----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:48:04]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.322044360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322044360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.354246090000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 *3 I 0.00000000000000 0.50000000000000 0.70672747807978 126.904 4 I 0.50000000000000 0.00000000000000 0.29327252192022 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.322044360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322044360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.354246090000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 *3 I 0.00000000000000 0.50000000000000 0.70672747807978 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.29327252192022 126.904 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.966133079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966133079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.062738270000001 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.33333333333333 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.66666666666667 0.00000000000000 0.00000000000000 107.868 > 1 4 Ag 0.00000000000000 0.33333333333333 0.00000000000000 107.868 > 1 5 Ag 0.33333333333333 0.33333333333333 0.00000000000000 107.868 > 1 6 Ag 0.66666666666667 0.33333333333333 0.00000000000000 107.868 > 1 7 Ag 0.00000000000000 0.66666666666667 0.00000000000000 107.868 > 1 8 Ag 0.33333333333333 0.66666666666667 0.00000000000000 107.868 > 1 9 Ag 0.66666666666667 0.66666666666667 0.00000000000000 107.868 > 1 10 Ag 0.00000000000000 0.00000000000000 0.33333333333333 107.868 > 1 11 Ag 0.33333333333333 0.00000000000000 0.33333333333333 107.868 > 1 12 Ag 0.66666666666667 0.00000000000000 0.33333333333333 107.868 > 1 13 Ag 0.00000000000000 0.33333333333333 0.33333333333333 107.868 > 1 14 Ag 0.33333333333333 0.33333333333333 0.33333333333333 107.868 > 1 15 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 16 Ag 0.00000000000000 0.66666666666667 0.33333333333333 107.868 > 1 17 Ag 0.33333333333333 0.66666666666667 0.33333333333333 107.868 > 1 18 Ag 0.66666666666667 0.66666666666667 0.33333333333333 107.868 > 1 19 Ag 0.00000000000000 0.00000000000000 0.66666666666667 107.868 > 1 20 Ag 0.33333333333333 0.00000000000000 0.66666666666667 107.868 > 1 21 Ag 0.66666666666667 0.00000000000000 0.66666666666667 107.868 > 1 22 Ag 0.00000000000000 0.33333333333333 0.66666666666667 107.868 > 1 23 Ag 0.33333333333333 0.33333333333333 0.66666666666667 107.868 > 1 24 Ag 0.66666666666667 0.33333333333333 0.66666666666667 107.868 > 1 25 Ag 0.00000000000000 0.66666666666667 0.66666666666667 107.868 > 1 26 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 27 Ag 0.66666666666667 0.66666666666667 0.66666666666667 107.868 > 1 28 Ag 0.16666666666667 0.16666666666667 0.00000000000000 107.868 > 2 29 Ag 0.50000000000000 0.16666666666667 0.00000000000000 107.868 > 2 30 Ag 0.83333333333333 0.16666666666667 0.00000000000000 107.868 > 2 31 Ag 0.16666666666667 0.50000000000000 0.00000000000000 107.868 > 2 32 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 33 Ag 0.83333333333333 0.50000000000000 0.00000000000000 107.868 > 2 34 Ag 0.16666666666667 0.83333333333333 0.00000000000000 107.868 > 2 35 Ag 0.50000000000000 0.83333333333333 0.00000000000000 107.868 > 2 36 Ag 0.83333333333333 0.83333333333333 0.00000000000000 107.868 > 2 37 Ag 0.16666666666667 0.16666666666667 0.33333333333333 107.868 > 2 38 Ag 0.50000000000000 0.16666666666667 0.33333333333333 107.868 > 2 39 Ag 0.83333333333333 0.16666666666667 0.33333333333333 107.868 > 2 40 Ag 0.16666666666667 0.50000000000000 0.33333333333333 107.868 > 2 41 Ag 0.50000000000000 0.50000000000000 0.33333333333333 107.868 > 2 42 Ag 0.83333333333333 0.50000000000000 0.33333333333333 107.868 > 2 43 Ag 0.16666666666667 0.83333333333333 0.33333333333333 107.868 > 2 44 Ag 0.50000000000000 0.83333333333333 0.33333333333333 107.868 > 2 45 Ag 0.83333333333333 0.83333333333333 0.33333333333333 107.868 > 2 46 Ag 0.16666666666667 0.16666666666667 0.66666666666667 107.868 > 2 47 Ag 0.50000000000000 0.16666666666667 0.66666666666667 107.868 > 2 48 Ag 0.83333333333333 0.16666666666667 0.66666666666667 107.868 > 2 49 Ag 0.16666666666667 0.50000000000000 0.66666666666667 107.868 > 2 50 Ag 0.50000000000000 0.50000000000000 0.66666666666667 107.868 > 2 51 Ag 0.83333333333333 0.50000000000000 0.66666666666667 107.868 > 2 52 Ag 0.16666666666667 0.83333333333333 0.66666666666667 107.868 > 2 53 Ag 0.50000000000000 0.83333333333333 0.66666666666667 107.868 > 2 54 Ag 0.83333333333333 0.83333333333333 0.66666666666667 107.868 > 2 *55 I 0.00000000000000 0.16666666666667 0.23557582602659 126.904 > 3 56 I 0.33333333333333 0.16666666666667 0.23557582602659 126.904 > 3 57 I 0.66666666666667 0.16666666666667 0.23557582602659 126.904 > 3 58 I 0.00000000000000 0.50000000000000 0.23557582602659 126.904 > 3 59 I 0.33333333333333 0.50000000000000 0.23557582602659 126.904 > 3 60 I 0.66666666666667 0.50000000000000 0.23557582602659 126.904 > 3 61 I 0.00000000000000 0.83333333333333 0.23557582602659 126.904 > 3 62 I 0.33333333333333 0.83333333333333 0.23557582602659 126.904 > 3 63 I 0.66666666666667 0.83333333333333 0.23557582602659 126.904 > 3 64 I 0.00000000000000 0.16666666666667 0.56890915935993 126.904 > 3 65 I 0.33333333333333 0.16666666666667 0.56890915935993 126.904 > 3 66 I 0.66666666666667 0.16666666666667 0.56890915935993 126.904 > 3 67 I 0.00000000000000 0.50000000000000 0.56890915935993 126.904 > 3 68 I 0.33333333333333 0.50000000000000 0.56890915935993 126.904 > 3 69 I 0.66666666666667 0.50000000000000 0.56890915935993 126.904 > 3 70 I 0.00000000000000 0.83333333333333 0.56890915935993 126.904 > 3 71 I 0.33333333333333 0.83333333333333 0.56890915935993 126.904 > 3 72 I 0.66666666666667 0.83333333333333 0.56890915935993 126.904 > 3 73 I 0.00000000000000 0.16666666666667 0.90224249269326 126.904 > 3 74 I 0.33333333333333 0.16666666666667 0.90224249269326 126.904 > 3 75 I 0.66666666666667 0.16666666666667 0.90224249269326 126.904 > 3 76 I 0.00000000000000 0.50000000000000 0.90224249269326 126.904 > 3 77 I 0.33333333333333 0.50000000000000 0.90224249269326 126.904 > 3 78 I 0.66666666666667 0.50000000000000 0.90224249269326 126.904 > 3 79 I 0.00000000000000 0.83333333333333 0.90224249269326 126.904 > 3 80 I 0.33333333333333 0.83333333333333 0.90224249269326 126.904 > 3 81 I 0.66666666666667 0.83333333333333 0.90224249269326 126.904 > 3 82 I 0.16666666666667 0.00000000000000 0.09775750730674 126.904 > 4 83 I 0.50000000000000 0.00000000000000 0.09775750730674 126.904 > 4 84 I 0.83333333333333 0.00000000000000 0.09775750730674 126.904 > 4 85 I 0.16666666666667 0.33333333333333 0.09775750730674 126.904 > 4 86 I 0.50000000000000 0.33333333333333 0.09775750730674 126.904 > 4 87 I 0.83333333333333 0.33333333333333 0.09775750730674 126.904 > 4 88 I 0.16666666666667 0.66666666666667 0.09775750730674 126.904 > 4 89 I 0.50000000000000 0.66666666666667 0.09775750730674 126.904 > 4 90 I 0.83333333333333 0.66666666666667 0.09775750730674 126.904 > 4 91 I 0.16666666666667 0.00000000000000 0.43109084064007 126.904 > 4 92 I 0.50000000000000 0.00000000000000 0.43109084064007 126.904 > 4 93 I 0.83333333333333 0.00000000000000 0.43109084064007 126.904 > 4 94 I 0.16666666666667 0.33333333333333 0.43109084064007 126.904 > 4 95 I 0.50000000000000 0.33333333333333 0.43109084064007 126.904 > 4 96 I 0.83333333333333 0.33333333333333 0.43109084064007 126.904 > 4 97 I 0.16666666666667 0.66666666666667 0.43109084064007 126.904 > 4 98 I 0.50000000000000 0.66666666666667 0.43109084064007 126.904 > 4 99 I 0.83333333333333 0.66666666666667 0.43109084064007 126.904 > 4 100 I 0.16666666666667 0.00000000000000 0.76442417397341 126.904 > 4 101 I 0.50000000000000 0.00000000000000 0.76442417397341 126.904 > 4 102 I 0.83333333333333 0.00000000000000 0.76442417397341 126.904 > 4 103 I 0.16666666666667 0.33333333333333 0.76442417397341 126.904 > 4 104 I 0.50000000000000 0.33333333333333 0.76442417397341 126.904 > 4 105 I 0.83333333333333 0.33333333333333 0.76442417397341 126.904 > 4 106 I 0.16666666666667 0.66666666666667 0.76442417397341 126.904 > 4 107 I 0.50000000000000 0.66666666666667 0.76442417397341 126.904 > 4 108 I 0.83333333333333 0.66666666666667 0.76442417397341 126.904 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0577657 0.0000000 0.0000000 0.0000000 7.0577657 0.0000000 0.0000000 0.0000000 5.9148613 -------------------------- Born effective charges -------------------------- 1 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 2 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 3 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 4 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 ---------------------------------------------------------------------------- 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: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 168 Number of blocks in projector: 174 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: 64 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (168, 164), data: False |-- (16, 16), data: True |-- (40, 38), data: True |-- (48, 48), data: True |-- (64, 62), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.055 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.061 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 168 Number of blocks in projector: 174 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: 64 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (168, 164), data: False |-- (16, 16), data: True |-- (40, 38), data: True |-- (48, 48), data: True |-- (64, 62), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:48:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:48:08]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.322044360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322044360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.354246090000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 3 I 0.00000000000000 0.50000000000000 0.70672747807978 126.904 4 I 0.50000000000000 0.00000000000000 0.29327252192022 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.966133079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966133079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.062738270000001 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.33333333333333 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.66666666666667 0.00000000000000 0.00000000000000 107.868 > 1 4 Ag 0.00000000000000 0.33333333333333 0.00000000000000 107.868 > 1 5 Ag 0.33333333333333 0.33333333333333 0.00000000000000 107.868 > 1 6 Ag 0.66666666666667 0.33333333333333 0.00000000000000 107.868 > 1 7 Ag 0.00000000000000 0.66666666666667 0.00000000000000 107.868 > 1 8 Ag 0.33333333333333 0.66666666666667 0.00000000000000 107.868 > 1 9 Ag 0.66666666666667 0.66666666666667 0.00000000000000 107.868 > 1 10 Ag 0.00000000000000 0.00000000000000 0.33333333333333 107.868 > 1 11 Ag 0.33333333333333 0.00000000000000 0.33333333333333 107.868 > 1 12 Ag 0.66666666666667 0.00000000000000 0.33333333333333 107.868 > 1 13 Ag 0.00000000000000 0.33333333333333 0.33333333333333 107.868 > 1 14 Ag 0.33333333333333 0.33333333333333 0.33333333333333 107.868 > 