37 55 S 0.00000000000000 0.16666666666667 0.41234767005807 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.41234767005807 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.41234767005807 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.41234767005807 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.41234767005807 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.41234767005807 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.41234767005807 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.41234767005807 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.41234767005807 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.91234767005807 32.065 > 55 65 S 0.33333333333333 0.16666666666667 0.91234767005807 32.065 > 55 66 S 0.66666666666667 0.16666666666667 0.91234767005807 32.065 > 55 67 S 0.00000000000000 0.50000000000000 0.91234767005807 32.065 > 55 68 S 0.33333333333333 0.50000000000000 0.91234767005807 32.065 > 55 69 S 0.66666666666667 0.50000000000000 0.91234767005807 32.065 > 55 70 S 0.00000000000000 0.83333333333333 0.91234767005807 32.065 > 55 71 S 0.33333333333333 0.83333333333333 0.91234767005807 32.065 > 55 72 S 0.66666666666667 0.83333333333333 0.91234767005807 32.065 > 55 73 Rb 0.16666666666667 0.00000000000000 0.33002132532710 85.468 > 73 74 Rb 0.50000000000000 0.00000000000000 0.33002132532710 85.468 > 73 75 Rb 0.83333333333333 0.00000000000000 0.33002132532710 85.468 > 73 76 Rb 0.16666666666667 0.33333333333333 0.33002132532710 85.468 > 73 77 Rb 0.50000000000000 0.33333333333333 0.33002132532710 85.468 > 73 78 Rb 0.83333333333333 0.33333333333333 0.33002132532710 85.468 > 73 79 Rb 0.16666666666667 0.66666666666667 0.33002132532710 85.468 > 73 80 Rb 0.50000000000000 0.66666666666667 0.33002132532710 85.468 > 73 81 Rb 0.83333333333333 0.66666666666667 0.33002132532710 85.468 > 73 82 Rb 0.16666666666667 0.00000000000000 0.83002132532710 85.468 > 73 83 Rb 0.50000000000000 0.00000000000000 0.83002132532710 85.468 > 73 84 Rb 0.83333333333333 0.00000000000000 0.83002132532710 85.468 > 73 85 Rb 0.16666666666667 0.33333333333333 0.83002132532710 85.468 > 73 86 Rb 0.50000000000000 0.33333333333333 0.83002132532710 85.468 > 73 87 Rb 0.83333333333333 0.33333333333333 0.83002132532710 85.468 > 73 88 Rb 0.16666666666667 0.66666666666667 0.83002132532710 85.468 > 73 89 Rb 0.50000000000000 0.66666666666667 0.83002132532710 85.468 > 73 90 Rb 0.83333333333333 0.66666666666667 0.83002132532710 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.16997867467290 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.16997867467290 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.16997867467290 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.16997867467290 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.16997867467290 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.16997867467290 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.16997867467290 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.16997867467290 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.16997867467290 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.66997867467290 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.66997867467290 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.66997867467290 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.66997867467290 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.66997867467290 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.66997867467290 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.66997867467290 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.66997867467290 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.66997867467290 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9804757 0.0000000 0.0000000 0.0000000 3.9804757 0.0000000 0.0000000 0.0000000 3.8172904 -------------------------- Born effective charges -------------------------- 1 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 2 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 3 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 4 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 5 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 6 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, 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: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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 23:00:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:13]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.380096860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380096860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.221687500000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 S 0.50000000000000 0.00000000000000 0.17530465988385 32.065 4 S 0.00000000000000 0.50000000000000 0.82469534011615 32.065 5 Rb 0.50000000000000 0.00000000000000 0.66004265065420 85.468 6 Rb 0.00000000000000 0.50000000000000 0.33995734934580 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.140290580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.140290580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.443375000000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 S 0.16666666666667 0.00000000000000 0.08765232994193 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.08765232994193 32.065 > 37 39 S 0.83333333333333 0.00000000000000 0.08765232994193 32.065 > 37 40 S 0.16666666666667 0.33333333333333 0.08765232994193 32.065 > 37 41 S 0.50000000000000 0.33333333333333 0.08765232994193 32.065 > 37 42 S 0.83333333333333 0.33333333333333 0.08765232994193 32.065 > 37 43 S 0.16666666666667 0.66666666666667 0.08765232994193 32.065 > 37 44 S 0.50000000000000 0.66666666666667 0.08765232994193 32.065 > 37 45 S 0.83333333333333 0.66666666666667 0.08765232994193 32.065 > 37 46 S 0.16666666666667 0.00000000000000 0.58765232994193 32.065 > 37 47 S 0.50000000000000 0.00000000000000 0.58765232994193 32.065 > 37 48 S 0.83333333333333 0.00000000000000 0.58765232994193 32.065 > 37 49 S 0.16666666666667 0.33333333333333 0.58765232994193 32.065 > 37 50 S 0.50000000000000 0.33333333333333 0.58765232994193 32.065 > 37 51 S 0.83333333333333 0.33333333333333 0.58765232994193 32.065 > 37 52 S 0.16666666666667 0.66666666666667 0.58765232994193 32.065 > 37 53 S 0.50000000000000 0.66666666666667 0.58765232994193 32.065 > 37 54 S 0.83333333333333 0.66666666666667 0.58765232994193 32.065 > 37 55 S 0.00000000000000 0.16666666666667 0.41234767005807 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.41234767005807 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.41234767005807 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.41234767005807 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.41234767005807 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.41234767005807 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.41234767005807 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.41234767005807 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.41234767005807 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.91234767005807 32.065 > 55 65 S 0.33333333333333 0.16666666666667 0.91234767005807 32.065 > 55 66 S 0.66666666666667 0.16666666666667 0.91234767005807 32.065 > 55 67 S 0.00000000000000 0.50000000000000 0.91234767005807 32.065 > 55 68 S 0.33333333333333 0.50000000000000 0.91234767005807 32.065 > 55 69 S 0.66666666666667 0.50000000000000 0.91234767005807 32.065 > 55 70 S 0.00000000000000 0.83333333333333 0.91234767005807 32.065 > 55 71 S 0.33333333333333 0.83333333333333 0.91234767005807 32.065 > 55 72 S 0.66666666666667 0.83333333333333 0.91234767005807 32.065 > 55 73 Rb 0.16666666666667 0.00000000000000 0.33002132532710 85.468 > 73 74 Rb 0.50000000000000 0.00000000000000 0.33002132532710 85.468 > 73 75 Rb 0.83333333333333 0.00000000000000 0.33002132532710 85.468 > 73 76 Rb 0.16666666666667 0.33333333333333 0.33002132532710 85.468 > 73 77 Rb 0.50000000000000 0.33333333333333 0.33002132532710 85.468 > 73 78 Rb 0.83333333333333 0.33333333333333 0.33002132532710 85.468 > 73 79 Rb 0.16666666666667 0.66666666666667 0.33002132532710 85.468 > 73 80 Rb 0.50000000000000 0.66666666666667 0.33002132532710 85.468 > 73 81 Rb 0.83333333333333 0.66666666666667 0.33002132532710 85.468 > 73 82 Rb 0.16666666666667 0.00000000000000 0.83002132532710 85.468 > 73 83 Rb 0.50000000000000 0.00000000000000 0.83002132532710 85.468 > 73 84 Rb 0.83333333333333 0.00000000000000 0.83002132532710 85.468 > 73 85 Rb 0.16666666666667 0.33333333333333 0.83002132532710 85.468 > 73 86 Rb 0.50000000000000 0.33333333333333 0.83002132532710 85.468 > 73 87 Rb 0.83333333333333 0.33333333333333 0.83002132532710 85.468 > 73 88 Rb 0.16666666666667 0.66666666666667 0.83002132532710 85.468 > 73 89 Rb 0.50000000000000 0.66666666666667 0.83002132532710 85.468 > 73 90 Rb 0.83333333333333 0.66666666666667 0.83002132532710 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.16997867467290 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.16997867467290 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.16997867467290 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.16997867467290 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.16997867467290 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.16997867467290 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.16997867467290 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.16997867467290 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.16997867467290 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.66997867467290 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.66997867467290 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.66997867467290 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.66997867467290 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.66997867467290 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.66997867467290 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.66997867467290 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.66997867467290 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.66997867467290 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9804757 0.0000000 0.0000000 0.0000000 3.9804757 0.0000000 0.0000000 0.0000000 3.8172904 -------------------------- Born effective charges -------------------------- 1 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 2 Li 1.0454419 0.0000000 0.0000000 0.0000000 1.0454419 0.0000000 0.0000000 0.0000000 0.6700073 3 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 4 S -2.1615472 0.0000000 0.0000000 0.0000000 -2.1615472 0.0000000 0.0000000 0.0000000 -1.8565378 5 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 6 Rb 1.1161053 0.0000000 0.0000000 0.0000000 1.1161053 0.0000000 0.0000000 0.0000000 1.1865305 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 11 11 7 ] 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: 0.80, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 -0.000 -0.000) 0.000 2.246 ( 0.000 -0.000 0.000) 0.000 2.679 ( -0.000 0.000 0.000) 0.000 3.696 ( -0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 5.494 ( -0.000 0.000 0.000) 0.000 5.494 ( 0.000 -0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 8.603 ( -0.000 0.000 -0.000) 0.000 8.603 ( -0.000 0.000 0.000) 0.000 9.359 ( -0.000 -0.000 0.000) 0.000 9.878 ( 0.000 -0.000 0.000) 0.000 9.878 ( 0.000 0.000 -0.000) 0.000 11.707 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 23.171 0.000 0.000) 23.171 0.623 ( 29.080 0.000 0.000) 29.080 0.857 ( 39.917 0.000 0.000) 39.917 2.235 ( -1.039 0.000 0.000) 1.039 2.253 ( 0.708 0.000 0.000) 0.708 2.614 ( -5.787 0.000 0.000) 5.787 3.716 ( 1.880 0.000 0.000) 1.880 3.827 ( 2.893 0.000 0.000) 2.893 4.447 ( 9.137 0.000 0.000) 9.137 5.465 ( -2.782 0.000 0.000) 2.782 5.600 ( 9.810 0.000 0.000) 9.810 5.867 ( -4.096 0.000 0.000) 4.096 8.631 ( 2.635 0.000 0.000) 2.635 9.362 ( 0.315 0.000 0.000) 0.315 9.856 ( -2.171 0.000 0.000) 2.171 9.873 ( -0.658 0.000 0.000) 0.658 10.944 ( -3.150 0.000 0.000) 3.150 11.615 ( -8.567 0.000 0.000) 8.567 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 26.784 0.000 0.000) 26.784 1.188 ( 24.955 0.000 0.000) 24.955 1.626 ( 33.407 0.000 0.000) 33.407 2.206 ( -1.567 0.000 0.000) 1.567 2.273 ( 1.051 0.000 0.000) 1.051 2.466 ( -7.814 0.000 0.000) 7.814 3.771 ( 3.343 0.000 0.000) 3.343 3.919 ( 6.054 0.000 0.000) 6.054 4.697 ( 13.764 0.000 0.000) 13.764 5.379 ( -5.480 0.000 0.000) 5.480 5.755 ( -5.848 0.000 0.000) 5.848 5.870 ( 15.204 0.000 0.000) 15.204 8.711 ( 5.050 0.000 0.000) 5.050 9.370 ( 0.347 0.000 0.000) 0.347 9.789 ( -4.263 0.000 0.000) 4.263 9.841 ( -2.655 0.000 0.000) 2.655 10.850 ( -5.796 0.000 0.000) 5.796 11.373 ( -14.084 0.000 0.000) 14.084 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 26.697 0.000 0.000) 26.697 1.645 ( 18.865 0.000 0.000) 18.865 2.181 ( -0.332 0.000 0.000) 0.332 2.197 ( 16.510 0.000 0.000) 16.510 2.292 ( 0.722 0.000 0.000) 0.722 2.332 ( -0.144 0.000 0.000) 0.144 3.853 ( 4.610 0.000 0.000) 4.610 4.079 ( 9.310 0.000 0.000) 9.310 4.920 ( 3.882 0.000 0.000) 3.882 5.239 ( -8.013 0.000 0.000) 8.013 5.707 ( 4.497 0.000 0.000) 4.497 6.190 ( 14.676 0.000 0.000) 14.676 8.838 ( 7.029 0.000 0.000) 7.029 9.375 ( 0.203 0.000 0.000) 0.203 9.680 ( -6.163 0.000 0.000) 6.163 9.756 ( -5.590 0.000 0.000) 5.590 10.714 ( -6.918 0.000 0.000) 6.918 11.063 ( -14.995 0.000 0.000) 14.995 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 12.311 0.000 0.000) 12.311 1.971 ( 10.376 0.000 0.000) 10.376 2.166 ( -4.702 0.000 0.000) 4.702 2.271 ( 12.807 0.000 0.000) 12.807 2.296 ( -0.526 0.000 0.000) 0.526 2.605 ( 11.704 0.000 0.000) 11.704 3.971 ( 7.102 0.000 0.000) 7.102 4.300 ( 11.804 0.000 0.000) 11.804 4.799 ( -13.146 0.000 0.000) 13.146 5.048 ( -10.266 0.000 0.000) 10.266 5.973 ( 17.992 0.000 0.000) 17.992 6.439 ( 8.363 0.000 0.000) 8.363 8.999 ( 8.374 0.000 0.000) 8.374 9.382 ( 0.586 0.000 0.000) 0.586 9.536 ( -7.706 0.000 0.000) 7.706 9.620 ( -6.985 0.000 0.000) 6.985 10.582 ( -5.231 0.000 0.000) 5.231 10.778 ( -11.975 0.000 0.000) 11.975 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 1.493 0.000 0.000) 1.493 2.090 ( -2.658 0.000 0.000) 2.658 2.164 ( 6.814 0.000 0.000) 6.814 2.262 ( -2.939 0.000 0.000) 2.939 2.590 ( 12.771 0.000 0.000) 12.771 2.727 ( -0.202 0.000 0.000) 0.202 4.168 ( 12.279 0.000 0.000) 12.279 4.474 ( -16.453 0.000 0.000) 16.453 4.558 ( 12.689 0.000 0.000) 12.689 4.816 ( -11.987 0.000 0.000) 11.987 6.326 ( 14.005 0.000 0.000) 14.005 6.504 ( -2.615 0.000 0.000) 2.615 9.180 ( 8.942 0.000 0.000) 8.942 9.364 ( -8.691 0.000 0.000) 8.691 9.410 ( 2.359 0.000 0.000) 2.359 9.488 ( -5.280 0.000 0.000) 5.280 10.520 ( -0.247 0.000 0.000) 0.247 10.584 ( -6.390 0.000 0.000) 6.390 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 16.740 16.740 0.000) 23.674 0.706 ( 15.996 15.996 0.000) 22.622 1.290 ( 28.719 28.719 0.000) 40.614 2.180 ( -2.618 -2.618 0.000) 3.702 2.314 ( 3.117 3.117 0.000) 4.409 2.561 ( -4.793 -4.793 0.000) 6.779 3.727 ( 1.148 1.148 0.000) 1.624 3.867 ( 3.528 3.528 0.000) 4.989 4.556 ( 8.831 8.831 0.000) 12.489 5.566 ( 3.448 3.448 0.000) 4.876 5.577 ( 3.620 3.620 0.000) 5.120 5.827 ( -3.754 -3.754 0.000) 5.309 8.484 ( -4.702 -4.702 0.000) 6.650 9.418 ( 1.994 1.994 0.000) 2.820 9.742 ( -6.578 -6.578 0.000) 9.302 9.954 ( 3.309 3.309 0.000) 4.680 10.996 ( 1.096 1.096 0.000) 1.550 11.530 ( -7.873 -7.873 0.000) 11.134 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 23.935 10.125 0.000) 25.989 1.147 ( 22.977 1.012 0.000) 22.999 1.884 ( 26.942 19.255 0.000) 33.115 2.135 ( -1.690 -3.606 0.000) 3.982 2.369 ( 2.157 5.914 0.000) 6.295 2.436 ( -6.680 -2.748 0.000) 7.223 3.767 ( 2.687 -0.206 0.000) 2.695 3.971 ( 6.558 4.692 0.000) 8.064 4.776 ( 11.389 6.678 0.000) 13.203 5.486 ( -5.473 9.827 0.000) 11.248 5.729 ( -4.769 -2.353 0.000) 5.318 5.840 ( 15.124 -2.812 0.000) 15.383 8.486 ( 3.574 -14.070 0.000) 14.517 9.438 ( 0.427 3.148 0.000) 3.177 9.590 ( -8.046 -11.437 0.000) 13.984 9.994 ( 0.320 6.916 0.000) 6.924 10.963 ( -3.728 7.976 0.000) 8.804 11.310 ( -12.615 -5.709 0.000) 13.847 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 18.847 -3.165 0.000) 19.111 1.594 ( 24.452 5.396 0.000) 25.040 2.113 ( -0.291 -3.628 0.000) 3.640 2.271 ( -2.205 1.608 0.000) 2.729 2.398 ( 15.345 9.495 0.000) 18.045 2.404 ( 1.324 7.555 0.000) 7.670 3.841 ( 4.585 -0.813 0.000) 4.657 4.140 ( 9.622 5.554 0.000) 11.110 4.938 ( 1.164 1.437 0.000) 1.849 5.345 ( -8.132 9.665 0.000) 12.631 5.712 ( 5.982 0.747 0.000) 6.028 6.159 ( 14.566 -2.976 0.000) 14.866 8.594 ( 6.279 -16.945 0.000) 18.071 9.410 ( -9.223 -15.439 0.000) 17.984 9.447 ( 0.652 3.096 0.000) 3.164 9.959 ( -3.876 8.720 0.000) 9.543 10.861 ( -5.601 12.067 0.000) 13.303 11.041 ( -12.480 -1.688 0.000) 12.594 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 12.275 -3.982 0.000) 12.904 1.985 ( 8.626 1.288 0.000) 8.722 2.167 ( 7.364 -3.912 0.000) 8.339 2.179 ( -3.752 0.811 0.000) 3.838 2.449 ( 4.781 8.476 0.000) 9.731 2.683 ( 9.256 6.575 0.000) 11.354 3.964 ( 7.585 -0.228 0.000) 7.588 4.364 ( 11.605 5.813 0.000) 12.979 4.799 ( -12.364 0.037 0.000) 12.364 5.150 ( -10.522 9.244 0.000) 14.006 5.980 ( 17.028 0.756 0.000) 17.044 6.406 ( 8.388 -3.034 0.000) 8.920 8.732 ( 6.816 -18.304 0.000) 19.532 9.215 ( -9.342 -18.139 0.000) 20.404 9.474 ( 2.178 3.444 0.000) 4.075 9.839 ( -7.301 8.061 0.000) 10.876 10.748 ( -4.859 14.253 0.000) 15.059 10.819 ( -8.521 4.340 0.000) 9.563 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 1.101 -0.350 0.000) 1.156 2.061 ( 0.810 -2.443 0.000) 2.573 2.169 ( 4.042 0.548 0.000) 4.079 2.243 ( -1.365 -1.380 0.000) 1.941 2.641 ( 10.334 4.350 0.000) 11.212 2.768 ( -1.134 3.543 0.000) 3.721 4.169 ( 12.280 0.481 0.000) 12.290 4.453 ( -12.717 -0.447 0.000) 12.725 4.662 ( 9.995 8.228 0.000) 12.946 4.912 ( -12.218 8.658 0.000) 14.975 6.311 ( 13.076 -1.298 0.000) 13.140 6.475 ( -2.218 -2.609 0.000) 3.424 8.875 ( 7.038 -19.369 0.000) 20.608 9.031 ( -8.177 -19.441 0.000) 21.091 9.547 ( 4.965 4.491 0.000) 6.695 9.679 ( -7.489 6.122 0.000) 9.673 10.678 ( -1.532 13.973 0.000) 14.057 10.695 ( -3.363 10.436 0.000) 10.964 