1 15 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 16 Ag 0.00000000000000 0.66666666666667 0.33333333333333 107.868 > 1 17 Ag 0.33333333333333 0.66666666666667 0.33333333333333 107.868 > 1 18 Ag 0.66666666666667 0.66666666666667 0.33333333333333 107.868 > 1 19 Ag 0.00000000000000 0.00000000000000 0.66666666666667 107.868 > 1 20 Ag 0.33333333333333 0.00000000000000 0.66666666666667 107.868 > 1 21 Ag 0.66666666666667 0.00000000000000 0.66666666666667 107.868 > 1 22 Ag 0.00000000000000 0.33333333333333 0.66666666666667 107.868 > 1 23 Ag 0.33333333333333 0.33333333333333 0.66666666666667 107.868 > 1 24 Ag 0.66666666666667 0.33333333333333 0.66666666666667 107.868 > 1 25 Ag 0.00000000000000 0.66666666666667 0.66666666666667 107.868 > 1 26 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 27 Ag 0.66666666666667 0.66666666666667 0.66666666666667 107.868 > 1 28 Ag 0.16666666666667 0.16666666666667 0.00000000000000 107.868 > 28 29 Ag 0.50000000000000 0.16666666666667 0.00000000000000 107.868 > 28 30 Ag 0.83333333333333 0.16666666666667 0.00000000000000 107.868 > 28 31 Ag 0.16666666666667 0.50000000000000 0.00000000000000 107.868 > 28 32 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 28 33 Ag 0.83333333333333 0.50000000000000 0.00000000000000 107.868 > 28 34 Ag 0.16666666666667 0.83333333333333 0.00000000000000 107.868 > 28 35 Ag 0.50000000000000 0.83333333333333 0.00000000000000 107.868 > 28 36 Ag 0.83333333333333 0.83333333333333 0.00000000000000 107.868 > 28 37 Ag 0.16666666666667 0.16666666666667 0.33333333333333 107.868 > 28 38 Ag 0.50000000000000 0.16666666666667 0.33333333333333 107.868 > 28 39 Ag 0.83333333333333 0.16666666666667 0.33333333333333 107.868 > 28 40 Ag 0.16666666666667 0.50000000000000 0.33333333333333 107.868 > 28 41 Ag 0.50000000000000 0.50000000000000 0.33333333333333 107.868 > 28 42 Ag 0.83333333333333 0.50000000000000 0.33333333333333 107.868 > 28 43 Ag 0.16666666666667 0.83333333333333 0.33333333333333 107.868 > 28 44 Ag 0.50000000000000 0.83333333333333 0.33333333333333 107.868 > 28 45 Ag 0.83333333333333 0.83333333333333 0.33333333333333 107.868 > 28 46 Ag 0.16666666666667 0.16666666666667 0.66666666666667 107.868 > 28 47 Ag 0.50000000000000 0.16666666666667 0.66666666666667 107.868 > 28 48 Ag 0.83333333333333 0.16666666666667 0.66666666666667 107.868 > 28 49 Ag 0.16666666666667 0.50000000000000 0.66666666666667 107.868 > 28 50 Ag 0.50000000000000 0.50000000000000 0.66666666666667 107.868 > 28 51 Ag 0.83333333333333 0.50000000000000 0.66666666666667 107.868 > 28 52 Ag 0.16666666666667 0.83333333333333 0.66666666666667 107.868 > 28 53 Ag 0.50000000000000 0.83333333333333 0.66666666666667 107.868 > 28 54 Ag 0.83333333333333 0.83333333333333 0.66666666666667 107.868 > 28 55 I 0.00000000000000 0.16666666666667 0.23557582602659 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.23557582602659 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.23557582602659 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.23557582602659 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.23557582602659 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.23557582602659 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.23557582602659 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.23557582602659 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.23557582602659 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.56890915935993 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.56890915935993 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.56890915935993 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.56890915935993 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.56890915935993 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.56890915935993 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.56890915935993 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.56890915935993 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.56890915935993 126.904 > 55 73 I 0.00000000000000 0.16666666666667 0.90224249269326 126.904 > 55 74 I 0.33333333333333 0.16666666666667 0.90224249269326 126.904 > 55 75 I 0.66666666666667 0.16666666666667 0.90224249269326 126.904 > 55 76 I 0.00000000000000 0.50000000000000 0.90224249269326 126.904 > 55 77 I 0.33333333333333 0.50000000000000 0.90224249269326 126.904 > 55 78 I 0.66666666666667 0.50000000000000 0.90224249269326 126.904 > 55 79 I 0.00000000000000 0.83333333333333 0.90224249269326 126.904 > 55 80 I 0.33333333333333 0.83333333333333 0.90224249269326 126.904 > 55 81 I 0.66666666666667 0.83333333333333 0.90224249269326 126.904 > 55 82 I 0.16666666666667 0.00000000000000 0.09775750730674 126.904 > 82 83 I 0.50000000000000 0.00000000000000 0.09775750730674 126.904 > 82 84 I 0.83333333333333 0.00000000000000 0.09775750730674 126.904 > 82 85 I 0.16666666666667 0.33333333333333 0.09775750730674 126.904 > 82 86 I 0.50000000000000 0.33333333333333 0.09775750730674 126.904 > 82 87 I 0.83333333333333 0.33333333333333 0.09775750730674 126.904 > 82 88 I 0.16666666666667 0.66666666666667 0.09775750730674 126.904 > 82 89 I 0.50000000000000 0.66666666666667 0.09775750730674 126.904 > 82 90 I 0.83333333333333 0.66666666666667 0.09775750730674 126.904 > 82 91 I 0.16666666666667 0.00000000000000 0.43109084064007 126.904 > 82 92 I 0.50000000000000 0.00000000000000 0.43109084064007 126.904 > 82 93 I 0.83333333333333 0.00000000000000 0.43109084064007 126.904 > 82 94 I 0.16666666666667 0.33333333333333 0.43109084064007 126.904 > 82 95 I 0.50000000000000 0.33333333333333 0.43109084064007 126.904 > 82 96 I 0.83333333333333 0.33333333333333 0.43109084064007 126.904 > 82 97 I 0.16666666666667 0.66666666666667 0.43109084064007 126.904 > 82 98 I 0.50000000000000 0.66666666666667 0.43109084064007 126.904 > 82 99 I 0.83333333333333 0.66666666666667 0.43109084064007 126.904 > 82 100 I 0.16666666666667 0.00000000000000 0.76442417397341 126.904 > 82 101 I 0.50000000000000 0.00000000000000 0.76442417397341 126.904 > 82 102 I 0.83333333333333 0.00000000000000 0.76442417397341 126.904 > 82 103 I 0.16666666666667 0.33333333333333 0.76442417397341 126.904 > 82 104 I 0.50000000000000 0.33333333333333 0.76442417397341 126.904 > 82 105 I 0.83333333333333 0.33333333333333 0.76442417397341 126.904 > 82 106 I 0.16666666666667 0.66666666666667 0.76442417397341 126.904 > 82 107 I 0.50000000000000 0.66666666666667 0.76442417397341 126.904 > 82 108 I 0.83333333333333 0.66666666666667 0.76442417397341 126.904 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0577657 0.0000000 0.0000000 0.0000000 7.0577657 0.0000000 0.0000000 0.0000000 5.9148613 -------------------------- Born effective charges -------------------------- 1 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 2 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 3 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 4 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 ---------------------------------------------------------------------------- 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[ 55, 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:48:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:48:11]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.322044360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.322044360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.354246090000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 3 I 0.00000000000000 0.50000000000000 0.70672747807978 126.904 4 I 0.50000000000000 0.00000000000000 0.29327252192022 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.966133079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.966133079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.062738270000001 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.33333333333333 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.66666666666667 0.00000000000000 0.00000000000000 107.868 > 1 4 Ag 0.00000000000000 0.33333333333333 0.00000000000000 107.868 > 1 5 Ag 0.33333333333333 0.33333333333333 0.00000000000000 107.868 > 1 6 Ag 0.66666666666667 0.33333333333333 0.00000000000000 107.868 > 1 7 Ag 0.00000000000000 0.66666666666667 0.00000000000000 107.868 > 1 8 Ag 0.33333333333333 0.66666666666667 0.00000000000000 107.868 > 1 9 Ag 0.66666666666667 0.66666666666667 0.00000000000000 107.868 > 1 10 Ag 0.00000000000000 0.00000000000000 0.33333333333333 107.868 > 1 11 Ag 0.33333333333333 0.00000000000000 0.33333333333333 107.868 > 1 12 Ag 0.66666666666667 0.00000000000000 0.33333333333333 107.868 > 1 13 Ag 0.00000000000000 0.33333333333333 0.33333333333333 107.868 > 1 14 Ag 0.33333333333333 0.33333333333333 0.33333333333333 107.868 > 1 15 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 16 Ag 0.00000000000000 0.66666666666667 0.33333333333333 107.868 > 1 17 Ag 0.33333333333333 0.66666666666667 0.33333333333333 107.868 > 1 18 Ag 0.66666666666667 0.66666666666667 0.33333333333333 107.868 > 1 19 Ag 0.00000000000000 0.00000000000000 0.66666666666667 107.868 > 1 20 Ag 0.33333333333333 0.00000000000000 0.66666666666667 107.868 > 1 21 Ag 0.66666666666667 0.00000000000000 0.66666666666667 107.868 > 1 22 Ag 0.00000000000000 0.33333333333333 0.66666666666667 107.868 > 1 23 Ag 0.33333333333333 0.33333333333333 0.66666666666667 107.868 > 1 24 Ag 0.66666666666667 0.33333333333333 0.66666666666667 107.868 > 1 25 Ag 0.00000000000000 0.66666666666667 0.66666666666667 107.868 > 1 26 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 27 Ag 0.66666666666667 0.66666666666667 0.66666666666667 107.868 > 1 28 Ag 0.16666666666667 0.16666666666667 0.00000000000000 107.868 > 28 29 Ag 0.50000000000000 0.16666666666667 0.00000000000000 107.868 > 28 30 Ag 0.83333333333333 0.16666666666667 0.00000000000000 107.868 > 28 31 Ag 0.16666666666667 0.50000000000000 0.00000000000000 107.868 > 28 32 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 28 33 Ag 0.83333333333333 0.50000000000000 0.00000000000000 107.868 > 28 34 Ag 0.16666666666667 0.83333333333333 0.00000000000000 107.868 > 28 35 Ag 0.50000000000000 0.83333333333333 0.00000000000000 107.868 > 28 36 Ag 0.83333333333333 0.83333333333333 0.00000000000000 107.868 > 28 37 Ag 0.16666666666667 0.16666666666667 0.33333333333333 107.868 > 28 38 Ag 0.50000000000000 0.16666666666667 0.33333333333333 107.868 > 28 39 Ag 0.83333333333333 0.16666666666667 0.33333333333333 107.868 > 28 40 Ag 0.16666666666667 0.50000000000000 0.33333333333333 107.868 > 28 41 Ag 0.50000000000000 0.50000000000000 0.33333333333333 107.868 > 28 42 Ag 0.83333333333333 0.50000000000000 0.33333333333333 107.868 > 28 43 Ag 0.16666666666667 0.83333333333333 0.33333333333333 107.868 > 28 44 Ag 0.50000000000000 0.83333333333333 0.33333333333333 107.868 > 28 45 Ag 0.83333333333333 0.83333333333333 0.33333333333333 107.868 > 28 46 Ag 0.16666666666667 0.16666666666667 0.66666666666667 107.868 > 28 47 Ag 0.50000000000000 0.16666666666667 0.66666666666667 107.868 > 28 48 Ag 0.83333333333333 0.16666666666667 0.66666666666667 107.868 > 28 49 Ag 0.16666666666667 0.50000000000000 0.66666666666667 107.868 > 28 50 Ag 0.50000000000000 0.50000000000000 0.66666666666667 107.868 > 28 51 Ag 0.83333333333333 0.50000000000000 0.66666666666667 107.868 > 28 52 Ag 0.16666666666667 0.83333333333333 0.66666666666667 107.868 > 28 53 Ag 0.50000000000000 0.83333333333333 0.66666666666667 107.868 > 28 54 Ag 0.83333333333333 0.83333333333333 0.66666666666667 107.868 > 28 55 I 0.00000000000000 0.16666666666667 0.23557582602659 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.23557582602659 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.23557582602659 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.23557582602659 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.23557582602659 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.23557582602659 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.23557582602659 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.23557582602659 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.23557582602659 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.56890915935993 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.56890915935993 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.56890915935993 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.56890915935993 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.56890915935993 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.56890915935993 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.56890915935993 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.56890915935993 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.56890915935993 126.904 > 55 73 I 0.00000000000000 0.16666666666667 0.90224249269326 126.904 > 55 74 I 0.33333333333333 0.16666666666667 0.90224249269326 126.904 > 55 75 I 0.66666666666667 0.16666666666667 0.90224249269326 126.904 > 55 76 I 0.00000000000000 0.50000000000000 0.90224249269326 126.904 > 55 77 I 0.33333333333333 0.50000000000000 0.90224249269326 126.904 > 55 78 I 0.66666666666667 0.50000000000000 0.90224249269326 126.904 > 55 79 I 0.00000000000000 0.83333333333333 0.90224249269326 126.904 > 55 80 I 0.33333333333333 0.83333333333333 0.90224249269326 126.904 > 55 81 I 0.66666666666667 0.83333333333333 0.90224249269326 126.904 > 55 82 I 0.16666666666667 0.00000000000000 0.09775750730674 126.904 > 82 83 I 0.50000000000000 0.00000000000000 0.09775750730674 126.904 > 82 84 I 0.83333333333333 0.00000000000000 0.09775750730674 126.904 > 82 85 I 0.16666666666667 0.33333333333333 0.09775750730674 126.904 > 82 86 I 0.50000000000000 0.33333333333333 0.09775750730674 126.904 > 82 87 I 0.83333333333333 0.33333333333333 0.09775750730674 126.904 > 82 88 I 0.16666666666667 0.66666666666667 0.09775750730674 126.904 > 82 89 I 0.50000000000000 0.66666666666667 0.09775750730674 126.904 > 82 90 I 0.83333333333333 0.66666666666667 0.09775750730674 126.904 > 82 91 I 0.16666666666667 0.00000000000000 0.43109084064007 126.904 > 82 92 I 0.50000000000000 0.00000000000000 0.43109084064007 126.904 > 82 93 I 0.83333333333333 0.00000000000000 0.43109084064007 126.904 > 82 94 I 0.16666666666667 0.33333333333333 0.43109084064007 126.904 > 82 95 I 0.50000000000000 0.33333333333333 0.43109084064007 126.904 > 82 96 I 0.83333333333333 0.33333333333333 0.43109084064007 126.904 > 82 97 I 0.16666666666667 0.66666666666667 0.43109084064007 126.904 > 82 98 I 0.50000000000000 0.66666666666667 0.43109084064007 126.904 > 82 99 I 0.83333333333333 0.66666666666667 0.43109084064007 126.904 > 82 100 I 0.16666666666667 0.00000000000000 0.76442417397341 126.904 > 82 101 I 0.50000000000000 0.00000000000000 0.76442417397341 126.904 > 82 102 I 0.83333333333333 0.00000000000000 0.76442417397341 126.904 > 82 103 I 0.16666666666667 0.33333333333333 0.76442417397341 126.904 > 82 104 I 0.50000000000000 0.33333333333333 0.76442417397341 126.904 > 82 105 I 0.83333333333333 0.33333333333333 0.76442417397341 126.904 > 82 106 I 0.16666666666667 0.66666666666667 0.76442417397341 126.904 > 82 107 I 0.50000000000000 0.66666666666667 0.76442417397341 126.904 > 82 108 I 0.83333333333333 0.66666666666667 0.76442417397341 126.904 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0577657 0.0000000 0.0000000 0.0000000 7.0577657 0.0000000 0.0000000 0.0000000 5.9148613 -------------------------- Born effective charges -------------------------- 1 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 2 Ag 1.3268219 0.0000000 0.0000000 0.0000000 1.3268219 0.0000000 0.0000000 0.0000000 1.0068033 3 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 4 I -1.3268219 0.0000000 0.0000000 0.0000000 -1.3268219 0.0000000 0.0000000 0.0000000 -1.0068033 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 8 ] 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: 0.85, Number of G-points: 303, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.306 ( -0.000 0.000 -0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.289 ( -0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 7.757 0.000 0.000) 7.757 0.213 ( 11.330 0.000 0.000) 11.330 0.414 ( 20.543 0.000 0.000) 20.543 1.087 ( -1.216 0.000 0.000) 1.216 1.166 ( 6.328 0.000 0.000) 6.328 2.114 ( 2.662 0.000 0.000) 2.662 2.250 ( -5.199 0.000 0.000) 5.199 2.794 ( 4.381 0.000 0.000) 4.381 3.272 ( -1.785 0.000 0.000) 1.785 3.300 ( 1.169 0.000 0.000) 1.169 3.631 ( 1.507 0.000 0.000) 1.507 3.817 ( 0.490 0.000 0.000) 0.490 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 7.304 0.000 0.000) 7.304 0.436 ( 11.604 0.000 0.000) 11.604 0.775 ( 16.458 0.000 0.000) 16.458 1.053 ( -2.307 0.000 0.000) 2.307 1.312 ( 7.998 0.000 0.000) 7.998 2.128 ( -7.063 0.000 0.000) 7.063 2.188 ( 4.965 0.000 0.000) 4.965 2.899 ( 6.244 0.000 0.000) 6.244 3.221 ( -3.485 0.000 0.000) 3.485 3.334 ( 2.249 0.000 0.000) 2.249 3.672 ( 2.672 0.000 0.000) 2.672 3.831 ( 0.862 0.000 0.000) 0.862 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 6.676 0.000 0.000) 6.676 0.655 ( 11.016 0.000 0.000) 11.016 1.000 ( -3.193 0.000 0.000) 3.193 1.037 ( 10.522 0.000 0.000) 10.522 1.453 ( 6.308 0.000 0.000) 6.308 1.989 ( -7.106 0.000 0.000) 7.106 2.301 ( 6.670 0.000 0.000) 6.670 3.030 ( 7.292 0.000 0.000) 7.292 3.138 ( -5.020 0.000 0.000) 5.020 3.383 ( 2.704 0.000 0.000) 2.704 3.729 ( 3.160 0.000 0.000) 3.160 3.849 ( 0.974 0.000 0.000) 0.974 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 6.003 0.000 0.000) 6.003 0.856 ( 9.693 0.000 0.000) 9.693 0.931 ( -3.863 0.000 0.000) 3.863 1.179 ( 4.255 0.000 0.000) 4.255 1.552 ( 4.084 0.000 0.000) 4.084 1.860 ( -6.167 0.000 0.000) 6.167 2.441 ( 7.698 0.000 0.000) 7.698 3.029 ( -6.317 0.000 0.000) 6.317 3.175 ( 7.492 0.000 0.000) 7.492 3.429 ( 1.814 0.000 0.000) 1.814 3.789 ( 2.876 0.000 0.000) 2.876 3.866 ( 0.712 0.000 0.000) 0.712 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 5.385 0.000 0.000) 5.385 0.852 ( -4.383 0.000 0.000) 4.383 1.025 ( 7.714 0.000 0.000) 7.714 1.208 ( -1.025 0.000 0.000) 1.025 1.618 ( 3.015 0.000 0.000) 3.015 1.755 ( -4.708 0.000 0.000) 4.708 2.594 ( 8.087 0.000 0.000) 8.087 2.897 ( -7.309 0.000 0.000) 7.309 3.309 ( 6.184 0.000 0.000) 6.184 3.443 ( -0.520 0.000 0.000) 0.520 3.837 ( 2.024 0.000 0.000) 2.024 3.874 ( 0.044 0.000 0.000) 0.044 ======================= Grid point 6 (7/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -4.858 0.000 0.000) 4.858 0.763 ( 4.858 0.000 0.000) 4.858 1.148 ( -4.936 0.000 0.000) 4.936 1.148 ( 4.936 0.000 0.000) 4.936 1.677 ( -3.393 0.000 0.000) 3.393 1.677 ( 3.393 0.000 0.000) 3.393 2.749 ( -7.927 0.000 0.000) 7.927 2.749 ( 7.927 0.000 0.000) 7.927 3.404 ( -3.552 0.000 0.000) 3.552 3.404 ( 3.552 0.000 0.000) 3.552 3.865 ( -0.942 0.000 0.000) 0.942 3.865 ( 0.942 0.000 0.000) 0.942 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 6.999 6.999 0.000) 9.898 0.314 ( 7.654 7.654 0.000) 10.824 0.533 ( 12.977 12.977 0.000) 18.352 1.121 ( 0.986 0.986 0.000) 1.394 1.187 ( 4.171 4.171 0.000) 5.899 1.891 ( -6.030 -6.030 0.000) 8.528 2.525 ( 7.339 7.339 0.000) 10.379 2.740 ( -0.235 -0.235 0.000) 0.332 3.264 ( -1.242 -1.242 0.000) 1.757 3.303 ( 0.697 0.697 0.000) 0.986 3.645 ( 1.462 1.462 0.000) 2.067 3.822 ( 0.522 0.522 0.000) 0.738 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 5.074 9.488 0.000) 10.760 0.454 ( 9.631 2.226 0.000) 9.885 0.821 ( 14.646 5.091 0.000) 15.505 1.103 ( -1.992 4.140 0.000) 4.594 1.318 ( 7.804 1.091 0.000) 7.880 1.846 ( -0.395 -11.750 0.000) 11.756 2.511 ( -3.348 16.223 0.000) 16.565 2.853 ( 8.268 -4.117 0.000) 9.237 3.220 ( -3.221 -0.233 0.000) 3.230 3.331 ( 2.142 -0.085 0.000) 2.143 3.685 ( 2.604 1.350 0.000) 2.933 3.837 ( 0.909 0.602 0.000) 1.090 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 4.977 7.564 0.000) 9.054 0.642 ( 9.543 -0.630 0.000) 9.564 1.057 ( -2.627 4.834 0.000) 5.502 1.059 ( 9.665 2.409 0.000) 9.961 1.457 ( 6.269 0.655 0.000) 6.303 1.835 ( -1.287 -10.021 0.000) 10.103 2.480 ( 0.549 12.660 0.000) 12.672 3.013 ( 8.223 -1.570 0.000) 8.372 3.142 ( -4.743 0.396 0.000) 4.760 3.380 ( 2.687 -0.297 0.000) 2.703 3.741 ( 3.089 1.214 0.000) 3.318 3.856 ( 1.016 0.693 0.000) 1.230 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 4.751 5.473 0.000) 7.248 0.804 ( 6.403 -2.642 0.000) 6.927 1.014 ( -1.014 5.603 0.000) 5.694 1.189 ( 3.833 1.090 0.000) 3.985 1.556 ( 4.047 0.508 0.000) 4.079 1.792 ( -2.999 -5.572 0.000) 6.328 2.533 ( 4.637 8.090 0.000) 9.324 3.039 ( -5.965 1.048 0.000) 6.056 3.169 ( 7.829 -0.537 0.000) 7.848 3.426 ( 1.841 -0.317 0.000) 1.868 3.799 ( 2.811 1.082 0.000) 3.012 3.873 ( 0.740 0.767 0.000) 1.066 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 4.419 3.691 0.000) 5.758 0.845 ( -1.735 -0.387 0.000) 1.778 1.058 ( 5.060 2.910 0.000) 5.837 1.213 ( -1.084 0.560 0.000) 1.220 1.620 ( 2.810 0.264 0.000) 2.822 1.730 ( -3.217 -2.238 0.000) 3.919 2.644 ( 6.641 4.903 0.000) 8.255 2.915 ( -6.817 1.871 0.000) 7.069 3.307 ( 6.269 -0.213 0.000) 6.273 3.441 ( -0.476 -0.251 0.000) 0.539 3.846 ( 1.973 0.968 0.000) 2.198 3.882 ( 0.068 0.823 0.000) 0.826 ======================= Grid point 19 (13/140) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -3.881 2.077 0.000) 4.402 0.785 ( 3.881 2.077 0.000) 4.402 1.157 ( -4.439 0.850 0.000) 4.520 1.157 ( 4.439 0.850 0.000) 4.520 1.672 ( -2.755 -0.480 0.000) 2.797 1.672 ( 2.755 -0.480 0.000) 2.797 2.779 ( -7.147 3.038 0.000) 7.766 2.779 ( 7.147 3.038 0.000) 7.766 3.403 ( -3.537 -0.181 0.000) 3.542 3.403 ( 3.537 -0.181 0.000) 3.542 3.874 ( -0.908 0.883 0.000) 1.266 3.874 ( 0.908 0.883 0.000) 1.266 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.493 5.493 0.000) 7.769 0.574 ( 5.709 5.709 0.000) 8.074 0.968 ( 9.160 9.160 0.000) 12.954 1.157 ( 0.661 0.661 0.000) 0.934 1.377 ( 5.098 5.098 0.000) 7.210 1.709 ( -3.179 -3.179 0.000) 4.496 2.748 ( 0.925 0.925 0.000) 1.308 2.797 ( 6.631 6.631 0.000) 9.378 3.203 ( -1.739 -1.739 0.000) 2.459 3.340 ( 1.148 1.148 0.000) 1.624 3.722 ( 2.433 2.433 0.000) 3.441 3.853 ( 1.035 1.035 0.000) 1.464 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 6.889 1.931 0.000) 7.154 0.661 ( 3.699 6.052 0.000) 7.093 1.130 ( 6.893 4.619 0.000) 8.297 1.141 ( -1.779 3.020 0.000) 3.505 1.486 ( 5.420 2.427 0.000) 5.939 1.689 ( 0.216 -4.823 0.000) 4.828 2.702 ( -1.538 9.658 0.000) 9.780 2.987 ( 9.560 -0.370 0.000) 9.567 3.151 ( -3.585 0.306 0.000) 3.598 3.375 ( 2.312 -0.040 0.000) 2.312 3.775 ( 2.909 2.225 0.000) 3.662 3.874 ( 1.146 1.201 0.000) 1.660 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 370 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 3.099 5.194 0.000) 6.048 0.778 ( 5.575 -0.046 0.000) 5.575 1.107 ( -1.222 3.580 0.000) 