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 11.975 11.975 0.000) 16.936 1.372 ( 17.337 17.337 0.000) 24.519 2.079 ( -1.812 -1.812 0.000) 2.562 2.283 ( 14.168 14.168 0.000) 20.036 2.375 ( 0.672 0.672 0.000) 0.950 2.483 ( 4.699 4.699 0.000) 6.646 3.776 ( 1.499 1.499 0.000) 2.120 4.103 ( 7.850 7.850 0.000) 11.102 4.922 ( 5.907 5.907 0.000) 8.354 5.683 ( -0.862 -0.862 0.000) 1.220 5.737 ( 3.210 3.210 0.000) 4.540 5.769 ( 6.101 6.101 0.000) 8.628 8.296 ( -3.838 -3.838 0.000) 5.428 9.342 ( -12.378 -12.378 0.000) 17.505 9.467 ( 0.089 0.089 0.000) 0.125 10.091 ( 1.956 1.956 0.000) 2.767 11.090 ( 3.665 3.665 0.000) 5.183 11.161 ( -7.858 -7.858 0.000) 11.113 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 14.292 2.691 0.000) 14.543 1.755 ( 18.196 9.646 0.000) 20.595 2.059 ( -0.018 -1.474 0.000) 1.474 2.260 ( -3.919 -1.403 0.000) 4.163 2.559 ( 2.805 6.912 0.000) 7.459 2.648 ( 12.881 12.138 0.000) 17.699 3.840 ( 4.854 1.265 0.000) 5.016 4.294 ( 10.452 8.978 0.000) 13.779 4.955 ( -3.557 -0.418 0.000) 3.582 5.600 ( -8.643 13.642 0.000) 16.149 5.755 ( 8.657 3.837 0.000) 9.469 6.073 ( 14.509 -4.897 0.000) 15.313 8.297 ( 2.912 -10.363 0.000) 10.765 9.083 ( -12.299 -15.715 0.000) 19.956 9.463 ( 0.021 -0.984 0.000) 0.984 10.060 ( -5.052 0.517 0.000) 5.079 11.021 ( -4.928 0.444 0.000) 4.948 11.118 ( -0.604 11.155 0.000) 11.171 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 10.902 -1.849 0.000) 11.058 2.016 ( 3.479 1.403 0.000) 3.751 2.127 ( 8.310 0.159 0.000) 8.311 2.195 ( -2.100 0.784 0.000) 2.242 2.621 ( 4.032 7.621 0.000) 8.621 2.832 ( 4.795 6.937 0.000) 8.432 3.982 ( 8.869 2.436 0.000) 9.198 4.521 ( 10.018 8.770 0.000) 13.314 4.804 ( -8.648 0.533 0.000) 8.664 5.392 ( -11.301 12.901 0.000) 17.150 6.011 ( 14.345 2.433 0.000) 14.550 6.323 ( 8.756 -4.602 0.000) 9.891 8.383 ( 4.925 -14.149 0.000) 14.982 8.840 ( -10.872 -17.487 0.000) 20.592 9.481 ( 2.003 -2.009 0.000) 2.837 9.901 ( -9.437 -1.824 0.000) 9.611 10.964 ( -0.823 9.202 0.000) 9.239 11.081 ( -2.647 15.979 0.000) 16.197 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 4.035 -2.392 0.000) 4.690 2.038 ( 0.028 -0.427 0.000) 0.428 2.188 ( 1.686 1.328 0.000) 2.146 2.224 ( 0.124 -0.265 0.000) 0.293 2.743 ( 6.886 5.012 0.000) 8.517 2.852 ( -2.645 4.034 0.000) 4.823 4.205 ( 12.312 3.237 0.000) 12.730 4.472 ( -12.304 2.218 0.000) 12.502 4.864 ( 12.381 10.564 0.000) 16.276 5.137 ( -13.105 11.942 0.000) 17.730 6.284 ( 10.547 -1.022 0.000) 10.597 6.408 ( -0.941 -3.446 0.000) 3.572 8.495 ( 5.974 -16.424 0.000) 17.477 8.641 ( -8.273 -17.626 0.000) 19.471 9.556 ( 5.371 -2.643 0.000) 5.986 9.705 ( -8.735 -2.741 0.000) 9.155 10.974 ( 1.588 15.057 0.000) 15.141 11.022 ( -2.787 17.363 0.000) 17.585 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 7.087 7.087 0.000) 10.022 1.963 ( 8.983 8.983 0.000) 12.703 2.053 ( 1.358 1.358 0.000) 1.921 2.230 ( -1.287 -1.287 0.000) 1.821 2.677 ( 4.425 4.425 0.000) 6.259 2.857 ( 7.422 7.422 0.000) 10.496 3.911 ( 5.753 5.753 0.000) 8.137 4.504 ( 11.106 11.106 0.000) 15.706 4.905 ( -4.440 -4.440 0.000) 6.279 5.785 ( -1.207 -1.207 0.000) 1.707 5.883 ( 8.482 8.482 0.000) 11.995 6.044 ( 6.720 6.720 0.000) 9.503 8.168 ( -2.622 -2.622 0.000) 3.708 8.770 ( -14.233 -14.233 0.000) 20.129 9.433 ( -1.425 -1.425 0.000) 2.015 9.982 ( -7.313 -7.313 0.000) 10.342 11.071 ( 4.098 4.098 0.000) 5.796 11.296 ( 5.892 5.892 0.000) 8.333 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 7.346 1.423 0.000) 7.482 2.035 ( 0.478 0.470 0.000) 0.670 2.167 ( 6.079 3.108 0.000) 6.827 2.214 ( -0.191 1.111 0.000) 1.127 2.753 ( 3.408 5.054 0.000) 6.096 2.946 ( 1.244 3.656 0.000) 3.862 4.077 ( 9.944 6.698 0.000) 11.989 4.703 ( 0.730 7.508 0.000) 7.543 4.825 ( 4.150 2.272 0.000) 4.732 5.624 ( -11.151 7.481 0.000) 13.428 6.090 ( 10.642 5.226 0.000) 11.856 6.247 ( 8.954 -1.459 0.000) 9.072 8.159 ( 1.192 -7.626 0.000) 7.719 8.504 ( -11.143 -14.660 0.000) 18.415 9.422 ( 0.675 -3.155 0.000) 3.226 9.795 ( -9.882 -7.500 0.000) 12.406 11.172 ( 5.240 10.208 0.000) 11.474 11.366 ( 1.050 11.040 0.000) 11.090 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 4.518 -1.023 0.000) 4.632 2.029 ( -1.253 -0.514 0.000) 1.354 2.224 ( 0.992 2.049 0.000) 2.276 2.235 ( 0.677 1.351 0.000) 1.511 2.835 ( 4.432 3.611 0.000) 5.717 2.920 ( -3.224 2.376 0.000) 4.005 4.306 ( 11.627 6.335 0.000) 13.241 4.542 ( -10.683 4.276 0.000) 11.507 5.072 ( 14.084 8.947 0.000) 16.686 5.363 ( -13.596 8.779 0.000) 16.184 6.285 ( 7.221 1.515 0.000) 7.379 6.355 ( 0.954 -1.050 0.000) 1.419 8.207 ( 3.525 -11.249 0.000) 11.788 8.314 ( -7.034 -13.607 0.000) 15.317 9.472 ( 4.318 -4.871 0.000) 6.509 9.602 ( -8.118 -6.403 0.000) 10.339 11.276 ( 4.489 13.288 0.000) 14.026 11.350 ( -2.426 13.592 0.000) 13.807 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.186 3.186 0.000) 4.506 2.037 ( -0.381 -0.381 0.000) 0.538 2.233 ( 2.878 2.878 0.000) 4.070 2.241 ( 1.493 1.493 0.000) 2.111 2.834 ( 2.995 2.995 0.000) 4.235 2.980 ( -0.254 -0.254 0.000) 0.359 4.251 ( 9.605 9.605 0.000) 13.583 4.737 ( -2.904 -2.904 0.000) 4.107 4.979 ( 10.999 10.999 0.000) 15.555 5.645 ( -5.062 -5.062 0.000) 7.158 6.221 ( 6.945 6.945 0.000) 9.822 6.293 ( 4.925 4.925 0.000) 6.965 8.051 ( -3.090 -3.090 0.000) 4.369 8.242 ( -10.345 -10.345 0.000) 14.630 9.370 ( -1.415 -1.415 0.000) 2.001 9.622 ( -8.518 -8.518 0.000) 12.047 11.368 ( 8.331 8.331 0.000) 11.782 11.531 ( 4.826 4.826 0.000) 6.825 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 3.061 0.173 0.000) 3.066 2.015 ( -1.802 -0.848 0.000) 1.992 2.270 ( 1.032 2.262 0.000) 2.487 2.274 ( 0.869 2.103 0.000) 2.275 2.891 ( 2.718 1.859 0.000) 3.293 2.947 ( -2.493 0.279 0.000) 2.509 4.455 ( 9.552 7.549 0.000) 12.175 4.631 ( -7.086 3.654 0.000) 7.972 5.225 ( 12.245 5.925 0.000) 13.603 5.469 ( -10.802 1.222 0.000) 10.871 6.347 ( 4.381 4.053 0.000) 5.968 6.376 ( 1.782 2.770 0.000) 3.293 8.024 ( 0.505 -6.532 0.000) 6.552 8.081 ( -5.163 -8.842 0.000) 10.239 9.376 ( 2.190 -3.898 0.000) 4.471 9.464 ( -6.202 -6.371 0.000) 8.891 11.509 ( 5.100 8.989 0.000) 10.335 11.572 ( -0.732 7.672 0.000) 7.707 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 0.835 0.835 0.000) 1.180 1.994 ( -1.035 -1.035 0.000) 1.464 2.308 ( 1.123 1.123 0.000) 1.588 2.309 ( 1.004 1.004 0.000) 1.420 2.919 ( 1.048 1.048 0.000) 1.483 2.939 ( -0.847 -0.847 0.000) 1.198 4.597 ( 5.570 5.570 0.000) 7.877 4.665 ( -0.758 -0.758 0.000) 1.072 5.335 ( 5.071 5.071 0.000) 7.172 5.433 ( -3.898 -3.898 0.000) 5.513 6.425 ( 2.600 2.600 0.000) 3.677 6.434 ( 1.733 1.733 0.000) 2.451 7.936 ( -1.886 -1.886 0.000) 2.667 7.952 ( -3.506 -3.506 0.000) 4.958 9.326 ( -0.599 -0.599 0.000) 0.847 9.357 ( -3.552 -3.552 0.000) 5.023 11.644 ( 3.899 3.899 0.000) 5.514 11.668 ( 1.652 1.652 0.000) 2.336 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -0.000 -0.000 20.667) 20.667 0.418 ( -0.000 0.000 20.667) 20.667 0.700 ( 0.000 0.000 34.591) 34.591 2.187 ( 0.000 0.000 -5.765) 5.765 2.187 ( 0.000 0.000 -5.765) 5.765 2.653 ( -0.000 0.000 -2.770) 2.770 3.813 ( -0.000 0.000 1.475) 1.475 3.813 ( 0.000 0.000 1.475) 1.475 4.975 ( -0.000 -0.000 -10.717) 10.717 5.493 ( 0.000 0.000 -0.079) 0.079 5.493 ( -0.000 0.000 -0.079) 0.079 5.989 ( 0.000 0.000 6.590) 6.590 8.603 ( 0.000 0.000 -0.064) 0.064 8.603 ( -0.000 -0.000 -0.064) 0.064 9.359 ( 0.000 0.000 0.050) 0.050 9.878 ( 0.000 0.000 -0.065) 0.065 9.878 ( -0.000 0.000 -0.065) 0.065 12.502 ( 0.000 0.000 -0.011) 0.011 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 14.060 0.000 13.310) 19.360 0.749 ( 23.993 0.000 11.375) 26.552 1.114 ( 31.381 0.000 21.040) 37.782 2.199 ( 1.102 0.000 -5.373) 5.485 2.216 ( -0.156 0.000 -4.408) 4.411 2.611 ( -3.792 0.000 -0.287) 3.803 3.790 ( -1.373 0.000 4.417) 4.625 3.840 ( 2.664 0.000 1.245) 2.941 4.527 ( -8.305 0.000 1.976) 8.537 5.464 ( -2.754 0.000 -0.050) 2.754 5.662 ( 9.758 0.000 4.794) 10.872 5.889 ( -4.455 0.000 2.689) 5.204 8.630 ( 2.636 0.000 -0.063) 2.637 9.341 ( 1.919 0.000 -3.137) 3.677 9.800 ( 40.344 0.000 -41.006) 57.525 9.855 ( -2.170 0.000 -0.065) 2.171 9.889 ( 8.368 0.000 -7.701) 11.373 12.127 ( -25.652 0.000 14.905) 29.668 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 22.718 0.000 1.687) 22.781 1.253 ( 23.235 0.000 6.284) 24.069 1.782 ( 30.418 0.000 12.957) 33.063 2.171 ( -3.216 0.000 -4.178) 5.272 2.229 ( 1.734 0.000 -4.283) 4.620 2.511 ( -5.415 0.000 4.592) 7.100 3.792 ( 1.616 0.000 1.828) 2.440 3.927 ( 5.735 0.000 0.690) 5.777 4.612 ( 11.108 0.000 -8.183) 13.797 5.379 ( -5.438 0.000 0.023) 5.438 5.750 ( -3.722 0.000 1.177) 3.903 5.953 ( 13.020 0.000 5.913) 14.300 8.711 ( 5.052 0.000 -0.059) 5.053 9.360 ( 0.609 0.000 -0.956) 1.133 9.788 ( -4.262 0.000 -0.063) 4.262 9.841 ( -2.544 0.000 -0.102) 2.546 10.398 ( 12.511 0.000 -30.301) 32.782 11.622 ( -22.601 0.000 13.520) 26.336 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 24.601 0.000 -4.665) 25.040 1.683 ( 17.807 0.000 3.699) 18.187 2.095 ( -2.193 0.000 -6.968) 7.305 2.265 ( 1.487 0.000 -2.775) 3.148 2.314 ( 13.989 0.000 9.488) 16.903 2.424 ( 2.195 0.000 7.686) 7.993 3.852 ( 4.102 0.000 -0.325) 4.114 4.081 ( 9.098 0.000 0.150) 9.100 4.822 ( 5.111 0.000 -8.898) 10.262 5.240 ( -7.982 0.000 0.099) 7.983 