3.782 1.220 ( 2.408 1.981 0.000) 3.118 1.573 ( 3.594 1.252 0.000) 3.806 1.694 ( -0.021 -3.997 0.000) 3.997 2.705 ( 1.809 9.073 0.000) 9.252 3.068 ( -4.837 1.982 0.000) 5.227 3.160 ( 8.305 -0.193 0.000) 8.307 3.418 ( 1.807 -0.486 0.000) 1.871 3.830 ( 2.645 2.021 0.000) 3.329 3.894 ( 0.850 1.370 0.000) 1.612 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 2.802 3.926 0.000) 4.823 0.845 ( 1.092 0.497 0.000) 1.200 1.113 ( 2.138 2.378 0.000) 3.198 1.227 ( -1.477 0.725 0.000) 1.646 1.628 ( 2.173 0.447 0.000) 2.219 1.684 ( -0.891 -2.161 0.000) 2.337 2.766 ( 4.288 7.270 0.000) 8.440 2.968 ( -5.491 3.570 0.000) 6.550 3.302 ( 6.333 -0.173 0.000) 6.335 3.434 ( -0.370 -0.486 0.000) 0.611 3.873 ( 1.832 1.836 0.000) 2.593 3.905 ( 0.166 1.523 0.000) 1.532 ======================= Grid point 32 (18/140) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -2.024 2.432 0.000) 3.164 0.831 ( 2.024 2.432 0.000) 3.164 1.175 ( -3.519 0.787 0.000) 3.606 1.175 ( 3.519 0.787 0.000) 3.606 1.662 ( -1.444 -0.584 0.000) 1.558 1.662 ( 1.444 -0.584 0.000) 1.558 2.861 ( -5.413 5.316 0.000) 7.587 2.861 ( 5.413 5.316 0.000) 7.587 3.398 ( -3.436 -0.319 0.000) 3.451 3.398 ( 3.436 -0.319 0.000) 3.451 3.899 ( -0.795 1.672 0.000) 1.851 3.899 ( 0.795 1.672 0.000) 1.851 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 4.097 4.097 0.000) 5.795 0.751 ( 3.529 3.529 0.000) 4.991 1.164 ( -0.262 -0.262 0.000) 0.371 1.214 ( 3.499 3.499 0.000) 4.948 1.545 ( 3.297 3.297 0.000) 4.662 1.641 ( -0.623 -0.623 0.000) 0.881 2.826 ( 3.179 3.179 0.000) 4.495 3.035 ( 5.679 5.679 0.000) 8.032 3.146 ( -1.033 -1.033 0.000) 1.461 3.384 ( 1.052 1.052 0.000) 1.488 3.824 ( 2.692 2.692 0.000) 3.807 3.900 ( 1.354 1.354 0.000) 1.915 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 4.357 2.014 0.000) 4.800 0.807 ( 2.414 3.294 0.000) 4.084 1.147 ( -1.050 0.725 0.000) 1.276 1.252 ( 0.399 1.004 0.000) 1.080 1.601 ( 2.337 1.423 0.000) 2.736 1.644 ( 0.539 -1.272 0.000) 1.382 2.865 ( 1.809 7.240 0.000) 7.462 3.108 ( -2.735 1.893 0.000) 3.326 3.171 ( 7.520 1.702 0.000) 7.710 3.410 ( 1.374 -0.156 0.000) 1.383 3.874 ( 2.441 2.481 0.000) 3.481 3.924 ( 1.062 1.604 0.000) 1.924 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 1.870 2.858 0.000) 3.416 0.865 ( 2.107 1.444 0.000) 2.554 1.141 ( 0.811 0.532 0.000) 0.970 1.233 ( -2.186 -0.283 0.000) 2.205 1.634 ( 1.227 0.193 0.000) 1.242 1.652 ( 0.195 -1.166 0.000) 1.182 2.910 ( 2.877 7.342 0.000) 7.886 3.046 ( -3.632 4.208 0.000) 5.559 3.304 ( 5.935 0.458 0.000) 5.952 3.424 ( -0.267 -0.454 0.000) 0.527 3.914 ( 1.639 2.280 0.000) 2.808 3.938 ( 0.361 1.851 0.000) 1.886 ======================= Grid point 45 (22/140) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.752 2.176 0.000) 2.302 0.875 ( 0.752 2.176 0.000) 2.302 1.180 ( -2.854 -0.319 0.000) 2.872 1.180 ( 2.854 -0.319 0.000) 2.872 1.650 ( -0.441 -0.624 0.000) 0.764 1.650 ( 0.441 -0.624 0.000) 0.764 2.974 ( -3.642 6.050 0.000) 7.061 2.974 ( 3.642 6.050 0.000) 7.061 3.392 ( -3.121 -0.161 0.000) 3.125 3.392 ( 3.121 -0.161 0.000) 3.125 3.936 ( -0.609 2.074 0.000) 2.162 3.936 ( 0.609 2.074 0.000) 2.162 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 2.889 2.889 0.000) 4.085 0.859 ( 2.233 2.233 0.000) 3.159 1.146 ( -0.580 -0.580 0.000) 0.820 1.251 ( -1.123 -1.123 0.000) 1.588 1.623 ( 0.844 0.844 0.000) 1.194 1.634 ( -0.016 -0.016 0.000) 0.023 2.975 ( 4.096 4.096 0.000) 5.792 3.131 ( 0.221 0.221 0.000) 0.313 3.232 ( 4.486 4.486 0.000) 6.344 3.414 ( 0.465 0.465 0.000) 0.657 3.921 ( 2.244 2.244 0.000) 3.173 3.953 ( 1.339 1.339 0.000) 1.893 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.581 2.155 0.000) 2.673 0.898 ( 1.994 1.947 0.000) 2.787 1.139 ( 0.243 -0.598 0.000) 0.645 1.213 ( -2.586 -1.698 0.000) 3.093 1.634 ( 0.325 -0.235 0.000) 0.401 1.636 ( 0.120 -0.578 0.000) 0.591 3.035 ( 2.564 5.332 0.000) 5.917 3.117 ( -1.463 2.903 0.000) 3.251 3.325 ( 4.597 1.842 0.000) 4.952 3.419 ( -0.229 0.025 0.000) 0.231 3.957 ( 1.442 2.056 0.000) 2.511 3.972 ( 0.615 1.616 0.000) 1.729 ======================= Grid point 58 (25/140) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.252 1.959 0.000) 1.975 0.915 ( 0.252 1.959 0.000) 1.975 1.163 ( -2.235 -1.320 0.000) 2.596 1.163 ( 2.235 -1.320 0.000) 2.596 1.637 ( -0.055 -0.701 0.000) 0.704 1.637 ( 0.055 -0.701 0.000) 0.704 3.081 ( -2.186 4.668 0.000) 5.154 3.081 ( 2.186 4.668 0.000) 5.154 3.395 ( -2.451 0.515 0.000) 2.504 3.395 ( 2.451 0.515 0.000) 2.504 3.975 ( -0.390 1.854 0.000) 1.894 3.975 ( 0.390 1.854 0.000) 1.894 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 1.509 1.509 0.000) 2.135 0.934 ( 1.529 1.529 0.000) 2.162 1.127 ( -0.312 -0.312 0.000) 0.441 1.173 ( -2.273 -2.273 0.000) 3.215 1.628 ( -0.299 -0.299 0.000) 0.423 1.628 ( -0.297 -0.297 0.000) 0.421 3.111 ( 2.684 2.684 0.000) 3.795 3.151 ( 0.628 0.628 0.000) 0.888 3.371 ( 2.558 2.558 0.000) 3.618 3.422 ( 0.017 0.017 0.000) 0.024 3.990 ( 1.258 1.258 0.000) 1.779 3.997 ( 0.863 0.863 0.000) 1.221 ======================= Grid point 71 (27/140) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.118 1.405 0.000) 1.410 0.949 ( 0.118 1.405 0.000) 1.410 1.136 ( -1.299 -1.303 0.000) 1.840 1.136 ( 1.299 -1.303 0.000) 1.840 1.625 ( -0.001 -0.511 0.000) 0.511 1.625 ( 0.001 -0.511 0.000) 0.511 3.146 ( -1.032 2.090 0.000) 2.330 3.146 ( 1.032 2.090 0.000) 2.330 3.411 ( -1.350 0.924 0.000) 1.636 3.411 ( 1.350 0.924 0.000) 1.636 4.004 ( -0.185 1.074 0.000) 1.090 4.004 ( 0.185 1.074 0.000) 1.090 ======================= Grid point 90 (28/140) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 3.165 ( -0.000 -0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 0.000 0.000 11.494) 11.494 0.239 ( 0.000 0.000 11.494) 11.494 0.314 ( 0.000 0.000 15.308) 15.308 1.081 ( -0.000 -0.000 -1.764) 1.764 1.081 ( -0.000 -0.000 -1.764) 1.764 2.112 ( -0.000 -0.000 2.365) 2.365 2.112 ( 0.000 0.000 2.365) 2.365 2.309 ( 0.000 0.000 0.322) 0.322 3.278 ( 0.000 0.000 -1.054) 1.054 3.278 ( -0.000 -0.000 -1.054) 1.054 3.588 ( 0.000 0.000 -2.656) 2.656 4.108 ( 0.000 0.000 1.692) 1.692 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 5.972 0.000 5.376) 8.035 0.274 ( 3.367 0.000 9.168) 9.767 0.547 ( 15.341 0.000 9.548) 18.070 1.070 ( -1.117 0.000 -1.677) 2.015 1.171 ( 7.081 0.000 -0.216) 7.084 2.137 ( 2.507 0.000 2.222) 3.350 2.180 ( -2.113 0.000 -5.193) 5.607 2.574 ( 18.682 0.000 -8.612) 20.572 3.261 ( -1.752 0.000 -1.025) 2.030 3.290 ( 1.207 0.000 -1.030) 1.586 3.581 ( 0.097 0.000 -2.784) 2.786 3.997 ( -5.884 0.000 8.215) 10.105 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 4.929 0.000 5.306) 7.242 0.402 ( 10.730 0.000 -1.620) 10.852 0.833 ( 13.466 0.000 4.599) 14.230 1.038 ( -2.156 0.000 -1.456) 2.601 1.324 ( 8.149 0.000 0.917) 8.201 2.099 ( -5.587 0.000 -2.418) 6.088 2.207 ( 4.704 0.000 1.839) 5.051 2.839 ( 10.314 0.000 -4.457) 11.236 3.211 ( -3.422 0.000 -0.941) 3.549 3.324 ( 2.371 0.000 -0.907) 2.539 3.608 ( 2.606 0.000 -3.856) 4.654 3.931 ( -1.643 0.000 6.616) 6.817 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 5.360 0.000 2.398) 5.872 0.612 ( 10.779 0.000 -3.548) 11.348 0.988 ( -3.052 0.000 -1.194) 3.277 1.048 ( 8.568 0.000 0.741) 8.600 1.466 ( 6.300 0.000 1.144) 6.403 1.980 ( -6.403 0.000 -0.736) 6.445 2.315 ( 6.373 0.000 1.322) 6.508 3.016 ( 8.531 0.000 -1.190) 8.614 3.130 ( -4.932 0.000 -0.805) 4.997 3.377 ( 2.935 0.000 -0.596) 2.995 3.672 ( 3.782 0.000 -3.856) 5.401 3.914 ( -0.420 0.000 4.546) 4.565 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 5.322 0.000 0.630) 5.359 0.811 ( 9.710 0.000 -4.101) 10.541 0.922 ( -3.774 0.000 -0.981) 3.899 1.160 ( 3.185 0.000 -1.813) 3.665 1.563 ( 3.853 0.000 0.905) 3.958 1.861 ( -5.820 0.000 0.136) 5.821 2.449 ( 7.421 0.000 0.786) 7.462 3.022 ( -6.205 0.000 -0.622) 6.236 3.175 ( 7.911 0.000 0.106) 7.911 3.428 ( 2.066 0.000 -0.135) 2.070 3.746 ( 3.741 0.000 -2.999) 4.795 3.907 ( -0.436 0.000 2.871) 2.904 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.42 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 5.090 0.000 -0.286) 5.098 0.843 ( -4.331 0.000 -0.839) 4.411 0.982 ( 7.862 0.000 -4.091) 8.863 1.175 ( -1.501 0.000 -3.157) 3.496 1.624 ( 2.844 0.000 0.539) 2.894 1.760 ( -4.617 0.000 0.487) 4.643 2.597 ( 7.858 0.000 0.309) 7.864 2.893 ( -7.169 0.000 -0.385) 7.180 3.314 ( 6.291 0.000 0.526) 6.313 3.447 ( -0.349 0.000 0.287) 0.451 3.813 ( 3.059 0.000 -1.752) 3.525 3.893 ( -1.105 0.000 1.286) 1.695 ======================= Grid point 175 (35/140) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -4.758 0.000 -0.677) 4.806 0.756 ( 4.758 0.000 -0.677) 4.806 1.109 ( -5.177 0.000 -3.788) 6.414 1.109 ( 5.177 0.000 -3.788) 6.414 1.683 ( -3.405 0.000 0.473) 3.438 1.683 ( 3.405 0.000 0.473) 3.438 2.748 ( -7.747 0.000 -0.080) 7.748 2.748 ( 7.747 0.000 -0.080) 7.748 3.410 ( -3.500 0.000 0.532) 3.540 3.410 ( 3.500 0.000 0.532) 3.540 3.862 ( -2.085 0.000 -0.284) 2.105 3.862 ( 2.085 0.000 -0.284) 2.105 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 6.052 6.052 0.242) 8.562 0.397 ( 6.125 6.125 7.135) 11.223 0.635 ( 9.542 9.542 7.561) 15.468 1.133 ( 1.370 1.370 0.618) 2.033 1.171 ( 4.273 4.273 -1.554) 6.239 1.916 ( -5.957 -5.957 2.399) 8.759 2.529 ( 7.297 7.297 0.383) 10.327 2.561 ( 7.456 7.456 -11.639) 15.705 3.252 ( -1.258 -1.258 -1.096) 2.090 3.293 ( 0.774 0.774 -0.913) 1.425 3.586 ( 0.837 0.837 -3.277) 3.484 3.960 ( -2.530 -2.530 7.946) 8.714 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.17 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 9.579 3.098 -2.384) 10.346 0.483 ( 3.715 8.569 4.904) 10.549 0.860 ( 11.746 3.293 3.046) 12.573 1.106 ( -2.016 5.644 0.072) 5.994 1.320 ( 8.349 0.082 0.133) 8.350 1.863 ( -0.941 -10.728 1.674) 10.899 2.492 ( -2.191 15.711 -1.763) 15.960 2.812 ( 11.099 -2.449 -3.043) 11.766 3.209 ( -3.157 -0.318 -1.042) 3.340 3.323 ( 2.243 0.032 -0.783) 2.376 3.621 ( 2.756 1.408 -4.005) 5.062 3.926 ( -0.953 -0.355 6.066) 6.151 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.25 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 3.864 7.950 2.733) 9.252 0.606 ( 9.552 -0.034 -3.139) 10.055 1.017 ( 1.503 2.373 -1.938) 3.413 1.097 ( 3.752 4.800 1.456) 6.264 1.465 ( 6.369 0.054 0.649) 6.402 1.844 ( -1.577 -9.175 0.872) 9.350 2.479 ( 1.128 12.063 -0.032) 12.116 3.003 ( 9.081 -1.132 -0.774) 9.184 3.133 ( -4.606 0.338 -0.874) 4.700 3.375 ( 2.888 -0.231 -0.520) 2.943 3.686 ( 3.724 1.399 -3.785) 5.491 3.917 ( -0.204 0.297 4.275) 4.290 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.33 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 3.968 5.750 0.988) 7.056 0.774 ( 7.043 -1.916 -2.927) 7.864 0.993 ( -1.272 5.178 -1.917) 5.666 1.179 ( 2.659 1.864 -1.133) 3.439 1.563 ( 3.903 0.088 0.559) 3.944 1.798 ( -3.011 -5.188 0.625) 6.031 2.536 ( 4.632 7.800 0.385) 9.079 3.031 ( -5.808 0.876 -0.771) 5.924 3.171 ( 8.111 -0.316 0.296) 8.122 3.425 ( 2.074 -0.300 -0.109) 2.098 3.758 ( 3.657 1.243 -2.890) 4.824 3.913 ( -0.324 0.586 2.743) 2.823 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.42 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 4.002 3.802 -0.125) 5.521 0.831 ( -1.196 -0.618 -1.404) 1.945 1.026 ( 4.810 3.718 -3.010) 6.783 1.188 ( -1.559 1.272 -2.473) 3.188 1.624 ( 2.732 0.019 0.336) 2.753 1.736 ( -3.265 -2.166 0.573) 3.960 2.646 ( 6.467 4.769 0.162) 8.036 2.910 ( -6.667 1.746 -0.500) 6.910 3.313 ( 6.335 -0.140 0.586) 6.363 3.444 ( -0.306 -0.253 0.288) 0.490 3.823 ( 2.978 1.081 -1.660) 3.577 3.900 ( -1.023 0.772 1.255) 1.793 ======================= Grid point 188 (41/140) ======================= q-point: (-0.50 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -3.644 2.009 -0.748) 4.228 0.777 ( 3.644 2.009 -0.748) 4.228 1.126 ( -4.631 1.608 -3.041) 5.769 1.126 ( 4.631 1.608 -3.041) 5.769 1.677 ( -2.850 -0.577 0.394) 2.935 1.677 ( 2.850 -0.577 0.394) 2.935 2.777 ( -6.969 2.929 -0.186) 7.562 2.777 ( 6.969 2.929 -0.186) 7.562 3.408 ( -3.467 -0.164 0.544) 3.513 3.408 ( 3.467 -0.164 0.544) 3.513 3.871 ( -2.009 0.926 -0.241) 2.225 3.871 ( 2.009 0.926 -0.241) 2.225 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 5.896 5.896 -2.442) 8.689 0.624 ( 5.249 5.249 4.609) 8.738 0.966 ( 6.962 6.962 -0.400) 9.854 1.183 ( 1.259 1.259 2.363) 2.959 1.365 ( 5.200 5.200 -1.132) 7.440 1.733 ( -3.301 -3.301 2.345) 5.225 2.713 ( 2.442 2.442 -3.001) 4.575 2.802 ( 6.684 6.684 0.438) 9.463 3.191 ( -1.737 -1.737 -1.170) 2.720 3.334 ( 1.263 1.263 -0.534) 1.865 3.663 ( 2.802 2.802 -4.010) 5.637 3.922 ( 0.022 0.022 4.874) 4.874 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.25 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 6.760 2.467 -2.261) 7.543 0.699 ( 3.144 6.388 3.448) 7.911 1.074 ( 2.814 3.364 -3.214) 5.437 1.192 ( 1.133 4.076 2.608) 4.970 1.481 ( 5.722 1.927 -0.456) 6.055 1.707 ( -0.203 -4.674 1.732) 4.988 2.695 ( -0.865 9.565 -0.621) 9.624 2.987 ( 9.564 0.056 0.038) 9.565 3.141 ( -3.295 0.323 -0.957) 3.447 3.372 ( 2.444 0.064 -0.326) 2.467 3.725 ( 3.520 2.588 -3.490) 5.592 3.926 ( 0.268 0.660 3.626) 3.696 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 3.280 3.563 -0.469) 4.866 0.773 ( 4.748 2.629 0.424) 5.444 1.082 ( -0.452 3.719 -2.342) 4.419 1.224 ( 1.107 2.487 0.246) 2.734 1.571 ( 3.654 0.879 -0.159) 3.762 1.705 ( -0.308 -3.912 1.056) 4.063 2.705 ( 1.900 8.947 -0.008) 9.147 3.055 ( -4.321 1.523 -1.261) 4.752 3.169 ( 8.036 0.323 0.866) 8.089 3.417 ( 1.991 -0.449 -0.038) 2.041 3.793 ( 3.424 2.300 -2.574) 4.862 3.929 ( -0.019 1.097 2.418) 2.656 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.42 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 2.435 3.822 -0.182) 4.536 0.836 ( 1.098 1.245 -0.725) 1.811 1.097 ( 2.365 3.125 -1.695) 4.269 1.217 ( -1.852 1.466 -1.012) 2.570 1.626 ( 2.257 0.226 -0.073) 2.270 1.691 ( -1.128 -2.225 0.583) 2.562 2.765 ( 4.139 7.126 -0.109) 8.242 2.959 ( -5.291 3.332 -0.829) 6.308 3.310 ( 6.277 -0.002 0.787) 6.326 3.437 ( -0.193 -0.471 0.306) 0.594 3.853 ( 2.755 2.015 -1.421) 3.697 3.922 ( -0.784 1.438 1.169) 2.013 ======================= Grid point 201 (46/140) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -1.788 2.644 -0.595) 3.246 0.824 ( 1.788 2.644 -0.595) 3.246 1.161 ( -3.639 1.700 -1.430) 4.264 1.161 ( 3.639 1.700 -1.430) 4.264 1.663 ( -1.654 -0.730 0.178) 1.817 1.663 ( 1.654 -0.730 0.178) 1.817 2.857 ( -5.211 5.140 -0.454) 7.333 2.857 ( 5.211 5.140 -0.454) 7.333 3.404 ( -3.309 -0.261 0.604) 3.374 3.404 ( 3.309 -0.261 0.604) 3.374 3.897 ( -1.788 1.734 -0.137) 2.495 3.897 ( 1.788 1.734 -0.137) 2.495 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 4.308 4.308 -1.725) 6.332 0.790 ( 3.378 3.378 3.643) 6.008 1.125 ( 1.398 1.398 -3.174) 3.740 1.244 ( 1.654 1.654 2.234) 3.235 1.537 ( 3.393 3.393 -0.745) 4.855 1.657 ( -0.924 -0.924 1.493) 1.984 2.821 ( 3.432 3.432 -0.484) 4.878 3.035 ( 4.991 4.991 0.023) 7.058 3.141 ( -0.264 -0.264 -0.457) 0.591 3.383 ( 1.154 1.154 -0.113) 1.636 3.782 ( 3.203 3.203 -2.908) 5.383 3.940 ( 0.782 0.782 2.841) 3.048 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.33 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 4.048 2.789 -1.463) 5.129 0.842 ( 2.277 3.288 3.039) 5.023 1.131 ( -0.209 1.363 -1.659) 2.158 1.259 ( -0.224 0.926 0.742) 1.207 1.595 ( 2.463 1.409 -0.495) 2.880 1.654 ( 0.199 -1.513 0.860) 1.752 2.863 ( 1.815 7.138 -0.222) 7.369 3.084 ( -1.598 1.405 -1.917) 2.864 3.192 ( 6.467 2.246 1.614) 7.033 3.411 ( 1.516 -0.069 0.101) 1.521 3.844 ( 3.098 2.855 -2.089) 4.703 3.953 ( 0.410 1.271 1.984) 2.392 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.42 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 2.399 2.753 -0.714) 3.721 0.877 ( 1.037 2.634 1.455) 3.183 1.138 ( 1.304 1.131 -0.455) 1.785 1.235 ( -2.244 0.189 0.165) 2.258 1.631 ( 1.335 0.149 -0.311) 1.379 1.656 ( -0.071 -1.375 0.314) 1.412 2.906 ( 2.689 7.166 -0.409) 7.664 3.032 ( -3.315 3.894 -1.306) 5.278 3.316 ( 5.688 0.736 1.154) 5.851 3.428 ( -0.074 -0.368 0.404) 0.552 3.898 ( 2.430 2.498 -1.102) 3.655 3.953 ( -0.412 1.718 1.025) 2.043 ======================= Grid point 214 (50/140) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -1.047 2.718 0.145) 2.917 0.876 ( 1.047 2.718 0.145) 2.917 1.182 ( -2.902 0.344 0.058) 2.923 1.182 ( 2.902 0.344 0.058) 2.923 1.649 ( -0.621 -0.749 -0.077) 0.976 1.649 ( 0.621 -0.749 -0.077) 0.976 2.965 ( -3.382 5.824 -0.820) 6.785 2.965 ( 3.382 5.824 -0.820) 6.785 3.400 ( -2.908 -0.021 0.773) 3.009 3.400 ( 2.908 -0.021 0.773) 3.009 3.936 ( -1.450 2.123 -0.030) 2.571 3.936 ( 1.450 2.123 -0.030) 2.571 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 3.229 3.229 -0.758) 4.629 0.894 ( 2.164 2.164 3.298) 4.500 1.141 ( -0.026 -0.026 -0.536) 0.537 1.258 ( -1.051 -1.051 0.744) 1.662 1.618 ( 0.902 0.902 -0.447) 1.352 1.638 ( -0.286 -0.286 0.372) 0.550 2.970 ( 3.944 3.944 -0.476) 5.598 3.104 ( 0.481 0.481 -2.126) 2.232 3.256 ( 4.253 4.253 1.904) 6.308 3.417 ( 0.617 0.617 0.336) 0.935 3.899 ( 2.728 2.728 -1.470) 4.129 3.975 ( 0.899 0.899 1.450) 1.928 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.42 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 2.360 2.782 0.052) 3.648 0.926 ( 1.017 2.332 2.621) 3.653 1.144 ( 0.718 -0.261 0.458) 0.891 1.223 ( -2.397 -1.330 0.952) 2.902 1.630 ( 0.352 -0.295 -0.389) 0.602 1.636 ( -0.046 -0.702 -0.022) 0.704 3.027 ( 2.336 5.098 -0.807) 5.665 3.098 ( -1.104 2.707 -1.742) 3.403 3.343 ( 4.256 2.032 1.556) 4.966 3.426 ( -0.012 0.206 0.660) 0.691 3.945 ( 2.033 2.321 -0.746) 3.174 3.984 ( 0.049 1.396 0.792) 1.606 ======================= Grid point 227 (53/140) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.856 2.604 1.233) 3.005 0.927 ( 0.856 2.604 1.233) 3.005 1.175 ( -2.314 -0.962 1.045) 2.715 1.175 ( 2.314 -0.962 1.045) 2.715 1.634 ( -0.160 -0.785 -0.274) 0.847 1.634 ( 0.160 -0.785 -0.274) 0.847 3.067 ( -1.892 4.429 -1.243) 4.974 3.067 ( 1.892 4.429 -1.243) 4.974 3.407 ( -2.172 0.713 1.079) 2.528 3.407 ( 2.172 0.713 1.079) 2.528 3.975 ( -1.022 1.874 0.034) 2.135 3.975 ( 1.022 1.874 0.034) 2.135 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.42 0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 2.155 2.155 1.105) 3.242 0.963 ( 1.417 1.417 3.025) 3.628 1.138 ( -0.068 -0.068 0.989) 0.994 1.188 ( -2.093 -2.093 1.470) 3.305 1.623 ( -0.297 -0.297 -0.437) 0.606 1.626 ( -0.405 -0.405 -0.249) 0.625 3.099 ( 2.459 2.459 -1.216) 3.684 3.131 ( 0.739 0.739 -1.806) 2.086 3.389 ( 2.443 2.443 1.610) 3.812 3.433 ( 0.227 0.227 1.008) 1.058 3.984 ( 1.577 1.577 -0.360) 2.260 4.004 ( 0.556 0.556 0.455) 0.908 ======================= Grid point 240 (55/140) ======================= q-point: (-0.50 0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.563 1.927 2.291) 3.046 0.973 ( 0.563 1.927 2.291) 3.046 1.151 ( -1.473 -1.248 1.454) 2.417 1.151 ( 1.473 -1.248 1.454) 2.417 1.621 ( -0.119 -0.555 -0.394) 0.691 1.621 ( 0.119 -0.555 -0.394) 0.691 3.129 ( -0.826 1.972 -1.556) 2.644 3.129 ( 0.826 1.972 -1.556) 2.644 3.425 ( -1.142 1.030 1.347) 2.044 3.425 ( 1.142 1.030 1.347) 2.044 4.004 ( -0.530 1.076 0.052) 1.200 4.004 ( 0.530 1.076 0.052) 1.200 ======================= Grid point 259 (56/140) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 0.000 2.835) 2.835 0.993 ( 0.000 0.000 2.835) 2.835 1.137 ( 0.000 0.000 1.444) 1.444 1.137 ( 0.000 0.000 1.444) 1.444 1.615 ( 0.000 0.000 -0.435) 0.435 1.615 ( 0.000 0.000 -0.435) 0.435 3.147 ( 0.000 0.000 -1.643) 1.643 3.147 ( 0.000 0.000 -1.643) 1.643 3.437 ( 0.000 0.000 1.425) 1.425 3.437 ( 0.000 0.000 1.425) 1.425 4.015 ( 0.000 0.000 0.051) 0.051 4.015 ( 0.000 0.000 0.051) 0.051 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 0.000 8.890) 8.890 0.441 ( -0.000 0.000 8.890) 8.890 0.588 ( 0.000 -0.000 12.186) 12.186 1.036 ( -0.000 0.000 -2.613) 2.613 1.036 ( 0.000 0.000 -2.613) 2.613 2.170 ( 0.000 -0.000 3.212) 3.212 2.170 ( 0.000 0.000 3.212) 3.212 2.317 ( 0.000 0.000 0.454) 0.454 3.252 ( 0.000 0.000 -1.485) 1.485 3.252 ( 0.000 0.000 -1.485) 1.485 3.524 ( -0.000 -0.000 -3.503) 3.503 4.147 ( 0.000 0.000 2.010) 2.010 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -1.371 0.000 10.231) 10.322 0.450 ( 0.890 0.000 8.173) 8.221 0.717 ( 10.033 0.000 6.829) 12.136 1.027 ( -0.963 0.000 -2.567) 2.742 1.150 ( 9.463 0.000 -1.570) 9.592 2.124 ( -2.906 0.000 -0.395) 2.933 2.192 ( 2.180 0.000 3.049) 3.748 2.500 ( 14.300 0.000 -1.038) 14.338 3.235 ( -1.691 0.000 -1.462) 2.235 3.263 ( 1.251 0.000 -1.482) 1.939 3.522 ( 0.105 0.000 -3.160) 3.162 4.104 ( -3.546 0.000 3.582) 5.041 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 4.717 0.000 4.913) 6.811 0.476 ( 1.829 0.000 6.286) 6.546 0.910 ( 9.083 0.000 2.369) 9.387 0.999 ( -1.903 0.000 -2.436) 3.092 1.337 ( 9.179 0.000 0.380) 9.187 2.060 ( -4.024 0.000 -1.078) 4.166 2.253 ( 4.138 0.000 2.598) 4.886 2.771 ( 12.941 0.000 -2.184) 13.124 3.187 ( -3.298 0.000 -1.384) 3.577 3.300 ( 2.571 0.000 -1.415) 2.934 3.542 ( 2.166 0.000 -2.993) 3.695 4.039 ( -2.844 0.000 4.264) 5.125 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 2.775 0.000 3.887) 4.776 0.559 ( 8.028 0.000 -0.772) 8.065 0.954 ( -2.779 0.000 -2.234) 3.566 1.049 ( 5.160 0.000 -1.031) 5.262 1.487 ( 6.250 0.000 0.885) 6.313 1.969 ( -5.182 0.000 -0.171) 5.185 2.349 ( 5.696 0.000 1.952) 6.021 2.996 ( 10.548 0.000 -0.644) 10.567 3.109 ( -4.738 0.000 -1.233) 4.896 3.360 ( 3.402 0.000 -1.139) 3.587 3.604 ( 4.095 0.000 -2.996) 5.074 3.995 ( -1.944 0.000 3.431) 3.944 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 3.588 0.000 1.676) 3.960 0.724 ( 8.656 0.000 -3.897) 9.493 0.893 ( -3.524 0.000 -1.966) 4.035 1.108 ( 1.023 0.000 -3.571) 3.714 1.579 ( 3.436 0.000 0.583) 3.485 1.867 ( -5.236 0.000 0.547) 5.265 2.469 ( 6.749 0.000 1.225) 6.860 3.006 ( -5.930 0.000 -0.985) 6.011 3.182 ( 8.767 0.000 0.642) 8.790 3.421 ( 2.692 0.000 -0.571) 2.752 3.691 ( 4.678 0.000 -2.518) 5.313 3.958 ( -1.953 0.000 2.211) 2.950 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 4.114 0.000 0.044) 4.114 0.819 ( -4.049 0.000 -1.591) 4.351 0.883 ( 7.666 0.000 -5.283) 9.310 1.092 ( -2.584 0.000 -5.088) 5.707 1.634 ( 2.687 0.000 0.363) 2.711 1.772 ( -4.591 0.000 0.681) 4.642 2.605 ( 7.265 0.000 0.514) 7.283 2.883 ( -6.796 0.000 -0.615) 6.824 3.330 ( 6.409 0.000 1.029) 6.491 3.452 ( 0.200 0.000 0.146) 0.247 3.779 ( 4.346 0.000 -1.584) 4.626 3.915 ( -2.632 0.000 0.906) 2.784 ======================= Grid point 344 (63/140) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -4.267 0.000 -0.986) 4.380 0.738 ( 4.267 0.000 -0.986) 4.380 1.012 ( -5.555 0.000 -5.624) 7.905 1.012 ( 5.555 0.000 -5.624) 7.905 1.693 ( -3.562 0.000 0.479) 3.594 1.693 ( 3.562 0.000 0.479) 3.594 2.746 ( -7.263 0.000 -0.112) 7.264 2.746 ( 7.263 0.000 -0.112) 7.264 3.423 ( -3.198 0.000 0.763) 3.288 3.423 ( 3.198 0.000 0.763) 3.288 3.855 ( -3.557 0.000 -0.394) 3.579 3.855 ( 