5.730 ( 5.079 0.000 2.234) 5.549 6.245 ( 13.648 0.000 4.768) 14.457 8.837 ( 7.032 0.000 -0.054) 7.032 9.370 ( 0.362 0.000 -0.504) 0.620 9.680 ( -6.161 0.000 -0.059) 6.161 9.755 ( -5.715 0.000 -0.066) 5.715 10.508 ( 0.460 0.000 -15.846) 15.852 11.190 ( -18.932 0.000 8.661) 20.819 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 13.417 0.000 -5.905) 14.659 1.987 ( 11.555 0.000 1.858) 11.704 2.076 ( 0.953 0.000 -6.315) 6.387 2.283 ( 0.088 0.000 -1.319) 1.322 2.341 ( 3.244 0.000 5.018) 5.975 2.669 ( 8.941 0.000 4.932) 10.211 3.970 ( 7.601 0.000 -0.165) 7.603 4.300 ( 11.772 0.000 -0.083) 11.772 4.749 ( -10.600 0.000 -4.472) 11.504 5.050 ( -10.271 0.000 0.128) 10.271 5.996 ( 17.976 0.000 2.151) 18.104 6.477 ( 7.826 0.000 3.488) 8.568 8.998 ( 8.377 0.000 -0.048) 8.377 9.378 ( 0.586 0.000 -0.353) 0.684 9.535 ( -7.703 0.000 -0.053) 7.703 9.616 ( -7.170 0.000 -0.398) 7.181 10.485 ( -1.528 0.000 -8.039) 8.183 10.842 ( -14.390 0.000 4.947) 15.216 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 2.554 0.000 -2.682) 3.703 2.072 ( -2.124 0.000 -1.824) 2.799 2.170 ( 6.335 0.000 0.608) 6.364 2.260 ( -2.515 0.000 -0.265) 2.529 2.551 ( 12.449 0.000 -2.889) 12.780 2.727 ( -3.321 0.000 -0.707) 3.396 4.177 ( 12.386 0.000 0.856) 12.415 4.468 ( -14.897 0.000 -0.505) 14.906 4.557 ( 12.746 0.000 -0.039) 12.746 4.817 ( -12.035 0.000 0.075) 12.035 6.353 ( 14.262 0.000 2.486) 14.477 6.535 ( -2.837 0.000 2.879) 4.042 9.179 ( 8.942 0.000 -0.046) 8.942 9.364 ( -8.689 0.000 -0.048) 8.689 9.404 ( 2.248 0.000 -0.504) 2.304 9.482 ( -5.299 0.000 -0.623) 5.336 10.486 ( 2.383 0.000 -2.926) 3.773 10.600 ( -8.703 0.000 1.304) 8.800 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 12.742 12.742 10.358) 20.785 0.831 ( 14.000 14.000 11.502) 22.897 1.443 ( 24.660 24.660 13.765) 37.493 2.172 ( -2.417 -2.417 -2.849) 4.450 2.257 ( 3.228 3.228 -5.601) 7.226 2.570 ( -3.660 -3.660 1.198) 5.313 3.775 ( -0.681 -0.681 3.684) 3.808 3.883 ( 3.482 3.482 1.425) 5.127 4.516 ( 2.617 2.617 -4.922) 6.158 5.563 ( 3.356 3.356 -0.302) 4.756 5.647 ( 3.141 3.141 6.025) 7.486 5.850 ( -3.037 -3.037 2.207) 4.829 8.493 ( -4.405 -4.405 0.794) 6.280 9.413 ( 1.832 1.832 -0.502) 2.638 9.742 ( -6.553 -6.553 -0.024) 9.268 9.949 ( 3.746 3.746 -1.273) 5.448 10.226 ( 24.614 24.614 -42.586) 55.003 11.917 ( -16.927 -16.927 15.472) 28.503 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 19.466 10.615 2.256) 22.287 1.248 ( 22.009 1.886 8.263) 23.584 1.962 ( 21.092 12.447 5.348) 25.068 2.134 ( 1.211 0.343 0.420) 1.327 2.314 ( 1.970 5.716 -5.136) 7.934 2.480 ( -4.349 -2.748 4.410) 6.776 3.781 ( 1.407 -0.780 1.164) 1.986 3.982 ( 6.218 4.881 0.991) 7.967 4.667 ( 10.350 5.149 -9.961) 15.260 5.500 ( -5.561 10.663 0.989) 12.066 5.730 ( -2.536 -1.723 1.234) 3.305 5.915 ( 12.904 -3.563 5.636) 14.525 8.495 ( 3.401 -13.433 0.763) 13.878 9.431 ( 0.465 3.153 -0.686) 3.261 9.591 ( -8.001 -11.397 0.044) 13.925 9.993 ( 0.346 6.868 -0.248) 6.881 10.576 ( 9.294 13.372 -26.058) 30.728 11.532 ( -18.875 -7.972 11.931) 23.710 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 21.088 4.129 -3.134) 21.716 1.678 ( 18.746 0.635 5.016) 19.415 2.059 ( -0.631 -2.249 -5.076) 5.588 2.295 ( -1.704 1.501 0.647) 2.362 2.399 ( 3.045 5.341 1.232) 6.270 2.485 ( 12.807 7.473 7.333) 16.542 3.838 ( 4.216 -0.949 -0.508) 4.352 4.144 ( 9.346 5.724 0.361) 10.966 4.839 ( 3.161 1.610 -8.780) 9.469 5.356 ( -8.307 10.465 0.849) 13.388 5.735 ( 6.172 0.690 2.175) 6.580 6.207 ( 13.686 -3.549 4.303) 14.779 8.599 ( 6.114 -16.545 0.418) 17.643 9.410 ( -8.987 -14.881 -0.003) 17.384 9.443 ( 0.557 2.599 -0.379) 2.684 9.956 ( -3.931 8.660 -0.237) 9.514 10.666 ( 0.622 12.819 -14.329) 19.236 11.165 ( -16.039 -1.919 7.650) 17.873 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 13.340 -1.436 -3.325) 13.823 1.974 ( 6.819 -0.098 -0.215) 6.823 2.093 ( 5.251 0.907 -3.751) 6.516 2.243 ( -1.264 -1.610 2.915) 3.562 2.444 ( 4.099 7.152 -0.028) 8.244 2.722 ( 6.906 4.547 2.895) 8.760 3.963 ( 8.082 -0.209 -0.177) 8.086 4.363 ( 11.346 5.779 -0.105) 12.734 4.754 ( -9.672 0.658 -3.890) 10.446 5.157 ( -10.721 9.704 0.598) 14.473 6.001 ( 17.064 0.592 1.996) 17.190 6.441 ( 7.941 -3.373 3.186) 9.197 8.734 ( 6.702 -18.122 0.149) 19.323 9.215 ( -9.385 -18.027 0.007) 20.324 9.472 ( 2.263 3.487 -0.216) 4.162 9.836 ( -7.267 8.191 -0.270) 10.953 10.648 ( -1.444 13.870 -7.707) 15.933 10.881 ( -11.114 4.202 4.064) 12.558 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 2.214 0.244 -2.202) 3.132 2.052 ( 0.602 -1.643 -0.990) 2.010 2.171 ( 4.130 0.218 0.303) 4.147 2.242 ( -1.471 -1.226 0.082) 1.917 2.610 ( 9.937 4.852 -2.561) 11.351 2.758 ( -3.208 2.801 -1.347) 4.466 4.176 ( 12.282 0.348 0.650) 12.304 4.445 ( -11.308 -0.512 -0.773) 11.346 4.666 ( 10.036 8.535 0.432) 13.182 4.917 ( -12.285 8.959 0.416) 15.210 6.336 ( 13.314 -1.442 2.355) 13.597 6.504 ( -2.395 -2.819 2.690) 4.574 8.875 ( 6.978 -19.273 -0.023) 20.498 9.031 ( -8.196 -19.333 -0.066) 20.999 9.546 ( 4.978 4.669 -0.128) 6.826 9.677 ( -7.435 6.379 -0.174) 9.798 10.637 ( 1.012 13.398 -3.326) 13.842 10.706 ( -5.789 9.970 0.479) 11.539 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 11.315 11.315 7.739) 17.775 1.384 ( 16.235 16.235 1.475) 23.007 2.036 ( -0.885 -0.885 -4.113) 4.299 2.325 ( 6.854 6.854 3.520) 10.312 2.434 ( 4.969 4.969 -4.862) 8.545 2.444 ( 5.374 5.374 6.811) 10.206 3.778 ( 0.967 0.967 -0.055) 1.369 4.114 ( 7.710 7.710 1.058) 10.955 4.802 ( 6.601 6.601 -10.502) 14.051 5.692 ( 0.384 0.384 1.793) 1.873 5.764 ( 6.088 6.088 -0.552) 8.627 5.830 ( 1.730 1.730 6.934) 7.353 8.310 ( -3.872 -3.872 1.379) 5.647 9.343 ( -12.328 -12.328 0.111) 17.435 9.460 ( 0.167 0.167 -0.639) 0.682 10.089 ( 1.942 1.942 -0.241) 2.757 10.819 ( 8.612 8.612 -17.298) 21.156 11.332 ( -10.225 -10.225 8.152) 16.599 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 12.684 5.527 3.587) 14.293 1.758 ( 17.218 7.477 0.983) 18.797 2.029 ( 0.702 -0.436 -3.014) 3.125 2.290 ( -3.742 -1.427 3.067) 5.044 2.524 ( 3.582 6.338 -3.396) 8.033 2.684 ( 10.737 9.869 3.093) 14.908 3.836 ( 4.877 1.362 -0.563) 5.095 4.300 ( 10.154 9.013 0.595) 13.591 4.875 ( -0.795 1.244 -6.978) 7.132 5.629 ( -9.171 14.531 2.178) 17.321 5.774 ( 8.296 3.485 1.755) 9.167 6.103 ( 14.126 -6.193 2.856) 15.686 8.307 ( 2.590 -10.297 0.949) 10.660 9.085 ( -12.289 -15.684 0.170) 19.926 9.459 ( 0.180 -0.885 -0.381) 0.980 10.058 ( -4.924 0.681 -0.124) 4.973 10.928 ( 2.390 10.358 -8.933) 13.885 11.148 ( -6.876 1.499 2.991) 7.646 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 10.315 -0.016 1.555) 10.432 1.992 ( 3.694 1.547 -2.035) 4.492 2.115 ( 7.359 1.464 -1.094) 7.582 2.225 ( -1.939 -0.259 3.013) 3.592 2.598 ( 4.364 7.156 -2.052) 8.629 2.831 ( 3.278 5.305 -0.516) 6.257 3.984 ( 9.292 2.691 0.077) 9.674 4.518 ( 9.022 8.550 -0.380) 12.436 4.781 ( -5.737 1.925 -1.899) 6.342 5.410 ( -11.730 13.404 1.511) 17.876 6.028 ( 14.488 2.189 1.589) 14.738 6.347 ( 8.579 -5.279 2.269) 10.325 8.387 ( 4.689 -14.140 0.383) 14.902 8.842 ( -10.912 -17.475 0.137) 20.602 9.480 ( 2.130 -1.928 -0.101) 2.875 9.902 ( -9.319 -1.614 0.138) 9.459 10.947 ( 0.170 12.348 -3.173) 12.750 11.045 ( -3.484 12.141 -1.762) 12.753 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 3.603 -1.347 0.911) 3.953 2.032 ( 1.116 0.623 -0.748) 1.481 2.183 ( 1.669 0.987 -0.329) 1.967 2.223 ( -0.638 -0.489 0.333) 0.870 2.720 ( 6.607 5.167 -2.192) 8.669 2.829 ( -3.139 3.603 -2.325) 5.314 4.211 ( 12.214 3.337 0.529) 12.673 4.466 ( -11.240 2.594 -0.557) 11.549 4.874 ( 12.361 10.760 0.955) 16.416 5.148 ( -13.276 12.260 1.051) 18.101 6.304 ( 10.714 -1.303 1.954) 10.968 6.431 ( -0.985 -3.864 2.108) 4.511 8.496 ( 5.897 -16.450 0.078) 17.476 8.641 ( -8.308 -17.637 0.050) 19.496 9.558 ( 5.461 -2.578 0.107) 6.040 9.707 ( -8.755 -2.635 0.224) 9.146 10.956 ( 0.931 15.319 -2.150) 15.498 10.988 ( -2.159 16.186 -2.730) 16.556 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 6.697 6.697 5.697) 11.052 1.941 ( 7.977 7.977 -2.129) 11.480 2.049 ( 2.963 2.963 -0.631) 4.238 2.255 ( -1.717 -1.717 2.839) 3.736 2.640 ( 4.671 4.671 -3.699) 7.571 2.853 ( 5.891 5.891 -0.591) 8.352 3.912 ( 6.143 6.143 0.002) 8.688 4.509 ( 10.970 10.970 0.495) 15.522 4.866 ( -2.374 -2.374 -3.366) 4.755 5.836 ( -1.878 -1.878 4.505) 5.230 5.895 ( 8.255 8.255 1.226) 11.738 6.040 ( 6.814 6.814 -0.371) 9.644 8.176 ( -2.888 -2.888 0.698) 4.144 8.771 ( -14.266 -14.266 0.172) 20.176 9.431 ( -1.296 -1.296 -0.137) 1.838 9.985 ( -7.163 -7.163 0.225) 10.132 11.072 ( 4.890 4.890 -0.782) 6.960 11.233 ( 5.022 5.022 -5.068) 8.725 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 6.583 2.063 4.232) 8.093 2.029 ( 1.858 1.803 -0.912) 2.745 2.159 ( 5.131 2.645 -0.912) 5.845 2.227 ( -0.757 0.371 1.964) 2.137 2.724 ( 3.825 4.843 -2.875) 6.808 2.921 ( 0.712 3.041 -2.529) 4.019 4.086 ( 10.276 7.160 0.777) 12.548 4.697 ( 0.272 7.880 -0.553) 7.904 4.830 ( 5.843 3.104 0.575) 6.642 5.651 ( -11.932 7.872 2.526) 14.516 6.102 ( 10.764 5.077 1.178) 11.960 6.255 ( 9.286 -2.257 0.759) 9.586 8.161 ( 0.951 -7.834 0.161) 7.894 8.504 ( -11.229 -14.760 0.050) 18.546 9.422 ( 0.748 -3.085 0.060) 3.175 9.798 ( -9.885 -7.484 0.350) 12.404 11.168 ( 4.447 9.798 -0.509) 10.772 11.305 ( 1.679 10.956 -5.601) 12.418 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 3.991 -0.226 2.905) 4.942 2.046 ( -0.374 0.544 1.345) 1.498 2.211 ( 0.952 1.681 -1.113) 2.230 2.226 ( -0.080 0.882 -0.324) 0.943 2.811 ( 4.411 3.446 -2.381) 6.083 2.893 ( -3.073 2.308 -2.701) 4.697 4.318 ( 11.615 6.870 1.103) 13.540 4.549 ( -10.151 5.176 0.627) 11.411 5.084 ( 14.217 8.821 1.098) 16.767 5.380 ( -13.963 8.895 1.556) 16.629 6.299 ( 7.240 1.195 1.343) 7.460 6.368 ( 1.109 -1.544 1.191) 2.243 8.206 ( 3.460 -11.434 -0.145) 11.947 8.313 ( -7.106 -13.761 -0.122) 15.488 9.474 ( 4.370 -4.862 0.174) 6.540 9.605 ( -8.173 -6.429 0.280) 10.402 11.252 ( 3.464 12.890 -2.236) 13.534 11.305 ( -1.486 13.374 -4.142) 14.079 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 3.055 3.055 4.659) 6.354 2.056 ( 0.634 0.634 1.501) 1.749 2.214 ( 2.423 2.423 -1.767) 3.855 2.240 ( 0.873 0.873 0.391) 1.295 2.804 ( 3.068 3.068 -3.023) 5.288 2.950 ( -0.241 -0.241 -2.956) 2.975 4.270 ( 10.082 10.082 1.701) 14.359 4.758 ( -1.976 -1.976 1.922) 3.392 4.979 ( 10.884 10.884 0.013) 15.392 5.671 ( -5.592 -5.592 2.474) 8.287 6.231 ( 6.885 6.885 0.989) 9.786 6.294 ( 5.027 5.027 0.044) 7.109 8.048 ( -3.297 -3.297 -0.282) 4.671 8.240 ( -10.498 -10.498 -0.210) 14.848 9.372 ( -1.394 -1.394 0.147) 1.977 9.625 ( -8.569 -8.569 0.294) 12.121 11.351 ( 7.620 7.620 -1.552) 10.888 11.474 ( 5.215 5.215 -5.353) 9.113 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 2.738 0.497 4.109) 4.963 2.049 ( -1.318 -0.255 3.221) 3.490 2.251 ( 1.048 2.008 -1.839) 2.918 2.257 ( 0.454 1.819 -1.303) 2.283 2.863 ( 2.815 1.721 -2.768) 4.307 2.919 ( -2.394 0.265 -2.761) 3.664 4.482 ( 9.833 8.371 2.466) 13.147 4.660 ( -6.985 4.788 2.711) 8.892 5.229 ( 12.608 5.405 0.417) 13.724 5.482 ( -11.355 0.824 1.351) 11.465 6.356 ( 4.254 3.852 0.808) 5.795 6.381 ( 2.002 2.572 0.457) 3.291 8.018 ( 0.454 -6.730 -0.548) 6.768 8.075 ( -5.268 -9.034 -0.482) 10.469 9.378 ( 2.199 -3.908 0.169) 4.487 9.466 ( -6.235 -6.407 0.208) 8.943 11.477 ( 4.351 8.607 -2.988) 10.097 11.525 ( -0.103 7.681 -4.355) 8.830 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 0.819 0.819 4.410) 4.560 2.037 ( -0.801 -0.801 4.132) 4.284 2.286 ( 1.092 1.092 -2.080) 2.590 2.288 ( 0.872 0.872 -1.903) 2.267 2.890 ( 1.049 1.049 -2.905) 3.262 2.910 ( -0.891 -0.891 -2.835) 3.103 4.640 ( 6.172 6.172 3.997) 9.600 4.713 ( -0.400 -0.400 4.396) 4.432 5.331 ( 5.006 5.006 -0.371) 7.089 5.435 ( -4.458 -4.458 0.275) 6.310 6.430 ( 2.489 2.489 0.507) 3.556 6.437 ( 1.777 1.777 0.344) 2.537 7.927 ( -1.955 -1.955 -0.827) 2.886 7.943 ( -3.608 -3.608 -0.789) 5.163 9.328 ( -0.604 -0.604 0.152) 0.867 9.359 ( -3.565 -3.565 0.158) 5.044 11.605 ( 3.589 3.589 -3.672) 6.264 11.624 ( 1.834 1.834 -4.163) 4.905 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 -0.000 17.926) 17.926 0.805 ( 0.000 0.000 17.926) 17.926 1.350 ( 0.000 0.000 30.562) 30.562 2.032 ( 0.000 0.000 -9.331) 9.331 2.032 ( 0.000 0.000 -9.331) 9.331 2.559 ( 0.000 0.000 -7.187) 7.187 3.847 ( -0.000 0.000 1.720) 1.720 3.847 ( 0.000 -0.000 1.720) 1.720 4.739 ( 0.000 0.000 -11.716) 11.716 5.491 ( 0.000 0.000 -0.100) 0.100 5.491 ( 0.000 0.000 -0.100) 0.100 6.121 ( 0.000 0.000 5.944) 5.944 8.601 ( 0.000 0.000 -0.080) 0.080 8.601 ( -0.000 0.000 -0.080) 0.080 9.361 ( 0.000 -0.000 0.063) 0.063 9.876 ( -0.000 0.000 -0.081) 0.081 9.876 ( -0.000 0.000 -0.081) 0.081 12.501 ( 0.000 0.000 -0.013) 0.013 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 6.585 0.000 18.856) 19.973 1.014 ( 17.438 0.000 14.204) 22.491 1.544 ( 18.983 0.000 19.257) 27.041 2.053 ( 1.979 0.000 -8.874) 9.093 2.080 ( 2.168 0.000 -6.874) 7.208 2.574 ( 1.840 0.000 -4.281) 4.660 3.865 ( 0.778 0.000 3.485) 3.571 3.869 ( 2.190 0.000 1.465) 2.635 4.454 ( -14.324 0.000 -7.619) 16.224 5.463 ( -2.689 0.000 -0.063) 2.690 5.725 ( 15.331 0.000 1.357) 15.391 5.977 ( -9.293 0.000 5.245) 10.672 8.629 ( 2.639 0.000 -0.079) 2.640 9.113 ( 30.849 0.000 -14.297) 34.000 9.410 ( 8.610 0.000 -2.908) 9.088 9.854 ( -2.169 0.000 -0.081) 2.170 9.877 ( -0.127 0.000 -0.054) 0.138 12.280 ( -19.055 0.000 3.656) 19.403 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 12.534 0.000 11.172) 16.790 1.418 ( 19.630 0.000 9.729) 21.909 1.918 ( 7.045 0.000 -6.566) 9.631 2.110 ( 3.392 0.000 -7.474) 8.208 2.175 ( 14.401 0.000 11.116) 18.192 2.605 ( -0.030 0.000 3.512) 3.512 3.836 ( -2.492 0.000 2.691) 3.668 3.943 ( 5.054 0.000 0.831) 5.122 4.404 ( 8.239 0.000 -11.783) 14.377 5.380 ( -5.343 0.000 0.029) 5.343 5.803 ( -5.292 0.000 3.424) 6.303 6.055 ( 14.718 0.000 4.010) 15.255 8.709 ( 5.058 0.000 -0.074) 5.059 9.334 ( 1.978 0.000 -1.626) 2.560 9.787 ( -4.258 0.000 -0.078) 4.259 9.816 ( 5.562 0.000 -5.894) 8.104 9.911 ( 14.138 0.000 -13.612) 19.626 11.816 ( -23.732 0.000 6.643) 24.644 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 18.462 0.000 1.331) 18.510 1.784 ( 15.106 0.000 6.256) 16.350 1.927 ( -0.818 0.000 -9.712) 9.746 2.185 ( 3.573 0.000 -5.137) 6.257 2.504 ( 5.271 0.000 8.906) 10.348 2.594 ( 5.504 0.000 8.281) 9.943 3.833 ( 2.908 0.000 -1.595) 3.317 4.084 ( 8.629 0.000 0.185) 8.631 4.623 ( 8.550 0.000 -9.755) 12.971 5.242 ( -7.913 0.000 0.123) 7.914 5.785 ( 5.368 0.000 2.901) 6.102 6.344 ( 12.628 0.000 4.627) 13.449 8.836 ( 7.039 0.000 -0.067) 7.040 9.359 ( 0.717 0.000 -0.561) 0.910 9.678 ( -6.155 0.000 -0.073) 6.156 9.753 ( -5.930 0.000 -0.084) 5.930 10.195 ( 8.656 0.000 -14.338) 16.748 11.343 ( -21.333 0.000 6.405) 22.274 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 14.005 0.000 -4.270) 14.642 1.949 ( 3.577 0.000 -6.371) 7.306 2.038 ( 9.471 0.000 3.133) 9.976 2.245 ( 1.861 0.000 -2.465) 3.088 2.455 ( -2.463 0.000 6.401) 6.859 2.741 ( 2.451 0.000 1.414) 2.829 3.962 ( 9.308 0.000 -0.532) 9.323 4.298 ( 11.699 0.000 -0.103) 11.699 4.653 ( -5.398 0.000 -4.448) 6.995 5.053 ( -10.282 0.000 0.159) 10.283 6.048 ( 17.987 0.000 2.741) 18.195 6.555 ( 6.961 0.000 3.836) 7.948 8.997 ( 8.381 0.000 -0.060) 8.382 9.370 ( 0.522 0.000 -0.430) 0.677 9.534 ( -7.696 0.000 -0.066) 7.697 9.606 ( -7.577 0.000 -0.508) 7.594 10.313 ( 4.221 0.000 -8.375) 9.378 10.941 ( -17.344 0.000 4.570) 17.936 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 4.848 0.000 -3.192) 5.804 2.024 ( -0.065 0.000 -2.639) 2.640 2.186 ( 5.039 0.000 0.951) 5.128 2.252 ( -1.343 0.000 -0.524) 1.442 2.508 ( 7.940 0.000 -1.013) 8.004 2.686 ( -6.913 0.000 -3.267) 7.646 4.197 ( 12.623 0.000 1.003) 12.663 4.459 ( -11.953 0.000 -0.320) 11.957 4.556 ( 12.873 0.000 -0.049) 12.874 4.819 ( -12.144 0.000 0.092) 12.144 6.412 ( 14.689 0.000 3.042) 15.001 6.601 ( -3.181 0.000 3.329) 4.605 9.178 ( 8.942 0.000 -0.057) 8.942 9.363 ( -8.684 0.000 -0.060) 8.684 9.392 ( 1.991 0.000 -0.675) 2.102 9.467 ( -5.367 0.000 -0.802) 5.427 10.422 ( 7.144 0.000 -3.186) 7.822 10.627 ( -12.672 0.000 1.295) 12.738 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 6.843 6.843 16.154) 18.831 1.105 ( 11.577 11.577 14.951) 22.172 1.722 ( 14.430 14.430 9.516) 22.516 2.088 ( 2.037 2.037 -1.532) 3.263 2.103 ( 3.337 3.337 -9.531) 10.635 2.580 ( 0.527 0.527 -1.417) 1.601 3.851 ( -1.290 -1.290 4.181) 4.562 3.916 ( 3.401 3.401 1.684) 5.095 4.358 ( -3.714 -3.714 -10.155) 11.433 5.556 ( 3.158 3.158 -0.358) 4.480 5.756 ( 5.604 5.604 3.976) 8.867 5.909 ( -4.752 -4.752 3.504) 7.580 8.510 ( -3.769 -3.769 0.877) 5.402 9.401 ( 1.487 1.487 -0.536) 2.170 9.572 ( 28.219 28.219 -20.911) 45.055 9.741 ( -6.500 -6.500 -0.032) 9.193 9.963 ( 4.001 4.001 -0.355) 5.670 12.103 ( -15.621 -15.621 5.222) 22.700 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 11.567 9.461 9.571) 17.745 1.446 ( 18.232 3.195 11.322) 21.698 1.919 ( 2.043 -0.055 -8.569) 8.809 2.175 ( 3.387 5.181 -8.619) 10.611 2.267 ( 15.546 8.364 10.988) 20.794 2.584 ( -0.319 -1.621 4.923) 5.193 3.805 ( -2.037 -2.472 1.245) 3.437 4.005 ( 5.483 5.304 1.171) 7.718 4.435 ( 9.995 3.898 -12.114) 16.181 5.513 ( -5.276 11.348 0.296) 12.518 5.779 ( -3.465 -2.041 3.138) 5.101 6.018 ( 13.556 -3.366 4.262) 14.603 8.512 ( 3.054 -12.087 0.886) 12.498 9.415 ( 0.606 3.226 -0.760) 3.369 9.592 ( -7.921 -11.305 0.037) 13.804 9.976 ( 3.134 8.142 -2.490) 9.073 10.124 ( 16.205 16.834 -16.904) 28.839 11.710 ( -20.509 -9.507 6.396) 23.493 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 16.268 6.532 1.865) 17.630 1.796 ( 14.447 1.165 6.834) 16.024 1.927 ( 0.806 0.221 -7.881) 7.925 2.239 ( 2.562 4.757 -5.413) 7.648 2.492 ( 1.023 -1.484 6.772) 7.008 2.635 ( 8.285 4.093 6.665) 11.393 3.815 ( 3.597 -1.188 -1.783) 4.187 4.152 ( 8.736 6.104 0.441) 10.666 4.650 ( 7.459 2.746 -8.962) 11.979 5.370 ( -8.376 11.394 0.471) 14.150 5.787 ( 6.189 0.401 2.725) 6.774 6.299 ( 12.644 -4.298 4.338) 14.042 8.609 ( 5.757 -15.669 0.496) 16.701 9.410 ( -8.364 -13.536 0.049) 15.912 9.435 ( 0.206 1.365 -0.465) 1.457 9.951 ( -3.978 8.646 -0.143) 9.518 10.377 ( 7.669 15.239 -13.541) 21.780 11.300 ( -18.400 -3.702 5.736) 19.626 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 12.264 2.112 -3.076) 12.820 1.946 ( 3.731 0.256 -3.415) 5.064 2.065 ( 8.784 1.910 1.530) 9.119 2.267 ( -0.051 1.692 -0.862) 1.899 2.479 ( 0.650 2.517 4.096) 4.851 2.755 ( 1.625 1.397 -0.183) 2.151 