3.557 0.000 -0.394) 3.579 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( -0.376 -0.376 8.214) 8.231 0.547 ( 4.593 4.593 7.420) 9.861 0.763 ( 5.464 5.464 4.446) 8.915 1.131 ( 4.522 4.522 -2.308) 6.799 1.134 ( 3.206 3.206 -0.252) 4.540 1.975 ( -5.745 -5.745 3.311) 8.773 2.410 ( 8.249 8.249 -3.843) 12.282 2.539 ( 7.219 7.219 0.608) 10.227 3.224 ( -1.346 -1.346 -1.637) 2.511 3.270 ( 0.955 0.955 -1.280) 1.861 3.525 ( 0.541 0.541 -3.024) 3.120 4.076 ( -2.442 -2.442 4.149) 5.399 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 5.818 0.481 2.378) 6.303 0.597 ( 1.369 8.452 6.023) 10.469 0.902 ( 7.174 0.318 0.555) 7.202 1.101 ( -1.367 8.529 -0.499) 8.653 1.323 ( 9.477 -1.210 0.160) 9.555 1.907 ( -2.149 -8.491 2.528) 9.116 2.458 ( 0.625 13.391 -1.262) 13.465 2.768 ( 12.631 0.007 -1.207) 12.688 3.182 ( -3.021 -0.616 -1.623) 3.484 3.303 ( 2.409 0.390 -1.155) 2.700 3.553 ( 2.479 1.227 -3.023) 4.097 4.029 ( -2.185 -0.969 4.151) 4.790 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 8.171 0.281 -2.033) 8.424 0.622 ( 1.449 8.049 4.108) 9.152 0.978 ( 0.150 1.491 -1.992) 2.493 1.106 ( 2.091 5.953 -0.678) 6.346 1.478 ( 6.476 -0.786 0.643) 6.555 1.868 ( -2.236 -7.363 1.518) 7.843 2.482 ( 2.197 10.586 0.395) 10.818 2.991 ( 10.430 -0.345 -0.262) 10.439 3.110 ( -4.238 0.137 -1.399) 4.465 3.360 ( 3.282 0.037 -0.938) 3.413 3.618 ( 4.155 1.505 -2.958) 5.318 3.993 ( -1.614 -0.136 3.266) 3.645 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 2.238 5.561 1.956) 6.306 0.703 ( 7.351 0.198 -3.595) 8.185 0.951 ( -1.771 4.349 -2.015) 5.110 1.139 ( 0.564 3.331 -2.932) 4.473 1.573 ( 3.618 -0.431 0.447) 3.671 1.815 ( -3.186 -4.445 1.053) 5.569 2.547 ( 4.539 7.109 0.709) 8.464 3.011 ( -5.460 0.511 -1.175) 5.608 3.182 ( 8.725 0.071 0.802) 8.762 3.420 ( 2.632 -0.172 -0.459) 2.678 3.705 ( 4.622 1.465 -2.408) 5.413 3.962 ( -1.740 0.358 2.112) 2.760 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 2.837 4.083 0.532) 5.001 0.792 ( 0.747 -0.433 -2.442) 2.590 0.955 ( 3.274 5.115 -3.656) 7.089 1.120 ( -2.561 2.799 -4.348) 5.771 1.631 ( 2.668 -0.277 0.287) 2.697 1.750 ( -3.492 -2.062 0.751) 4.124 2.651 ( 6.003 4.443 0.312) 7.475 2.897 ( -6.268 1.463 -0.767) 6.482 3.329 ( 6.372 -0.021 1.065) 6.460 3.450 ( 0.213 -0.218 0.183) 0.356 3.791 ( 4.236 1.289 -1.470) 4.665 3.922 ( -2.460 0.725 0.891) 2.715 ======================= Grid point 357 (69/140) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -2.776 2.183 -0.700) 3.600 0.761 ( 2.776 2.183 -0.700) 3.600 1.046 ( -4.845 3.240 -4.785) 7.541 1.046 ( 4.845 3.240 -4.785) 7.541 1.685 ( -3.100 -0.723 0.433) 3.213 1.685 ( 3.100 -0.723 0.433) 3.213 2.773 ( -6.493 2.675 -0.252) 7.027 2.773 ( 6.493 2.675 -0.252) 7.027 3.422 ( -3.147 -0.137 0.769) 3.242 3.422 ( 3.147 -0.137 0.769) 3.242 3.865 ( -3.411 1.035 -0.329) 3.580 3.865 ( 3.411 1.035 -0.329) 3.580 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 4.845 4.845 -0.962) 6.920 0.732 ( 4.470 4.470 5.721) 8.526 0.941 ( 3.667 3.667 -2.352) 5.695 1.237 ( 2.072 2.072 2.777) 4.037 1.337 ( 5.513 5.513 -1.622) 7.963 1.792 ( -3.631 -3.631 3.261) 6.083 2.654 ( 4.623 4.623 -2.573) 7.025 2.814 ( 6.864 6.864 0.844) 9.744 3.159 ( -1.788 -1.788 -1.946) 3.190 3.321 ( 1.562 1.562 -0.716) 2.322 3.592 ( 2.917 2.917 -3.037) 5.122 4.009 ( -1.002 -1.002 3.647) 3.913 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 6.459 2.819 -2.788) 7.579 0.781 ( 1.585 7.118 4.444) 8.540 1.008 ( 2.299 1.937 -3.370) 4.516 1.233 ( -0.599 5.611 1.369) 5.807 1.472 ( 6.433 0.747 -0.332) 6.485 1.750 ( -1.190 -4.495 2.426) 5.244 2.682 ( 0.535 9.225 -0.587) 9.259 2.992 ( 9.200 0.810 0.514) 9.250 3.115 ( -2.375 0.327 -1.646) 2.909 3.363 ( 2.701 0.441 -0.467) 2.777 3.662 ( 4.145 2.969 -2.757) 5.796 3.991 ( -0.858 -0.027 2.812) 2.940 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 5.175 1.579 -2.832) 6.107 0.813 ( 1.791 6.757 2.977) 7.598 1.026 ( 0.282 3.437 -2.956) 4.542 1.221 ( -0.952 4.277 -0.743) 4.444 1.569 ( 3.758 0.197 -0.022) 3.763 1.731 ( -1.063 -3.844 1.435) 4.238 2.705 ( 2.062 8.550 0.078) 8.796 3.025 ( -3.881 0.966 -1.585) 4.302 3.190 ( 8.188 0.911 1.141) 8.317 3.416 ( 2.392 -0.224 -0.167) 2.408 3.746 ( 4.399 2.726 -2.089) 5.581 3.972 ( -1.182 0.724 1.850) 2.312 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 3.028 2.483 -1.228) 4.104 0.837 ( 0.112 4.349 1.176) 4.507 1.050 ( 2.635 4.446 -2.858) 5.905 1.186 ( -2.747 3.509 -2.176) 4.959 1.626 ( 2.389 -0.164 0.027) 2.395 1.704 ( -1.675 -2.400 0.717) 3.013 2.762 ( 3.768 6.734 -0.109) 7.717 2.939 ( -4.817 2.854 -1.155) 5.717 3.331 ( 6.114 0.262 1.187) 6.233 3.444 ( 0.265 -0.366 0.305) 0.545 3.827 ( 3.913 2.348 -1.181) 4.713 3.942 ( -1.994 1.347 0.845) 2.551 ======================= Grid point 370 (74/140) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -1.967 3.347 0.005) 3.883 0.816 ( 1.967 3.347 0.005) 3.883 1.119 ( -3.954 3.808 -2.765) 6.147 1.119 ( 3.954 3.808 -2.765) 6.147 1.668 ( -2.037 -1.021 0.247) 2.292 1.668 ( 2.037 -1.021 0.247) 2.292 2.846 ( -4.712 4.729 -0.614) 6.704 2.846 ( 4.712 4.729 -0.614) 6.704 3.419 ( -2.930 -0.146 0.824) 3.047 3.419 ( 2.930 -0.146 0.824) 3.047 3.894 ( -3.012 1.886 -0.177) 3.558 3.894 ( 3.012 1.886 -0.177) 3.558 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 4.687 4.687 -2.780) 7.188 0.876 ( 3.027 3.027 4.642) 6.315 1.053 ( 2.279 2.279 -3.914) 5.070 1.290 ( 0.589 0.589 2.199) 2.351 1.519 ( 3.637 3.637 -0.918) 5.225 1.693 ( -1.652 -1.652 2.002) 3.077 2.810 ( 3.852 3.852 -0.639) 5.485 3.035 ( 2.919 2.919 -0.031) 4.128 3.130 ( 2.023 2.023 -0.624) 2.929 3.381 ( 1.433 1.433 -0.040) 2.026 3.729 ( 3.882 3.882 -2.293) 5.949 3.991 ( -0.004 -0.004 2.188) 2.188 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 4.743 3.657 -2.119) 6.353 0.915 ( 1.199 3.916 4.029) 5.745 1.086 ( 1.339 2.579 -2.730) 3.987 1.278 ( -1.452 1.443 1.011) 2.284 1.584 ( 2.738 1.230 -0.542) 3.050 1.674 ( -0.586 -2.031 1.141) 2.402 2.857 ( 1.823 6.755 -0.414) 7.009 3.045 ( -1.502 1.061 -1.854) 2.611 3.224 ( 6.597 2.712 1.435) 7.276 3.415 ( 1.802 0.243 0.225) 1.832 3.806 ( 3.972 3.425 -1.613) 5.487 3.988 ( -0.442 0.812 1.493) 1.756 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 3.731 3.579 -0.739) 5.223 0.920 ( -0.822 4.007 2.736) 4.921 1.120 ( 2.449 2.653 -1.393) 3.870 1.237 ( -2.720 1.620 0.026) 3.166 1.624 ( 1.531 -0.082 -0.331) 1.569 1.663 ( -0.651 -1.787 0.407) 1.945 2.895 ( 2.293 6.672 -0.631) 7.083 3.001 ( -2.786 3.398 -1.600) 4.676 3.343 ( 5.320 1.123 1.409) 5.617 3.438 ( 0.338 -0.104 0.557) 0.660 3.878 ( 3.400 2.864 -0.830) 4.522 3.971 ( -1.342 1.558 0.754) 2.190 ======================= Grid point 383 (78/140) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -2.529 3.874 1.001) 4.733 0.886 ( 2.529 3.874 1.001) 4.733 1.178 ( -3.298 2.082 -0.558) 3.940 1.178 ( 3.298 2.082 -0.558) 3.940 1.648 ( -0.978 -1.059 -0.075) 1.443 1.648 ( 0.978 -1.059 -0.075) 1.443 2.946 ( -2.848 5.328 -1.098) 6.140 2.946 ( 2.848 5.328 -1.098) 6.140 3.419 ( -2.451 0.258 1.007) 2.662 3.419 ( 2.451 0.258 1.007) 2.662 3.935 ( -2.433 2.239 -0.025) 3.306 3.935 ( 2.433 2.239 -0.025) 3.306 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 4.294 4.294 -0.901) 6.140 0.972 ( 2.027 2.027 4.159) 5.051 1.122 ( 1.366 1.366 -1.319) 2.340 1.281 ( -0.968 -0.968 1.467) 2.006 1.607 ( 0.959 0.959 -0.640) 1.499 1.648 ( -0.867 -0.867 0.539) 1.339 2.956 ( 3.574 3.574 -0.900) 5.134 3.062 ( 0.487 0.487 -1.979) 2.095 3.293 ( 4.326 4.326 1.701) 6.350 3.427 ( 0.957 0.957 0.607) 1.483 3.873 ( 3.381 3.381 -1.065) 4.898 4.000 ( 0.352 0.352 1.073) 1.183 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.735 4.063 0.567) 5.548 0.990 ( -0.301 3.197 3.520) 4.764 1.151 ( 1.932 0.752 0.144) 2.079 1.248 ( -2.302 -0.447 1.434) 2.749 1.620 ( 0.451 -0.383 -0.554) 0.810 1.636 ( -0.475 -1.088 -0.021) 1.187 3.006 ( 1.938 4.550 -1.245) 5.100 3.060 ( -0.718 2.449 -1.898) 3.181 3.376 ( 3.882 2.283 1.655) 4.798 3.443 ( 0.387 0.602 0.941) 1.182 3.933 ( 2.730 2.681 -0.499) 3.858 3.998 ( -0.591 1.143 0.594) 1.417 ======================= Grid point 396 (81/140) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.443 3.853 2.121) 5.031 0.962 ( 2.443 3.853 2.121) 5.031 1.198 ( -2.708 0.087 1.134) 2.937 1.198 ( 2.708 0.087 1.134) 2.937 1.628 ( -0.388 -1.001 -0.379) 1.139 1.628 ( 0.388 -1.001 -0.379) 1.139 3.038 ( -1.431 3.973 -1.590) 4.512 3.038 ( 1.431 3.973 -1.590) 4.512 3.432 ( -1.708 1.067 1.318) 2.407 3.432 ( 1.708 1.067 1.318) 2.407 3.976 ( -1.718 1.922 0.062) 2.579 3.976 ( 1.718 1.922 0.062) 2.579 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 3.510 3.510 1.924) 5.323 1.036 ( 1.282 1.282 3.965) 4.360 1.160 ( 0.624 0.624 1.087) 1.400 1.225 ( -1.765 -1.765 2.090) 3.255 1.612 ( -0.312 -0.312 -0.588) 0.735 1.619 ( -0.645 -0.645 -0.397) 0.994 3.069 ( 2.088 2.088 -1.687) 3.401 3.091 ( 0.821 0.821 -1.986) 2.301 3.424 ( 2.326 2.326 1.720) 3.713 3.457 ( 0.586 0.586 1.297) 1.539 3.978 ( 1.938 1.938 -0.201) 2.748 4.012 ( 0.222 0.222 0.362) 0.479 ======================= Grid point 409 (83/140) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.852 2.984 3.191) 4.745 1.029 ( 1.852 2.984 3.191) 4.745 1.187 ( -1.981 -1.032 1.945) 2.962 1.187 ( 1.981 -1.032 1.945) 2.962 1.611 ( -0.211 -0.661 -0.562) 0.893 1.611 ( 0.211 -0.661 -0.562) 0.893 3.093 ( -0.570 1.770 -1.901) 2.659 3.093 ( 0.570 1.770 -1.901) 2.659 3.456 ( -0.844 1.204 1.562) 2.145 3.456 ( 0.844 1.204 1.562) 2.145 4.006 ( -0.895 1.079 0.085) 1.405 4.006 ( 0.895 1.079 0.085) 1.405 ======================= Grid point 428 (84/140) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 0.000 3.858) 3.858 1.063 ( 0.000 0.000 3.858) 3.858 1.172 ( 0.000 0.000 1.939) 1.939 1.172 ( 0.000 0.000 1.939) 1.939 1.604 ( 0.000 0.000 -0.619) 0.619 1.604 ( 0.000 0.000 -0.619) 0.619 3.110 ( 0.000 0.000 -1.983) 1.983 3.110 ( 0.000 0.000 -1.983) 1.983 3.469 ( 0.000 0.000 1.632) 1.632 3.469 ( 0.000 0.000 1.632) 1.632 4.016 ( 0.000 0.000 0.085) 0.085 4.016 ( 0.000 0.000 0.085) 0.085 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 -0.000 5.078) 5.078 0.581 ( -0.000 0.000 5.078) 5.078 0.779 ( -0.000 -0.000 6.884) 6.884 0.987 ( -0.000 0.000 -2.097) 2.097 0.987 ( 0.000 0.000 -2.097) 2.097 2.226 ( 0.000 0.000 2.178) 2.178 2.226 ( 0.000 0.000 2.178) 2.178 2.325 ( -0.000 0.000 0.320) 0.320 3.225 ( 0.000 0.000 -1.039) 1.039 3.225 ( 0.000 0.000 -1.039) 1.039 3.463 ( 0.000 0.000 -2.410) 2.410 4.180 ( 0.000 0.000 1.247) 1.247 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.107 0.000 4.942) 4.943 0.588 ( -0.811 0.000 8.699) 8.737 0.790 ( 4.104 0.000 0.254) 4.112 0.978 ( -0.990 0.000 -2.169) 2.384 1.129 ( 11.263 0.000 -0.211) 11.265 2.137 ( -4.765 0.000 1.054) 4.880 2.245 ( 1.923 0.000 2.094) 2.843 2.495 ( 12.399 0.000 0.127) 12.399 3.209 ( -1.666 0.000 -1.039) 1.964 3.237 ( 1.242 0.000 -1.052) 1.627 3.466 ( 0.515 0.000 -2.233) 2.292 4.154 ( -2.390 0.000 1.661) 2.911 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.274 0.000 7.699) 7.704 0.586 ( 0.375 0.000 4.476) 4.492 0.908 ( 6.380 0.000 -2.360) 6.803 0.949 ( -1.901 0.000 -2.332) 3.009 1.344 ( 10.046 0.000 0.437) 10.055 2.056 ( -4.016 0.000 0.394) 4.035 2.299 ( 3.665 0.000 1.846) 4.104 2.748 ( 13.276 0.000 -0.398) 13.282 3.162 ( -3.224 0.000 -1.024) 3.383 3.274 ( 2.644 0.000 -1.064) 2.850 3.491 ( 2.278 0.000 -1.991) 3.025 4.100 ( -2.939 0.000 2.016) 3.564 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.263 0.000 