3.956 ( 9.631 -0.123 -0.502) 9.645 4.360 ( 10.621 5.592 -0.219) 12.005 4.674 ( -4.327 2.141 -3.625) 6.037 5.169 ( -10.826 10.463 0.516) 15.065 6.050 ( 17.175 0.283 2.593) 17.372 6.513 ( 7.205 -3.957 3.571) 8.962 8.737 ( 6.457 -17.710 0.182) 18.851 9.215 ( -9.482 -17.796 -0.003) 20.165 9.467 ( 2.421 3.595 -0.263) 4.343 9.830 ( -7.270 8.484 -0.276) 11.177 10.481 ( 3.445 14.530 -8.329) 17.099 10.961 ( -14.148 2.313 3.738) 14.815 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 4.588 1.001 -2.891) 5.514 2.023 ( 0.701 0.062 -1.744) 1.880 2.184 ( 3.959 -0.075 1.018) 4.088 2.249 ( -1.789 -0.180 0.410) 1.844 2.564 ( 7.026 4.705 -1.563) 8.598 2.709 ( -5.505 2.063 -3.502) 6.843 4.190 ( 12.262 -0.061 0.659) 12.280 4.428 ( -8.700 -0.786 -0.770) 8.769 4.677 ( 10.155 9.217 0.553) 13.725 4.927 ( -12.342 9.611 0.502) 15.650 6.393 ( 13.714 -1.701 2.932) 14.127 6.567 ( -2.658 -3.190 3.167) 5.222 8.874 ( 6.843 -19.047 -0.023) 20.239 9.029 ( -8.226 -19.092 -0.085) 20.789 9.542 ( 4.982 5.088 -0.201) 7.123 9.673 ( -7.340 6.940 -0.260) 10.105 10.562 ( 5.173 12.676 -3.813) 14.212 10.714 ( -9.602 8.306 0.372) 12.702 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 12.771 12.771 4.941) 18.724 1.576 ( 9.941 9.941 12.193) 18.610 1.919 ( 0.329 0.329 -7.534) 7.548 2.295 ( 5.652 5.652 -8.976) 12.020 2.421 ( 2.902 2.902 5.754) 7.068 2.597 ( 5.345 5.345 7.432) 10.601 3.766 ( -0.393 -0.393 -1.208) 1.330 4.139 ( 7.414 7.414 1.294) 10.565 4.577 ( 8.873 8.873 -10.666) 16.469 5.743 ( -0.132 -0.132 2.839) 2.845 5.751 ( 6.053 6.053 -0.668) 8.586 5.960 ( 1.827 1.827 5.552) 6.124 8.342 ( -3.924 -3.924 1.604) 5.776 9.345 ( -12.225 -12.225 0.146) 17.290 9.445 ( 0.333 0.333 -0.729) 0.868 10.084 ( 2.150 2.150 -0.089) 3.041 10.480 ( 14.987 14.987 -15.592) 26.312 11.466 ( -12.825 -12.825 5.460) 18.942 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 10.474 10.686 2.461) 15.164 1.833 ( 11.964 2.369 6.602) 13.868 1.949 ( 3.569 2.168 -4.512) 6.148 2.347 ( -1.554 3.987 -0.804) 4.354 2.461 ( 3.925 -0.090 0.288) 3.936 2.738 ( 5.541 5.035 1.640) 7.664 3.815 ( 5.372 1.836 -1.515) 5.876 4.314 ( 9.462 9.090 0.728) 13.141 4.731 ( 4.193 4.435 -6.529) 8.938 5.665 ( -9.051 15.867 1.294) 18.312 5.815 ( 7.876 2.834 2.194) 8.653 6.170 ( 12.955 -7.918 3.491) 15.579 8.329 ( 1.914 -10.150 1.136) 10.391 9.089 ( -12.277 -15.605 0.205) 19.857 9.451 ( 0.514 -0.679 -0.437) 0.957 10.057 ( -4.733 1.009 0.075) 4.840 10.713 ( 7.735 15.266 -11.279) 20.496 11.221 ( -10.184 -3.081 3.796) 11.296 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 8.017 4.294 -0.812) 9.131 1.968 ( 3.857 1.803 0.124) 4.260 2.102 ( 7.167 1.650 0.541) 7.374 2.295 ( -2.556 0.799 3.100) 4.096 2.557 ( 5.074 4.523 -1.281) 6.917 2.797 ( 0.307 2.478 -3.106) 3.985 3.983 ( 10.348 3.210 -0.200) 10.836 4.506 ( 6.638 8.047 -0.701) 10.455 4.747 ( 0.059 4.688 -1.318) 4.870 5.441 ( -12.101 14.480 1.416) 18.924 6.067 ( 14.789 1.687 2.179) 15.043 6.400 ( 8.224 -6.515 2.744) 10.844 8.396 ( 4.175 -14.120 0.479) 14.732 8.845 ( -11.001 -17.439 0.153) 20.619 9.478 ( 2.400 -1.751 -0.119) 2.973 9.906 ( -9.130 -1.168 0.194) 9.206 10.823 ( 3.432 16.551 -7.636) 18.548 11.051 ( -6.333 6.363 1.393) 9.085 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 3.813 2.059 -1.962) 4.756 2.034 ( 1.250 1.135 0.233) 1.704 2.187 ( 2.686 0.353 1.026) 2.897 2.248 ( -2.545 0.072 1.944) 3.203 2.670 ( 5.459 4.813 -2.392) 7.660 2.764 ( -3.258 3.028 -3.987) 5.973 4.220 ( 11.969 3.417 0.317) 12.452 4.452 ( -9.354 3.197 -0.758) 9.914 4.897 ( 12.407 11.263 1.227) 16.802 5.173 ( -13.476 13.003 1.280) 18.770 6.352 ( 10.999 -1.871 2.540) 11.442 6.481 ( -1.016 -4.676 2.616) 5.453 8.498 ( 5.719 -16.513 0.107) 17.476 8.642 ( -8.375 -17.664 0.056) 19.549 9.560 ( 5.653 -2.419 0.124) 6.150 9.712 ( -8.793 -2.373 0.253) 9.111 10.881 ( 2.654 16.326 -4.558) 17.157 10.947 ( -3.924 13.053 -1.526) 13.715 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 6.355 6.355 -2.315) 9.281 1.897 ( 5.632 5.632 8.989) 12.010 2.024 ( 5.141 5.141 -1.698) 7.466 2.348 ( -2.179 -2.179 6.190) 6.915 2.536 ( 5.452 5.452 -6.627) 10.167 2.821 ( 2.693 2.693 -2.837) 4.749 3.907 ( 7.142 7.142 -0.458) 10.111 4.521 ( 10.665 10.665 0.618) 15.096 4.799 ( 1.391 1.391 -2.964) 3.557 5.919 ( 5.355 5.355 2.378) 7.938 5.942 ( -0.258 -0.258 4.140) 4.156 6.031 ( 7.024 7.024 -0.461) 9.944 8.192 ( -3.464 -3.464 0.848) 4.971 8.776 ( -14.339 -14.339 0.214) 20.279 9.428 ( -1.021 -1.021 -0.157) 1.452 9.991 ( -6.903 -6.903 0.356) 9.769 10.974 ( 9.664 9.664 -8.299) 15.990 11.190 ( 0.078 0.078 0.839) 0.846 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 4.166 4.870 1.148) 6.511 2.015 ( 3.907 2.514 2.873) 5.463 2.136 ( 4.366 1.671 -0.859) 4.753 2.300 ( -2.293 -0.325 4.849) 5.374 2.647 ( 5.185 3.911 -4.577) 7.945 2.848 ( -0.038 2.099 -4.635) 5.088 4.100 ( 10.954 8.067 0.506) 13.613 4.685 ( -0.205 8.979 -0.538) 8.997 4.846 ( 8.548 4.345 0.874) 9.629 5.708 ( -13.148 9.139 2.791) 16.254 6.132 ( 10.987 4.704 1.683) 12.069 6.274 ( 9.916 -4.099 1.122) 10.788 8.165 ( 0.415 -8.303 0.203) 8.316 8.505 ( -11.427 -14.976 0.057) 18.838 9.424 ( 0.910 -2.930 0.075) 3.069 9.807 ( -9.899 -7.451 0.434) 12.398 11.121 ( 4.859 11.713 -5.500) 13.822 11.206 ( 0.925 7.919 -2.229) 8.278 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 2.558 2.809 0.057) 3.800 2.069 ( 1.113 2.083 1.995) 3.091 2.197 ( 2.259 0.544 0.483) 2.373 2.249 ( -2.648 0.039 2.709) 3.788 2.749 ( 4.406 2.702 -3.565) 6.279 2.821 ( -2.480 2.176 -4.199) 5.340 4.339 ( 11.569 7.946 0.828) 14.060 4.560 ( -9.210 6.998 0.386) 11.574 5.112 ( 14.551 8.672 1.564) 17.011 5.418 ( -14.614 9.336 2.044) 17.462 6.333 ( 7.239 0.454 1.823) 7.479 6.397 ( 1.461 -2.647 1.587) 3.415 8.202 ( 3.308 -11.855 -0.181) 12.310 8.310 ( -7.264 -14.107 -0.160) 15.868 9.478 ( 4.489 -4.838 0.219) 6.604 9.612 ( -8.289 -6.480 0.348) 10.527 11.190 ( 2.085 12.840 -4.216) 13.674 11.214 ( -0.289 12.015 -3.809) 12.608 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 2.682 2.682 7.043) 7.999 2.069 ( 3.111 3.111 -0.397) 4.417 2.173 ( 1.891 1.891 -2.123) 3.415 2.282 ( -1.311 -1.311 3.942) 4.356 2.721 ( 3.320 3.320 -5.079) 6.917 2.871 ( -0.078 -0.078 -4.691) 4.692 4.304 ( 11.063 11.063 1.472) 15.715 4.803 ( -0.070 -0.070 2.353) 2.355 4.979 ( 10.625 10.625 0.013) 15.026 5.732 ( -6.552 -6.552 3.308) 9.838 6.256 ( 6.690 6.690 1.363) 9.559 6.295 ( 5.258 5.258 0.059) 7.436 8.042 ( -3.766 -3.766 -0.354) 5.338 8.235 ( -10.842 -10.842 -0.261) 15.335 9.375 ( -1.345 -1.345 0.184) 1.910 9.632 ( -8.679 -8.679 0.364) 12.279 11.308 ( 6.599 6.599 -3.257) 9.885 11.352 ( 5.524 5.524 -5.457) 9.529 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 1.388 1.999 4.727) 5.317 2.114 ( 0.845 1.997 2.511) 3.318 2.212 ( 1.833 1.030 -1.315) 2.480 2.249 ( -1.763 0.004 1.467) 2.294 2.788 ( 3.143 1.301 -4.509) 5.648 2.846 ( -2.201 0.144 -4.367) 4.893 4.534 ( 10.504 10.186 2.372) 14.823 4.720 ( -6.996 7.483 2.879) 10.641 5.241 ( 13.602 4.105 0.813) 14.231 5.519 ( -12.585 0.052 2.080) 12.756 6.376 ( 3.942 3.345 1.080) 5.282 6.393 ( 2.517 2.075 0.609) 3.319 8.005 ( 0.339 -7.178 -0.691) 7.219 8.064 ( -5.509 -9.464 -0.605) 10.967 9.382 ( 2.222 -3.930 0.214) 4.519 9.471 ( -6.307 -6.491 0.260) 9.054 11.405 ( 2.787 7.849 -3.973) 9.228 11.422 ( 1.200 7.601 -5.272) 9.328 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 0.772 0.772 6.561) 6.651 2.139 ( 0.361 0.361 5.237) 5.262 2.237 ( 1.104 1.104 -2.527) 2.970 2.249 ( -0.125 -0.125 -1.311) 1.322 2.811 ( 1.064 1.064 -4.751) 4.984 2.834 ( -1.041 -1.041 -4.594) 4.824 4.730 ( 7.774 7.774 4.403) 11.842 4.815 ( 0.402 0.402 5.282) 5.312 5.323 ( 4.861 4.861 -0.463) 6.890 5.445 ( -5.946 -5.946 0.696) 8.438 6.442 ( 2.219 2.219 0.646) 3.204 6.446 ( 1.873 1.873 0.429) 2.683 7.907 ( -2.107 -2.107 -1.036) 3.155 7.924 ( -3.837 -3.837 -0.986) 5.516 9.331 ( -0.616 -0.616 0.191) 0.892 9.363 ( -3.594 -3.594 0.197) 5.087 11.517 ( 2.905 2.905 -4.645) 6.202 11.524 ( 2.233 2.233 -5.208) 6.091 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -0.000 -0.000 9.248) 9.248 1.091 ( 0.000 0.000 9.248) 9.248 1.858 ( 0.000 0.000 -6.449) 6.449 1.858 ( 0.000 0.000 -6.449) 6.449 1.875 ( 0.000 0.000 20.657) 20.657 2.362 ( 0.000 0.000 -11.769) 11.769 3.873 ( 0.000 0.000 0.729) 0.729 3.873 ( -0.000 0.000 0.729) 0.729 4.562 ( 0.000 0.000 -5.066) 5.066 5.490 ( -0.000 0.000 -0.045) 0.045 5.490 ( -0.000 0.000 -0.045) 0.045 6.205 ( -0.000 -0.000 2.229) 2.229 8.600 ( 0.000 0.000 -0.036) 0.036 8.600 ( 0.000 0.000 -0.036) 0.036 9.362 ( 0.000 0.000 0.028) 0.028 9.875 ( 0.000 0.000 -0.036) 0.036 9.875 ( 0.000 0.000 -0.036) 0.036 12.501 ( -0.000 0.000 -0.005) 0.005 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 14.404 0.000 8.434) 16.691 1.260 ( 9.944 0.000 14.401) 17.501 1.663 ( -3.876 0.000 -6.802) 7.828 1.884 ( 2.452 0.000 -6.481) 6.930 2.148 ( 12.465 0.000 13.997) 18.743 2.422 ( 7.066 0.000 -11.176) 13.223 3.891 ( 1.844 0.000 0.625) 1.947 3.928 ( 5.072 0.000 2.380) 5.602 4.308 ( -17.645 0.000 -5.224) 18.402 5.462 ( -2.637 0.000 -0.028) 2.637 5.736 ( 18.038 0.000 0.099) 18.038 6.056 ( -10.985 0.000 2.224) 11.208 8.628 ( 2.641 0.000 -0.035) 2.642 8.943 ( 26.103 0.000 -3.771) 26.374 9.387 ( 3.218 0.000 -0.340) 3.236 9.852 ( -2.168 0.000 -0.036) 2.168 9.876 ( -0.177 0.000 -0.032) 0.180 12.321 ( -16.176 0.000 0.880) 16.200 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 4.029 0.000 15.185) 15.711 1.605 ( 17.250 0.000 7.586) 18.845 1.684 ( 2.214 0.000 -14.214) 14.386 1.957 ( 4.504 0.000 -6.653) 8.035 2.422 ( 14.112 0.000 10.175) 17.398 2.615 ( 8.606 0.000 -2.540) 8.973 3.901 ( -10.147 0.000 3.323) 10.678 3.955 ( 4.537 0.000 0.360) 4.552 4.196 ( 11.269 0.000 -7.608) 13.597 5.380 ( -5.266 0.000 0.013) 5.266 5.858 ( -6.632 0.000 1.599) 6.822 6.107 ( 16.600 0.000 1.281) 16.649 8.708 ( 5.063 0.000 -0.033) 5.063 9.301 ( 5.233 0.000 -1.290) 5.389 9.631 ( 19.966 0.000 -5.362) 20.674 9.786 ( -4.255 0.000 -0.035) 4.256 9.852 ( -2.443 0.000 -0.311) 2.463 11.900 ( -22.650 0.000 2.062) 22.744 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 10.742 0.000 7.518) 13.111 1.726 ( 2.754 0.000 -10.051) 10.421 1.919 ( 12.136 0.000 6.933) 13.977 2.068 ( 6.088 0.000 -6.446) 8.867 2.642 ( 4.304 0.000 4.288) 6.076 2.710 ( 1.364 0.000 2.979) 3.277 3.799 ( 1.953 0.000 -1.311) 2.353 4.087 ( 8.260 0.000 0.082) 8.260 4.480 ( 12.128 0.000 -3.950) 12.755 5.244 ( -7.857 0.000 0.055) 7.858 5.829 ( 5.272 0.000 1.288) 5.427 6.410 ( 12.446 0.000 1.799) 12.576 8.835 ( 7.045 0.000 -0.030) 7.045 9.350 ( 1.059 0.000 -0.257) 1.090 9.677 ( -6.151 0.000 -0.033) 6.151 9.754 ( -6.317 0.000 0.142) 6.319 9.987 ( 12.516 0.000 -5.801) 13.795 11.432 ( -21.804 0.000 2.384) 21.934 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 9.098 0.000 0.177) 9.100 1.838 ( 8.801 0.000 -4.140) 9.726 2.103 ( 6.350 0.000 3.102) 7.067 2.190 ( 4.738 0.000 -2.807) 5.507 2.584 ( -5.926 0.000 5.964) 8.407 2.717 ( -2.360 0.000 -3.302) 4.059 3.953 ( 11.276 0.000 -0.286) 11.280 4.296 ( 11.640 0.000 -0.046) 11.640 4.591 ( -1.730 0.000 -1.631) 2.377 5.055 ( -10.291 0.000 0.070) 10.291 6.090 ( 18.026 0.000 1.232) 18.068 6.612 ( 6.461 0.000 1.593) 6.654 8.996 ( 8.385 0.000 -0.027) 8.386 9.363 ( 0.421 0.000 -0.196) 0.465 9.533 ( -7.691 0.000 -0.030) 7.691 9.599 ( -7.936 0.000 -0.231) 7.940 10.188 ( 8.118 0.000 -3.543) 8.858 11.007 ( -19.033 0.000 1.863) 19.124 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 6.698 0.000 -1.418) 6.847 1.983 ( 1.756 0.000 -1.207) 2.131 2.204 ( 3.449 0.000 0.678) 3.515 2.241 ( 0.148 0.000 -0.489) 0.511 2.513 ( 1.187 0.000 1.109) 1.624 2.616 ( -6.481 0.000 -2.976) 7.132 4.212 ( 12.781 0.000 0.431) 12.789 4.456 ( -10.049 0.000 -0.063) 10.049 4.556 ( 12.976 0.000 -0.022) 12.976 4.820 ( -12.230 0.000 0.041) 12.230 6.458 ( 14.908 0.000 1.329) 14.967 6.651 ( -3.364 0.000 1.408) 3.646 9.177 ( 8.942 0.000 -0.025) 8.942 9.362 ( -8.680 0.000 -0.027) 8.680 9.381 ( 1.781 0.000 -0.317) 1.809 9.454 ( -5.433 0.000 -0.370) 5.446 10.374 ( 10.681 0.000 -1.349) 10.766 10.647 ( -15.504 0.000 0.556) 15.514 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.633 4.633 16.023) 17.311 1.371 ( 11.275 11.275 9.827) 18.731 1.656 ( 1.326 1.326 -11.841) 11.989 1.913 ( 2.621 2.621 -7.809) 8.644 2.250 ( 8.512 8.512 13.074) 17.772 2.486 ( 6.245 6.245 -8.088) 11.976 3.941 ( 3.352 3.352 0.721) 4.795 3.950 ( 1.623 1.623 5.556) 6.011 4.157 ( -8.999 -8.999 -8.758) 15.449 5.551 ( 3.006 3.006 -0.153) 4.254 5.800 ( 8.714 8.714 0.850) 12.352 5.968 ( -7.017 -7.017 1.818) 10.089 8.523 ( -3.294 -3.294 0.347) 4.672 9.317 ( 25.389 25.389 -5.887) 36.385 9.394 ( 1.235 1.235 -0.204) 1.758 9.741 ( -6.460 -6.460 -0.015) 9.135 9.960 ( 3.597 3.597 -0.083) 5.087 12.164 ( -14.144 -14.144 1.400) 20.052 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 4.924 5.453 12.669) 14.645 1.670 ( 15.437 5.966 9.808) 19.237 1.704 ( 2.123 1.799 -12.007) 12.325 1.989 ( 4.695 3.119 -8.875) 10.514 2.461 ( 10.471 3.152 6.763) 12.857 2.639 ( 6.763 2.400 0.512) 7.194 3.831 ( -7.920 -5.537 1.184) 9.736 4.022 ( 4.969 5.690 0.434) 7.566 4.241 ( 13.071 5.155 -6.092) 15.315 5.515 ( -4.921 11.339 0.009) 12.361 5.829 ( -4.645 -2.397 1.480) 5.432 6.075 ( 14.749 -2.838 1.451) 15.090 8.525 ( 2.813 -11.086 0.363) 11.443 9.404 ( 0.823 3.463 -0.319) 3.574 9.592 ( -7.881 -11.258 0.023) 13.743 9.833 ( 20.848 18.276 -6.083) 28.384 10.004 ( 0.527 7.268 -0.705) 7.322 11.794 ( -20.040 -9.649 2.097) 22.340 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 9.910 5.910 6.844) 13.416 1.753 ( 3.387 2.647 -8.708) 9.711 1.951 ( 10.755 2.610 7.960) 13.632 2.107 ( 6.470 3.961 -7.575) 10.721 2.613 ( 2.951 -2.657 4.214) 5.790 2.720 ( 0.962 0.824 1.741) 2.153 3.779 ( 3.582 -1.181 -1.318) 3.995 4.159 ( 8.260 6.405 0.193) 10.454 4.522 ( 11.046 4.043 -3.482) 12.268 5.376 ( -8.290 11.757 0.133) 14.387 5.829 ( 6.070 0.135 1.207) 6.190 6.362 ( 12.320 -4.627 1.718) 13.272 8.616 ( 5.493 -14.989 0.206) 15.965 9.413 ( -8.659 -14.015 0.157) 16.475 9.426 ( 0.671 1.913 -0.316) 2.052 9.953 ( -4.277 8.768 0.265) 9.759 10.176 ( 11.396 16.063 -5.827) 20.539 11.381 ( -19.060 -4.472 2.200) 19.701 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 7.646 2.657 -0.203) 8.097 1.875 ( 8.180 3.463 -2.681) 9.279 2.118 ( 5.882 1.199 2.810) 6.628 2.225 ( 3.853 3.216 -2.536) 5.623 2.589 ( -3.446 0.320 6.116) 7.027 2.707 ( -2.040 -0.634 -4.393) 4.885 3.947 ( 11.259 -0.040 -0.271) 11.262 4.356 ( 9.898 5.321 -0.134) 11.239 4.624 ( -0.520 3.345 -1.263) 3.614 5.176 ( -10.781 10.910 0.193) 15.339 6.090 ( 17.287 0.091 1.182) 17.327 6.566 ( 6.777 -4.308 1.498) 8.169 8.740 ( 6.274 -17.374 0.078) 18.472 9.215 ( -9.568 -17.639 -0.002) 20.067 9.463 ( 2.517 3.714 -0.119) 4.488 9.826 ( -7.411 8.740 -0.081) 11.460 10.354 ( 6.873 14.559 -3.650) 16.508 11.016 ( -15.992 1.221 1.560) 16.115 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 6.224 1.395 -1.310) 6.512 1.995 ( 1.119 1.179 -0.837) 1.828 2.205 ( 3.017 0.245 0.852) 3.145 2.252 ( -0.954 1.059 -0.063) 1.427 2.558 ( 1.709 3.900 0.846) 4.341 2.636 ( -4.441 1.786 -3.129) 5.718 4.200 ( 12.213 -0.488 0.249) 12.225 4.417 ( -7.052 -1.105 -0.296) 7.144 4.685 ( 10.269 9.747 0.249) 14.160 4.934 ( -12.327 10.115 0.221) 15.947 6.437 ( 13.922 -1.843 1.299) 14.104 6.614 ( -2.780 -3.403 1.357) 4.599 8.874 ( 6.736 -18.856 -0.008) 20.023 9.028 ( -8.242 -18.900 -0.038) 20.619 9.539 ( 4.962 5.446 -0.107) 7.368 9.668 ( -7.299 7.371 -0.131) 10.374 10.504 ( 8.384 11.905 -1.666) 14.656 10.720 ( -12.438 7.114 0.174) 14.330 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 8.211 8.211 7.826) 14.003 1.753 ( 2.982 2.982 -8.699) 9.668 1.832 ( 8.891 8.891 13.113) 18.167 2.087 ( 6.285 6.285 -11.786) 14.762 2.518 ( 1.846 1.846 3.060) 4.022 2.706 ( 3.209 3.209 2.999) 5.440 3.739 ( -1.844 -1.844 -1.063) 2.817 4.159 ( 7.195 7.195 0.568) 10.192 4.423 ( 11.485 11.485 -4.256) 16.791 5.740 ( 6.018 6.018 -0.291) 8.516 5.786 ( -0.694 -0.694 1.274) 1.608 6.036 ( 2.267 2.267 2.000) 3.778 8.366 ( -3.938 -3.938 0.670) 5.609 9.348 ( -12.164 -12.164 0.070) 17.203 9.434 ( 0.466 0.466 -0.298) 0.723 10.091 ( 2.278 2.278 0.752) 3.308 10.247 ( 17.350 17.350 -6.963) 25.506 11.542 ( -13.405 -13.405 2.044) 19.068 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 6.581 7.190 3.009) 10.201 1.843 ( 5.909 6.376 -4.172) 9.642 2.008 ( 7.728 2.737 8.234) 11.619 2.231 ( 6.531 7.643 -7.615) 12.611 2.543 ( 1.117 -3.777 4.314) 5.841 2.738 ( -0.276 0.802 -1.171) 1.446 3.787 ( 6.391 2.596 -0.944) 6.962 4.325 ( 8.869 9.149 0.317) 12.746 4.641 ( 7.602 6.733 -2.375) 10.430 5.680 ( -8.520 16.439 0.346) 18.519 5.849 ( 7.747 2.373 0.995) 8.163 6.223 ( 12.047 -8.557 1.509) 14.853 8.346 ( 1.418 -10.027 0.487) 10.138 9.092 ( -12.278 -15.539 0.090) 19.804 9.444 ( 0.754 -0.532 -0.180) 0.940 10.061 ( -4.858 1.129 0.238) 4.993 10.538 ( 10.522 16.860 -5.174) 20.537 11.278 ( -11.405 -4.516 1.671) 12.380 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 5.525 4.471 -0.824) 7.155 1.970 ( 5.353 5.222 -0.139) 7.480 2.144 ( 5.002 1.158 2.650) 5.778 2.310 ( 0.634 4.442 -1.266) 4.662 2.584 ( 2.850 -0.910 3.750) 4.797 2.712 ( -1.543 1.503 -4.819) 5.278 3.978 ( 11.246 3.539 -0.172) 11.791 4.494 ( 4.889 7.745 -0.362) 9.166 4.731 ( 3.897 6.518 -0.329) 7.601 5.461 ( -12.076 15.246 0.530) 19.456 6.102 ( 15.026 1.342 1.034) 15.121 6.442 ( 7.969 -7.289 1.203) 10.866 8.404 ( 3.781 -14.102 0.213) 14.601 8.847 ( -11.074 -17.405 0.062) 20.629 9.476 ( 2.601 -1.614 -0.051) 3.061 9.909 ( -9.099 -0.853 0.112) 9.140 10.702 ( 5.866 17.044 -3.602) 18.381 11.075 ( -8.313 4.607 0.767) 9.535 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 4.906 2.841 -0.988) 5.755 2.031 ( -0.216 2.218 -0.287) 2.247 2.217 ( 2.914 0.870 1.372) 3.336 2.280 ( -2.759 1.490 0.942) 3.274 2.645 ( 2.610 3.465 0.258) 4.346 2.685 ( -1.341 2.987 -3.488) 4.784 4.223 ( 11.762 3.348 0.035) 12.229 4.440 ( -8.247 3.492 -0.358) 8.963 4.916 ( 12.517 11.711 0.548) 17.150 5.192 ( -13.505 13.610 0.559) 19.182 6.391 ( 11.145 -2.257 1.166) 11.431 6.521 ( -0.985 -5.214 1.163) 5.433 8.499 ( 5.571 -16.569 0.050) 17.480 8.643 ( -8.415 -17.689 0.022) 19.589 9.562 ( 5.795 -2.277 0.050) 6.227 9.716 ( -8.822 -2.138 0.102) 9.078 10.809 ( 5.040 15.856 -2.110) 16.771 10.925 ( -6.308 11.743 -0.597) 13.343 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 5.076 5.076 -0.884) 7.233 1.996 ( 6.537 6.537 -0.857) 9.284 2.070 ( 