3.827) 5.029 0.598 ( 0.925 0.000 3.578) 3.696 0.905 ( -2.659 0.000 -2.438) 3.607 1.002 ( 3.009 0.000 -3.437) 4.568 1.500 ( 6.075 0.000 0.427) 6.090 1.974 ( -4.610 0.000 0.450) 4.632 2.384 ( 5.079 0.000 1.455) 5.284 2.992 ( 11.833 0.000 0.192) 11.834 3.086 ( -4.575 0.000 -0.955) 4.674 3.337 ( 3.697 0.000 -0.995) 3.829 3.556 ( 4.309 0.000 -1.834) 4.683 4.046 ( -2.753 0.000 1.742) 3.258 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 1.727 0.000 2.248) 2.835 0.685 ( 5.667 0.000 0.115) 5.668 0.848 ( -3.182 0.000 -2.299) 3.925 1.024 ( -0.512 0.000 -4.469) 4.498 1.585 ( 3.159 0.000 0.170) 3.163 1.880 ( -5.048 0.000 0.589) 5.082 2.492 ( 6.072 0.000 0.962) 6.148 2.987 ( -5.642 0.000 -0.788) 5.697 3.199 ( 9.447 0.000 0.929) 9.493 3.407 ( 3.283 0.000 -0.734) 3.364 3.650 ( 5.296 0.000 -1.498) 5.503 3.992 ( -2.961 0.000 1.136) 3.172 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.42 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 2.568 0.000 0.702) 2.662 0.785 ( -3.379 0.000 -1.749) 3.805 0.801 ( 6.029 0.000 -2.582) 6.559 0.988 ( -3.124 0.000 -4.930) 5.836 1.638 ( 2.713 0.000 0.112) 2.715 1.784 ( -4.784 0.000 0.458) 4.806 2.615 ( 6.610 0.000 0.428) 6.624 2.871 ( -6.365 0.000 -0.495) 6.384 3.352 ( 6.267 0.000 1.049) 6.354 3.451 ( 0.967 0.000 -0.179) 0.984 3.753 ( 5.235 0.000 -0.939) 5.319 3.928 ( -3.683 0.000 0.435) 3.709 ======================= Grid point 513 (91/140) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -3.172 0.000 -0.719) 3.252 0.721 ( 3.172 0.000 -0.719) 3.252 0.909 ( -4.987 0.000 -4.305) 6.588 0.909 ( 4.987 0.000 -4.305) 6.588 1.700 ( -3.792 0.000 0.242) 3.799 1.700 ( 3.792 0.000 0.242) 3.799 2.744 ( -6.699 0.000 -0.078) 6.699 2.744 ( 6.699 0.000 -0.078) 6.699 3.437 ( -2.553 0.000 0.547) 2.610 3.437 ( 2.553 0.000 0.547) 2.610 3.848 ( -4.572 0.000 -0.273) 4.580 3.848 ( 4.572 0.000 -0.273) 4.580 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -2.706 -2.706 8.933) 9.718 0.669 ( 3.921 3.921 4.592) 7.200 0.785 ( 1.884 1.884 -2.271) 3.501 1.088 ( 4.785 4.785 -1.876) 7.022 1.140 ( 4.974 4.974 0.914) 7.093 2.033 ( -5.470 -5.470 2.280) 8.065 2.378 ( 6.443 6.443 -0.250) 9.115 2.551 ( 7.185 7.185 0.504) 10.173 3.194 ( -1.526 -1.526 -1.234) 2.486 3.248 ( 1.154 1.154 -0.866) 1.848 3.472 ( 0.769 0.769 -2.107) 2.370 4.134 ( -1.954 -1.954 1.884) 3.344 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.17 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.327 -3.156 6.021) 6.806 0.694 ( -0.129 7.549 3.058) 8.146 0.880 ( 5.707 -1.144 -2.080) 6.181 1.085 ( -1.252 10.581 -1.082) 10.709 1.330 ( 10.036 -1.419 0.529) 10.150 1.953 ( -3.147 -6.723 1.923) 7.669 2.447 ( 2.196 10.850 -0.038) 11.070 2.759 ( 12.502 1.397 0.020) 12.580 3.151 ( -2.940 -1.088 -1.302) 3.395 3.283 ( 2.468 0.875 -0.797) 2.737 3.503 ( 2.555 1.284 -1.926) 3.447 4.089 ( -2.485 -1.110 2.005) 3.380 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.25 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 4.040 -2.454 1.364) 4.920 0.692 ( 0.206 7.394 2.422) 7.783 0.947 ( 0.765 1.330 -0.679) 1.678 1.070 ( -0.140 8.058 -2.744) 8.514 1.489 ( 6.343 -1.050 0.423) 6.443 1.898 ( -2.906 -5.950 1.282) 6.745 2.492 ( 2.835 9.144 0.569) 9.590 2.994 ( 11.330 0.254 0.452) 11.342 3.083 ( -3.929 -0.294 -1.245) 4.132 3.342 ( 3.498 0.475 -0.770) 3.613 3.571 ( 4.429 1.636 -1.759) 5.039 4.042 ( -2.412 -0.373 1.668) 2.957 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.33 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 5.456 -2.113 -1.873) 6.144 0.706 ( 1.291 7.417 1.937) 7.773 0.929 ( -1.844 4.656 0.232) 5.014 1.064 ( -1.021 4.898 -4.568) 6.775 1.580 ( 3.391 -0.538 0.195) 3.439 1.835 ( -3.578 -3.916 0.844) 5.371 2.561 ( 4.336 6.427 0.625) 7.778 2.989 ( -5.166 0.226 -0.896) 5.248 3.200 ( 9.300 0.196 0.917) 9.347 3.409 ( 3.131 0.111 -0.581) 3.186 3.667 ( 5.264 1.682 -1.400) 5.701 3.993 ( -2.687 0.207 1.084) 2.905 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.42 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 2.438 1.460 0.082) 2.842 0.749 ( 2.532 4.003 -1.033) 4.848 0.905 ( 0.232 5.546 -0.977) 5.636 1.024 ( -3.091 4.079 -5.140) 7.254 1.635 ( 2.688 -0.334 0.131) 2.712 1.763 ( -3.846 -2.002 0.493) 4.364 2.657 ( 5.474 4.111 0.285) 6.852 2.882 ( -5.813 1.212 -0.590) 5.967 3.351 ( 6.196 -0.024 1.010) 6.278 3.450 ( 0.902 -0.099 -0.106) 0.914 3.768 ( 5.097 1.495 -0.851) 5.380 3.935 ( -3.438 0.707 0.430) 3.536 ======================= Grid point 526 (97/140) ======================= q-point: (-0.50 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -1.402 3.184 0.242) 3.487 0.756 ( 1.402 3.184 0.242) 3.487 0.952 ( -3.903 4.382 -4.243) 7.242 0.952 ( 3.903 4.382 -4.243) 7.242 1.692 ( -3.345 -0.780 0.240) 3.443 1.692 ( 3.345 -0.780 0.240) 3.443 2.768 ( -5.943 2.436 -0.171) 6.425 2.768 ( 5.943 2.436 -0.171) 6.425 3.436 ( -2.537 -0.130 0.543) 2.598 3.436 ( 2.537 -0.130 0.543) 2.598 3.860 ( -4.363 1.150 -0.224) 4.518 3.860 ( 4.363 1.150 -0.224) 4.518 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.922 0.922 2.007) 2.394 0.829 ( 3.901 3.901 3.769) 6.681 0.877 ( 2.570 2.570 -3.604) 5.118 1.284 ( 2.289 2.289 1.806) 3.707 1.307 ( 5.922 5.922 -1.262) 8.469 1.849 ( -3.970 -3.970 2.300) 6.067 2.619 ( 5.487 5.487 -0.960) 7.819 2.832 ( 7.203 7.203 0.876) 10.224 3.121 ( -2.005 -2.005 -1.704) 3.308 3.309 ( 1.882 1.882 -0.428) 2.696 3.544 ( 3.061 3.061 -1.785) 4.683 4.063 ( -1.493 -1.493 1.839) 2.800 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.25 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 4.658 1.564 -1.421) 5.115 0.847 ( 0.470 7.658 1.480) 7.814 0.958 ( 3.126 0.426 -1.060) 3.328 1.245 ( -2.447 8.116 0.026) 8.478 1.469 ( 6.930 -0.449 0.031) 6.945 1.793 ( -2.150 -4.459 1.739) 5.247 2.674 ( 1.564 8.693 -0.205) 8.835 3.008 ( 8.472 1.386 1.122) 8.658 3.079 ( -1.155 0.151 -1.853) 2.188 3.355 ( 2.846 0.983 -0.295) 3.025 3.619 ( 4.561 3.285 -1.546) 5.830 4.033 ( -1.570 -0.460 1.448) 2.184 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 5.874 1.946 -2.283) 6.596 0.865 ( 1.235 7.989 1.624) 8.245 0.985 ( 0.201 2.134 -0.670) 2.245 1.196 ( -2.771 7.032 -1.637) 7.733 1.570 ( 3.773 -0.269 0.086) 3.784 1.756 ( -1.889 -3.859 1.019) 4.415 2.707 ( 2.140 8.009 0.118) 8.291 2.998 ( -3.766 0.721 -1.070) 3.981 3.210 ( 8.688 1.004 0.851) 8.787 3.412 ( 2.694 0.217 -0.200) 2.710 3.714 ( 5.064 3.106 -1.144) 6.050 4.000 ( -1.964 0.470 0.943) 2.228 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.42 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 5.052 2.692 -0.911) 5.796 0.875 ( -0.919 6.301 2.205) 6.739 0.997 ( 1.913 4.675 -2.048) 5.450 1.134 ( -3.619 6.249 -2.826) 7.755 1.627 ( 2.447 -0.425 0.070) 2.485 1.716 ( -2.218 -2.548 0.472) 3.411 2.761 ( 3.378 6.266 -0.047) 7.119 2.918 ( -4.345 2.495 -0.809) 5.075 3.353 ( 5.888 0.301 0.928) 5.968 3.448 ( 0.773 -0.128 0.096) 0.790 3.809 ( 4.685 2.656 -0.639) 5.424 3.955 ( -2.790 1.303 0.414) 3.107 ======================= Grid point 539 (102/140) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -3.574 4.118 1.130) 5.569 0.828 ( 3.574 4.118 1.130) 5.569 1.059 ( -3.959 5.984 -2.975) 7.767 1.059 ( 3.959 5.984 -2.975) 7.767 1.672 ( -2.316 -1.233 0.168) 2.629 1.672 ( 2.316 -1.233 0.168) 2.629 2.835 ( -4.198 4.333 -0.416) 6.047 2.835 ( 4.198 4.333 -0.416) 6.047 3.433 ( -2.412 -0.065 0.562) 2.477 3.433 ( 2.412 -0.065 0.562) 2.477 3.891 ( -3.808 2.040 -0.112) 4.322 3.891 ( 3.808 2.040 -0.112) 4.322 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 4.905 4.905 -2.266) 7.297 0.955 ( 2.660 2.660 3.023) 4.826 0.983 ( 2.924 2.924 -2.830) 5.011 1.326 ( 0.114 0.114 1.343) 1.352 1.503 ( 3.889 3.889 -0.639) 5.537 1.728 ( -2.363 -2.363 1.416) 3.629 2.799 ( 4.014 4.014 -0.430) 5.693 3.034 ( 0.175 0.175 -0.084) 0.262 3.119 ( 5.016 5.016 -0.410) 7.105 3.381 ( 1.736 1.736 0.071) 2.457 3.694 ( 4.383 4.383 -1.220) 6.318 4.024 ( -0.534 -0.534 1.120) 1.351 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.33 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 6.026 4.838 -1.485) 7.869 0.985 ( 0.841 4.191 2.682) 5.046 1.035 ( 2.249 3.242 -2.039) 4.441 1.294 ( -2.671 2.781 0.491) 3.887 1.575 ( 3.018 0.852 -0.311) 3.151 1.694 ( -1.362 -2.493 0.814) 2.955 2.849 ( 1.816 6.191 -0.370) 6.462 3.016 ( -1.709 1.013 -1.098) 2.270 3.246 ( 7.071 2.868 0.813) 7.673 3.419 ( 1.997 0.675 0.221) 2.120 3.782 ( 4.575 3.874 -0.820) 6.050 4.010 ( -1.005 0.504 0.751) 1.352 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.42 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 5.506 4.745 0.019) 7.269 0.974 ( -2.063 4.282 2.406) 5.327 1.088 ( 3.399 4.304 -1.533) 5.695 1.233 ( -3.531 3.648 -0.435) 5.095 1.619 ( 1.682 -0.421 -0.176) 1.743 1.670 ( -1.206 -2.132 0.293) 2.467 2.884 ( 1.980 6.084 -0.492) 6.417 2.974 ( -2.432 3.123 -1.006) 4.084 3.367 ( 5.105 1.254 0.897) 5.333 3.448 ( 0.673 0.245 0.383) 0.813 3.866 ( 4.023 3.163 -0.405) 5.134 3.982 ( -1.923 1.469 0.376) 2.449 ======================= Grid point 552 (106/140) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -4.139 4.614 1.453) 6.366 0.913 ( 4.139 4.614 1.453) 6.366 1.160 ( -3.890 4.171 -1.033) 5.797 1.160 ( 3.890 4.171 -1.033) 5.797 1.647 ( -1.284 -1.371 -0.028) 1.878 1.647 ( 1.284 -1.371 -0.028) 1.878 2.927 ( -2.435 4.874 -0.743) 5.499 2.927 ( 2.435 4.874 -0.743) 5.499 3.436 ( -2.047 0.473 0.660) 2.202 3.436 ( 2.047 0.473 0.660) 2.202 3.935 ( -3.038 2.352 -0.005) 3.842 3.935 ( 3.038 2.352 -0.005) 3.842 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 5.737 5.737 -0.253) 8.117 1.042 ( 1.919 1.919 2.651) 3.794 1.094 ( 2.660 2.660 -1.335) 3.991 1.308 ( -0.870 -0.870 1.142) 1.679 1.595 ( 0.985 0.985 -0.470) 1.471 1.658 ( -1.439 -1.439 0.401) 2.074 2.938 ( 3.209 3.209 -0.781) 4.605 3.031 ( 0.428 0.428 -1.103) 1.258 3.320 ( 4.485 4.485 0.935) 6.411 3.439 ( 1.244 1.244 0.504) 1.829 3.858 ( 3.830 3.830 -0.501) 5.439 4.016 ( 0.007 0.007 0.535) 0.535 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.42 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 5.149 5.255 0.931) 7.416 1.050 ( -1.151 3.657 2.310) 4.476 1.150 ( 3.238 1.986 -0.232) 3.806 1.273 ( -2.586 0.598 0.968) 2.825 1.610 ( 0.577 -0.504 -0.393) 0.861 1.635 ( -0.912 -1.497 -0.004) 1.753 2.983 ( 1.717 4.033 -0.957) 4.487 3.029 ( -0.602 2.317 -1.113) 2.640 3.403 ( 3.736 2.416 0.962) 4.552 3.460 ( 0.643 0.940 0.664) 1.319 3.926 ( 3.160 2.929 -0.211) 4.314 4.007 ( -0.972 0.996 0.303) 1.424 ======================= Grid point 565 (109/140) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -3.587 4.633 1.792) 6.128 1.003 ( 3.587 4.633 1.792) 6.128 1.215 ( -3.337 1.447 0.521) 3.674 1.215 ( 3.337 1.447 0.521) 3.674 1.621 ( -0.618 -1.244 -0.257) 1.413 1.621 ( 0.618 -1.244 -0.257) 1.413 3.011 ( -1.220 3.611 -1.051) 3.954 3.011 ( 1.220 3.611 -1.051) 3.954 3.454 ( -1.425 1.318 0.829) 2.110 3.454 ( 1.425 1.318 0.829) 2.110 3.977 ( -2.129 1.967 0.054) 2.899 3.977 ( 2.129 1.967 0.054) 2.899 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.42 0.42 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 4.548 4.548 1.679) 6.648 1.104 ( 1.255 1.255 2.626) 3.170 1.176 ( 1.497 1.497 0.493) 2.174 1.262 ( -1.537 -1.537 1.481) 2.631 1.602 ( -0.305 -0.305 -0.427) 0.606 1.612 ( -0.903 -0.903 -0.283) 1.308 3.039 ( 1.885 1.885 -1.196) 2.921 3.059 ( 0.780 0.780 -1.186) 1.620 3.451 ( 2.297 2.297 1.006) 3.400 3.479 ( 0.810 0.810 0.847) 1.425 3.976 ( 2.154 2.154 -0.062) 