3.747 3.747 7.027) 8.801 2.398 ( 7.140 7.140 -6.017) 11.754 2.469 ( -2.519 -2.519 4.739) 5.929 2.751 ( 0.441 0.441 -3.310) 3.368 3.898 ( 8.029 8.029 -0.336) 11.360 4.531 ( 10.422 10.422 0.276) 14.741 4.759 ( 3.826 3.826 -1.012) 5.504 5.951 ( 7.713 7.713 0.922) 10.947 6.008 ( -3.223 -3.223 1.876) 4.929 6.024 ( 7.189 7.189 -0.205) 10.169 8.205 ( -3.901 -3.901 0.370) 5.529 8.779 ( -14.397 -14.397 0.095) 20.360 9.426 ( -0.815 -0.815 -0.065) 1.154 9.997 ( -6.828 -6.828 0.221) 9.659 10.835 ( 11.415 11.415 -4.283) 16.702 11.214 ( -1.738 -1.738 0.859) 2.603 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 4.419 5.075 -0.874) 6.786 2.074 ( 1.834 4.465 0.557) 4.859 2.164 ( 4.188 0.830 3.196) 5.333 2.380 ( -3.569 1.496 2.094) 4.400 2.572 ( 6.852 0.702 -1.934) 7.154 2.757 ( 0.111 2.235 -3.539) 4.187 4.105 ( 11.426 8.656 0.073) 14.334 4.678 ( -0.398 9.917 -0.193) 9.927 4.860 ( 10.115 5.027 0.421) 11.303 5.749 ( -13.701 10.416 1.134) 17.248 6.159 ( 11.145 4.373 0.829) 12.001 6.293 ( 10.275 -5.595 0.562) 11.713 8.168 ( -0.009 -8.680 0.091) 8.681 8.506 ( -11.590 -15.143 0.024) 19.069 9.425 ( 1.038 -2.807 0.033) 2.993 9.813 ( -9.936 -7.436 0.199) 12.412 11.016 ( 6.411 12.808 -3.349) 14.709 11.191 ( -0.852 5.926 -0.140) 5.989 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 3.257 3.877 -0.602) 5.099 2.085 ( -0.901 2.898 -0.099) 3.036 2.236 ( 3.175 0.762 2.178) 3.925 2.305 ( -3.530 0.722 2.000) 4.121 2.689 ( 4.214 1.189 -1.866) 4.759 2.746 ( -1.443 2.225 -2.637) 3.740 4.349 ( 11.534 8.679 0.194) 14.436 4.564 ( -8.695 8.271 0.057) 12.001 5.137 ( 14.852 8.703 0.747) 17.230 5.449 ( -14.983 9.845 0.931) 17.952 6.362 ( 7.190 -0.151 0.869) 7.244 6.422 ( 1.754 -3.521 0.742) 4.003 8.200 ( 3.181 -12.200 -0.081) 12.608 8.308 ( -7.389 -14.382 -0.074) 16.169 9.481 ( 4.585 -4.815 0.098) 6.650 9.617 ( -8.378 -6.513 0.154) 10.613 11.115 ( 3.385 12.946 -2.350) 13.586 11.166 ( -1.722 10.752 -1.249) 10.960 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 4.073 4.073 -0.559) 5.787 2.141 ( 1.541 1.541 -0.911) 2.361 2.190 ( 2.122 2.122 4.378) 5.308 2.364 ( -2.368 -2.368 3.061) 4.537 2.625 ( 3.788 3.788 -3.529) 6.416 2.786 ( 0.314 0.314 -2.966) 2.999 4.323 ( 11.752 11.752 0.436) 16.626 4.839 ( 1.326 1.326 1.045) 2.147 4.979 ( 10.417 10.417 0.005) 14.732 5.784 ( -7.124 -7.124 1.546) 10.193 6.278 ( 6.490 6.490 0.650) 9.201 6.296 ( 5.445 5.445 0.028) 7.700 8.036 ( -4.147 -4.147 -0.159) 5.867 8.231 ( -11.118 -11.118 -0.116) 15.724 9.378 ( -1.303 -1.303 0.082) 1.844 9.637 ( -8.768 -8.768 0.162) 12.400 11.227 ( 7.482 7.482 -2.933) 10.980 11.299 ( 4.083 4.083 -0.986) 5.858 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 2.169 3.701 -0.286) 4.299 2.148 ( -0.513 3.040 -0.338) 3.101 2.245 ( 2.863 0.109 3.005) 4.152 2.306 ( -2.968 -0.719 2.595) 4.007 2.706 ( 3.669 0.692 -2.888) 4.720 2.768 ( -2.066 -0.099 -2.701) 3.402 4.566 ( 11.074 11.562 0.814) 16.031 4.761 ( -7.241 9.733 1.102) 12.181 5.256 ( 14.546 2.996 0.484) 14.859 5.553 ( -13.524 -0.394 1.056) 13.571 6.393 ( 3.663 2.873 0.516) 4.683 6.402 ( 2.957 1.625 0.281) 3.385 7.994 ( 0.246 -7.538 -0.310) 7.549 8.055 ( -5.705 -9.807 -0.271) 11.349 9.385 ( 2.240 -3.948 0.097) 4.540 9.475 ( -6.361 -6.559 0.116) 9.138 11.332 ( 2.885 7.896 -2.396) 8.742 11.352 ( 0.899 6.883 -1.751) 7.159 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 2.122 2.122 -0.192) 3.007 2.198 ( 1.143 1.143 -1.129) 1.971 2.248 ( 0.696 0.696 3.875) 3.998 2.279 ( -1.699 -1.699 2.863) 3.737 2.724 ( 1.115 1.115 -3.092) 3.471 2.751 ( -1.281 -1.281 -2.928) 3.443 4.793 ( 9.297 9.297 1.726) 13.261 4.895 ( 1.026 1.026 2.294) 2.715 5.315 ( 4.747 4.747 -0.206) 6.716 5.459 ( -7.342 -7.342 0.468) 10.394 6.452 ( 1.946 1.946 0.191) 2.759 6.452 ( 1.980 1.980 0.293) 2.815 7.891 ( -2.226 -2.226 -0.463) 3.182 7.909 ( -4.023 -4.023 -0.440) 5.706 9.334 ( -0.628 -0.628 0.085) 0.892 9.366 ( -3.618 -3.618 0.087) 5.117 11.442 ( 2.707 2.707 -2.307) 4.470 11.447 ( 2.206 2.206 -2.109) 3.766 =================== 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 3/15246 10.0 521.071 521.071 741.683 0.000 0.000 0.000 3/15246 20.0 142.921 142.921 84.013 0.000 0.000 0.000 3/15246 30.0 71.713 71.713 38.076 0.000 0.000 0.000 3/15246 40.0 43.215 43.215 22.798 0.000 0.000 0.000 3/15246 50.0 29.289 29.289 15.587 0.000 0.000 0.000 3/15246 60.0 21.465 21.465 11.558 0.000 0.000 0.000 3/15246 70.0 16.605 16.605 9.051 0.000 0.000 0.000 3/15246 80.0 13.370 13.370 7.372 0.000 0.000 0.000 3/15246 90.0 11.107 11.107 6.185 0.000 0.000 0.000 3/15246 100.0 9.461 9.461 5.311 0.000 0.000 0.000 3/15246 110.0 8.224 8.224 4.646 0.000 0.000 0.000 3/15246 120.0 7.268 7.268 4.126 0.000 0.000 0.000 3/15246 130.0 6.510 6.510 3.710 0.000 0.000 0.000 3/15246 140.0 5.898 5.898 3.370 0.000 0.000 0.000 3/15246 150.0 5.393 5.393 3.087 0.000 0.000 0.000 3/15246 160.0 4.970 4.970 2.850 0.000 0.000 0.000 3/15246 170.0 4.611 4.611 2.646 0.000 0.000 0.000 3/15246 180.0 4.302 4.302 2.471 0.000 0.000 0.000 3/15246 190.0 4.034 4.034 2.318 0.000 0.000 0.000 3/15246 200.0 3.798 3.798 2.183 0.000 0.000 0.000 3/15246 210.0 3.590 3.590 2.064 0.000 0.000 0.000 3/15246 220.0 3.404 3.404 1.957 0.000 0.000 0.000 3/15246 230.0 3.238 3.238 1.862 0.000 0.000 0.000 3/15246 240.0 3.087 3.087 1.775 0.000 0.000 0.000 3/15246 250.0 2.951 2.951 1.696 0.000 0.000 0.000 3/15246 260.0 2.826 2.826 1.625 0.000 0.000 0.000 3/15246 270.0 2.712 2.712 1.559 0.000 0.000 0.000 3/15246 280.0 2.608 2.608 1.498 0.000 0.000 0.000 3/15246 290.0 2.511 2.511 1.442 0.000 0.000 0.000 3/15246 300.0 2.421 2.421 1.391 0.000 0.000 0.000 3/15246 310.0 2.338 2.338 1.343 0.000 0.000 0.000 3/15246 320.0 2.261 2.261 1.298 0.000 0.000 0.000 3/15246 330.0 2.188 2.188 1.256 0.000 0.000 0.000 3/15246 340.0 2.121 2.121 1.217 0.000 0.000 0.000 3/15246 350.0 2.057 2.057 1.180 0.000 0.000 0.000 3/15246 360.0 1.997 1.997 1.146 0.000 0.000 0.000 3/15246 370.0 1.941 1.941 1.113 0.000 0.000 0.000 3/15246 380.0 1.888 1.888 1.083 0.000 0.000 0.000 3/15246 390.0 1.838 1.838 1.054 0.000 0.000 0.000 3/15246 400.0 1.790 1.790 1.026 0.000 0.000 0.000 3/15246 410.0 1.745 1.745 1.000 0.000 0.000 0.000 3/15246 420.0 1.702 1.702 0.975 0.000 0.000 0.000 3/15246 430.0 1.661 1.661 0.952 0.000 0.000 0.000 3/15246 440.0 1.623 1.623 0.929 0.000 0.000 0.000 3/15246 450.0 1.586 1.586 0.908 0.000 0.000 0.000 3/15246 460.0 1.550 1.550 0.888 0.000 0.000 0.000 3/15246 470.0 1.516 1.516 0.868 0.000 0.000 0.000 3/15246 480.0 1.484 1.484 0.850 0.000 0.000 0.000 3/15246 490.0 1.453 1.453 0.832 0.000 0.000 0.000 3/15246 500.0 1.424 1.424 0.815 0.000 0.000 0.000 3/15246 510.0 1.395 1.395 0.798 0.000 0.000 0.000 3/15246 520.0 1.368 1.368 0.783 0.000 0.000 0.000 3/15246 530.0 1.342 1.342 0.768 0.000 0.000 0.000 3/15246 540.0 1.316 1.316 0.753 0.000 0.000 0.000 3/15246 550.0 1.292 1.292 0.739 0.000 0.000 0.000 3/15246 560.0 1.269 1.269 0.726 0.000 0.000 0.000 3/15246 570.0 1.246 1.246 0.713 0.000 0.000 0.000 3/15246 580.0 1.224 1.224 0.700 0.000 0.000 0.000 3/15246 590.0 1.203 1.203 0.688 0.000 0.000 0.000 3/15246 600.0 1.183 1.183 0.676 0.000 0.000 0.000 3/15246 610.0 1.163 1.163 0.665 0.000 0.000 0.000 3/15246 620.0 1.144 1.144 0.654 0.000 0.000 0.000 3/15246 630.0 1.126 1.126 0.644 0.000 0.000 0.000 3/15246 640.0 1.108 1.108 0.633 0.000 0.000 0.000 3/15246 650.0 1.091 1.091 0.623 0.000 0.000 0.000 3/15246 660.0 1.074 1.074 0.614 0.000 0.000 0.000 3/15246 670.0 1.058 1.058 0.605 0.000 0.000 0.000 3/15246 680.0 1.042 1.042 0.596 0.000 0.000 0.000 3/15246 690.0 1.027 1.027 0.587 0.000 0.000 0.000 3/15246 700.0 1.012 1.012 0.578 0.000 0.000 0.000 3/15246 710.0 0.998 0.998 0.570 0.000 0.000 0.000 3/15246 720.0 0.984 0.984 0.562 0.000 0.000 0.000 3/15246 730.0 0.971 0.971 0.554 0.000 0.000 0.000 3/15246 740.0 0.957 0.957 0.547 0.000 0.000 0.000 3/15246 750.0 0.944 0.944 0.539 0.000 0.000 0.000 3/15246 760.0 0.932 0.932 0.532 0.000 0.000 0.000 3/15246 770.0 0.920 0.920 0.525 0.000 0.000 0.000 3/15246 780.0 0.908 0.908 0.518 0.000 0.000 0.000 3/15246 790.0 0.896 0.896 0.512 0.000 0.000 0.000 3/15246 800.0 0.885 0.885 0.505 0.000 0.000 0.000 3/15246 810.0 0.874 0.874 0.499 0.000 0.000 0.000 3/15246 820.0 0.863 0.863 0.493 0.000 0.000 0.000 3/15246 830.0 0.853 0.853 0.487 0.000 0.000 0.000 3/15246 840.0 0.843 0.843 0.481 0.000 0.000 0.000 3/15246 850.0 0.833 0.833 0.475 0.000 0.000 0.000 3/15246 860.0 0.823 0.823 0.470 0.000 0.000 0.000 3/15246 870.0 0.814 0.814 0.464 0.000 0.000 0.000 3/15246 880.0 0.804 0.804 0.459 0.000 0.000 0.000 3/15246 890.0 0.795 0.795 0.454 0.000 0.000 0.000 3/15246 900.0 0.786 0.786 0.449 0.000 0.000 0.000 3/15246 910.0 0.778 0.778 0.444 0.000 0.000 0.000 3/15246 920.0 0.769 0.769 0.439 0.000 0.000 0.000 3/15246 930.0 0.761 0.761 0.434 0.000 0.000 0.000 3/15246 940.0 0.753 0.753 0.429 0.000 0.000 0.000 3/15246 950.0 0.745 0.745 0.425 0.000 0.000 0.000 3/15246 960.0 0.737 0.737 0.420 0.000 0.000 0.000 3/15246 970.0 0.730 0.730 0.416 0.000 0.000 0.000 3/15246 980.0 0.722 0.722 0.412 0.000 0.000 0.000 3/15246 990.0 0.715 0.715 0.408 0.000 0.000 0.000 3/15246 1000.0 0.708 0.708 0.404 0.000 0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|