3.047 4.018 ( 0.029 0.029 0.196) 0.200 ======================= Grid point 578 (111/140) ======================= q-point: (-0.50 0.42 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -2.723 3.757 2.226) 5.146 1.086 ( 2.723 3.757 2.226) 5.146 1.220 ( -2.603 -0.671 1.309) 2.989 1.220 ( 2.603 -0.671 1.309) 2.989 1.601 ( -0.275 -0.771 -0.400) 0.911 1.601 ( 0.275 -0.771 -0.400) 0.911 3.061 ( -0.517 1.623 -1.229) 2.101 3.061 ( 0.517 1.623 -1.229) 2.101 3.481 ( -0.691 1.324 0.956) 1.773 3.481 ( 0.691 1.324 0.956) 1.773 4.007 ( -1.105 1.083 0.069) 1.548 4.007 ( 1.105 1.083 0.069) 1.548 ======================= Grid point 597 (112/140) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 0.000 2.646) 2.646 1.130 ( 0.000 0.000 2.646) 2.646 1.206 ( -0.000 -0.000 1.304) 1.304 1.206 ( 0.000 0.000 1.304) 1.304 1.593 ( 0.000 0.000 -0.441) 0.441 1.593 ( 0.000 0.000 -0.441) 0.441 3.076 ( 0.000 0.000 -1.275) 1.275 3.076 ( 0.000 0.000 -1.275) 1.275 3.496 ( 0.000 0.000 0.994) 0.994 3.496 ( 0.000 0.000 0.994) 0.994 4.018 ( 0.000 0.000 0.069) 0.069 4.018 ( 0.000 0.000 0.069) 0.069 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( -0.000 -0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 -0.000 0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.027 0.000 0.000) 0.027 0.716 ( 7.355 0.000 0.000) 7.355 0.748 ( -5.529 0.000 -0.000) 5.529 0.953 ( -1.107 0.000 0.000) 1.107 1.132 ( 11.734 0.000 0.000) 11.734 2.150 ( -5.217 0.000 0.000) 5.217 2.266 ( 1.840 0.000 0.000) 1.840 2.497 ( 11.963 0.000 0.000) 11.963 3.198 ( -1.669 0.000 0.000) 1.669 3.226 ( 1.229 0.000 0.000) 1.229 3.443 ( 0.655 0.000 0.000) 0.655 4.171 ( -2.106 0.000 0.000) 2.106 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.133 0.000 0.000) 0.133 0.668 ( -2.638 0.000 0.000) 2.638 0.861 ( 6.719 0.000 -0.000) 6.719 0.923 ( -2.061 0.000 0.000) 2.061 1.350 ( 10.084 0.000 0.000) 10.084 2.062 ( -4.170 0.000 0.000) 4.170 2.318 ( 3.500 0.000 0.000) 3.500 2.746 ( 13.336 0.000 0.000) 13.336 3.151 ( -3.211 0.000 0.000) 3.211 3.263 ( 2.642 0.000 0.000) 2.642 3.470 ( 2.374 0.000 0.000) 2.374 4.120 ( -2.922 0.000 0.000) 2.922 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.408 0.000 0.000) 0.408 0.651 ( 0.923 0.000 0.000) 0.923 0.876 ( -2.723 0.000 0.000) 2.723 0.953 ( 2.674 0.000 -0.000) 2.674 1.504 ( 5.914 0.000 0.000) 5.914 1.979 ( -4.535 0.000 0.000) 4.535 2.399 ( 4.842 0.000 0.000) 4.842 2.996 ( 12.283 0.000 0.000) 12.283 3.076 ( -4.519 0.000 0.000) 4.519 3.326 ( 3.750 0.000 0.000) 3.750 3.537 ( 4.433 0.000 0.000) 4.433 4.063 ( -3.003 0.000 0.000) 3.003 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.911 0.000 0.000) 0.911 0.698 ( 3.687 0.000 0.000) 3.687 0.820 ( -2.992 0.000 0.000) 2.992 0.969 ( -0.855 0.000 -0.000) 0.855 1.587 ( 3.060 0.000 0.000) 3.060 1.886 ( -5.078 0.000 0.000) 5.078 2.503 ( 5.788 0.000 0.000) 5.788 2.979 ( -5.518 0.000 0.000) 5.518 3.210 ( 9.711 0.000 0.000) 9.711 3.399 ( 3.472 0.000 0.000) 3.472 3.635 ( 5.554 0.000 0.000) 5.554 4.003 ( -3.309 0.000 0.000) 3.309 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 1.600 0.000 0.000) 1.600 0.763 ( -2.833 0.000 0.000) 2.833 0.780 ( 4.482 0.000 0.000) 4.482 0.930 ( -2.896 0.000 0.000) 2.896 1.639 ( 2.748 0.000 0.000) 2.748 1.788 ( -4.913 0.000 0.000) 4.913 2.620 ( 6.317 0.000 0.000) 6.317 2.866 ( -6.166 0.000 0.000) 6.166 3.363 ( 6.103 0.000 0.000) 6.103 3.448 ( 1.363 0.000 0.000) 1.363 3.744 ( 5.569 0.000 0.000) 5.569 3.932 ( -4.051 0.000 0.000) 4.051 ======================= Grid point 688 (119/140) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.313 0.000 0.000) 2.313 0.713 ( 2.313 0.000 0.000) 2.313 0.863 ( -3.979 0.000 0.000) 3.979 0.863 ( 3.979 0.000 0.000) 3.979 1.702 ( -3.895 0.000 0.000) 3.895 1.702 ( 3.895 0.000 0.000) 3.895 2.744 ( -6.437 0.000 0.000) 6.437 2.744 ( 6.437 0.000 0.000) 6.437 3.443 ( -2.112 0.000 0.000) 2.112 3.443 ( 2.112 0.000 0.000) 2.112 3.846 ( -4.932 0.000 0.000) 4.932 3.846 ( 4.932 0.000 0.000) 4.932 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -5.475 -5.475 0.000) 7.742 0.709 ( 3.168 3.168 -0.000) 4.480 0.716 ( 3.725 3.725 0.000) 5.268 1.068 ( 4.911 4.911 0.000) 6.945 1.153 ( 5.331 5.331 0.000) 7.540 2.057 ( -5.334 -5.334 0.000) 7.544 2.378 ( 5.775 5.775 0.000) 8.168 2.556 ( 7.189 7.189 0.000) 10.167 3.181 ( -1.635 -1.635 0.000) 2.312 3.239 ( 1.249 1.249 0.000) 1.767 3.450 ( 0.876 0.876 0.000) 1.239 4.152 ( -1.803 -1.803 0.000) 2.549 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -2.762 -5.684 0.000) 6.320 0.708 ( -0.117 6.673 -0.000) 6.674 0.858 ( 6.795 -0.304 -0.000) 6.802 1.071 ( -1.721 11.640 0.000) 11.766 1.337 ( 9.931 -1.349 0.000) 10.022 1.973 ( -3.492 -6.132 0.000) 7.057 2.448 ( 2.538 9.892 0.000) 10.213 2.761 ( 12.464 1.814 0.000) 12.596 3.137 ( -2.941 -1.355 0.000) 3.238 3.275 ( 2.467 1.117 0.000) 2.708 3.483 ( 2.642 1.359 0.000) 2.971 4.109 ( -2.539 -1.134 0.000) 2.781 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 1.249 -4.934 0.000) 5.090 0.710 ( 0.412 6.548 0.000) 6.561 0.953 ( 2.916 0.012 0.000) 2.916 1.028 ( -2.599 11.573 0.000) 11.861 1.493 ( 6.188 -1.066 0.000) 6.279 1.911 ( -3.197 -5.481 0.000) 6.345 2.499 ( 2.995 8.573 0.000) 9.081 3.001 ( 11.978 0.615 0.000) 11.994 3.069 ( -4.129 -0.708 0.000) 4.189 3.334 ( 3.516 0.713 0.000) 3.587 3.553 ( 4.569 1.730 0.000) 4.885 4.058 ( -2.667 -0.448 0.000) 2.704 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 4.148 -3.214 0.000) 5.248 0.725 ( 1.114 6.820 0.000) 6.911 0.973 ( -0.607 0.484 0.000) 0.776 0.974 ( -2.862 10.889 -0.000) 11.259 1.581 ( 3.301 -0.514 0.000) 3.340 1.844 ( -3.798 -3.744 0.000) 5.333 2.568 ( 4.222 6.145 0.000) 7.456 2.980 ( -5.056 0.133 0.000) 5.058 3.211 ( 9.554 0.142 0.000) 9.555 3.402 ( 3.281 0.290 0.000) 3.294 3.653 ( 5.523 1.793 0.000) 5.807 4.004 ( -3.015 0.154 0.000) 3.019 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 4.243 -0.709 0.000) 4.302 0.751 ( 1.397 6.968 0.000) 7.106 0.923 ( -2.248 9.150 0.000) 9.422 0.941 ( -2.331 1.172 -0.000) 2.609 1.636 ( 2.708 -0.317 0.000) 2.726 1.768 ( -4.024 -1.982 0.000) 4.486 2.660 ( 5.234 3.969 0.000) 6.569 2.876 ( -5.606 1.120 0.000) 5.717 3.362 ( 6.042 -0.088 0.000) 6.043 3.448 ( 1.247 -0.002 0.000) 1.247 3.759 ( 5.415 1.588 0.000) 5.643 3.939 ( -3.777 0.703 0.000) 3.842 ======================= Grid point 714 (125/140) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.877 4.170 0.000) 4.261 0.763 ( 0.877 4.170 0.000) 4.261 0.904 ( -0.757 4.429 0.000) 4.493 0.904 ( 0.757 4.429 0.000) 4.493 1.695 ( -3.443 -0.785 0.000) 3.531 1.695 ( 3.443 -0.785 0.000) 3.531 2.766 ( -5.692 2.340 0.000) 6.154 2.766 ( 5.692 2.340 0.000) 6.154 3.441 ( -2.146 -0.132 0.000) 2.150 3.441 ( 2.146 -0.132 0.000) 2.150 3.857 ( -4.696 1.200 0.000) 4.847 3.857 ( 4.696 1.200 0.000) 4.847 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -1.843 -1.843 0.000) 2.606 0.833 ( 3.107 3.107 0.000) 4.394 0.868 ( 3.673 3.673 0.000) 5.194 1.293 ( 6.134 6.134 0.000) 8.675 1.302 ( 2.245 2.245 0.000) 3.175 1.873 ( -4.106 -4.106 0.000) 5.806 2.611 ( 5.604 5.604 0.000) 7.925 2.842 ( 7.454 7.454 0.000) 10.541 3.102 ( -2.209 -2.209 0.000) 3.125 3.305 ( 2.017 2.017 0.000) 2.853 3.526 ( 3.169 3.169 0.000) 4.482 4.081 ( -1.637 -1.637 0.000) 2.315 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 3.199 0.269 0.000) 3.210 0.850 ( 0.801 7.048 0.000) 7.093 0.958 ( 3.412 0.615 0.000) 3.467 1.243 ( -3.281 9.510 0.000) 10.060 1.470 ( 7.001 -0.909 0.000) 7.060 1.811 ( -2.542 -4.471 0.000) 5.143 2.673 ( 1.885 8.411 0.000) 8.619 3.028 ( 10.530 2.552 -0.000) 10.835 3.052 ( -3.000 -0.935 0.000) 3.143 3.353 ( 2.865 1.248 0.000) 3.125 3.604 ( 4.739 3.444 0.000) 5.858 4.048 ( -1.810 -0.606 0.000) 1.908 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 6.086 2.117 0.000) 6.444 0.875 ( 1.674 7.840 0.000) 8.017 0.989 ( 0.046 1.238 0.000) 1.239 1.174 ( -3.816 8.995 0.000) 9.771 1.571 ( 3.750 -0.409 0.000) 3.772 1.767 ( -2.249 -3.876 0.000) 4.482 2.709 ( 2.148 7.739 0.000) 8.031 2.987 ( -3.748 0.673 0.000) 3.808 3.219 ( 8.949 0.919 0.000) 8.996 3.409 ( 2.771 0.477 0.000) 2.811 3.702 ( 5.314 3.276 0.000) 6.243 4.009 ( -2.234 0.381 0.000) 2.266 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.299 3.245 0.000) 7.086 0.899 ( -0.234 7.224 0.000) 7.228 0.980 ( 0.284 3.238 0.000) 3.250 1.098 ( -4.014 8.351 0.000) 9.266 1.628 ( 2.455 -0.503 0.000) 2.506 1.721 ( -2.449 -2.598 0.000) 3.570 2.760 ( 3.210 6.048 0.000) 6.847 2.910 ( -4.148 2.380 0.000) 4.782 3.363 ( 5.772 0.232 0.000) 5.776 3.448 ( 0.999 0.032 0.000) 0.999 3.802 ( 4.957 2.786 0.000) 5.687 3.959 ( -3.060 1.292 0.000) 3.321 ======================= Grid point 740 (130/140) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -4.738 4.236 0.000) 6.355 0.844 ( 4.738 4.236 0.000) 6.355 1.024 ( -3.497 7.122 0.000) 7.935 1.024 ( 3.497 7.122 0.000) 7.935 1.674 ( -2.413 -1.301 0.000) 2.742 1.674 ( 2.413 -1.301 0.000) 2.742 2.831 ( -3.981 4.173 0.000) 5.767 2.831 ( 3.981 4.173 0.000) 5.767 3.439 ( -2.136 -0.040 0.000) 2.136 3.439 ( 2.136 -0.040 0.000) 2.136 3.890 ( -4.077 2.105 0.000) 4.588 3.890 ( 4.077 2.105 0.000) 4.588 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 4.955 4.955 0.000) 7.007 0.953 ( 3.235 3.235 0.000) 4.575 0.986 ( 2.493 2.493 0.000) 3.526 1.339 ( -0.022 -0.022 0.000) 0.031 1.497 ( 4.002 4.002 0.000) 5.660 1.743 ( -2.654 -2.654 0.000) 3.753 2.794 ( 4.011 4.011 0.000) 5.672 3.033 ( -1.161 -1.161 0.000) 1.643 3.115 ( 6.466 6.466 0.000) 9.145 3.382 ( 1.863 1.863 0.000) 2.635 3.682 ( 4.585 4.585 0.000) 6.484 4.035 ( -0.719 -0.719 0.000) 1.016 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 6.804 5.506 0.000) 8.753 1.004 ( 2.562 5.282 0.000) 5.870 1.022 ( 0.806 2.221 0.000) 2.362 1.298 ( -3.263 3.598 0.000) 4.857 1.572 ( 3.139 0.639 0.000) 3.203 1.703 ( -1.686 -2.678 0.000) 3.165 2.845 ( 1.806 5.907 0.000) 6.177 3.005 ( -1.792 1.037 0.000) 2.071 3.254 ( 7.280 2.886 0.000) 7.831 3.422 ( 2.051 0.882 0.000) 2.232 3.774 ( 4.792 4.050 0.000) 6.274 4.017 ( -1.196 0.398 0.000) 1.261 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 6.419 5.273 0.000) 8.307 1.000 ( -2.386 3.893 0.000) 4.566 1.071 ( 3.691 5.127 0.000) 6.317 1.227 ( -3.992 4.798 0.000) 6.241 1.617 ( 1.733 -0.579 0.000) 1.827 1.674 ( -1.436 -2.265 0.000) 2.681 2.878 ( 1.874 5.812 0.000) 6.107 2.964 ( -2.315 3.055 0.000) 3.833 3.376 ( 5.040 1.250 0.000) 5.193 3.452 ( 0.789 0.417 0.000) 0.892 3.862 ( 4.232 3.279 0.000) 5.354 3.986 ( -2.114 1.442 0.000) 2.559 ======================= Grid point 766 (134/140) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -4.778 4.662 0.000) 6.675 0.930 ( 4.778 4.662 0.000) 6.675 1.148 ( -4.133 5.265 0.000) 6.693 1.148 ( 4.133 5.265 0.000) 6.693 1.646 ( -1.399 -1.497 0.000) 2.049 1.646 ( 1.399 -1.497 0.000) 2.049 2.919 ( -2.299 4.694 0.000) 5.227 2.919 ( 2.299 4.694 0.000) 5.227 3.443 ( -1.890 0.547 0.000) 1.968 3.443 ( 1.890 0.547 0.000) 1.968 3.935 ( -3.234 2.398 0.000) 4.026 3.935 ( 3.234 2.398 0.000) 4.026 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 6.456 6.456 0.000) 9.130 1.069 ( 1.881 1.881 0.000) 2.660 1.079 ( 3.142 3.142 0.000) 4.444 1.320 ( -0.817 -0.817 0.000) 1.156 1.591 ( 0.993 0.993 0.000) 1.404 1.662 ( -1.679 -1.679 0.000) 2.375 2.930 ( 3.061 3.061 0.000) 4.328 3.020 ( 0.411 0.411 0.000) 0.582 3.329 ( 4.549 4.549 0.000) 6.433 3.444 ( 1.344 1.344 0.000) 1.901 3.853 ( 3.987 3.987 0.000) 5.639 4.021 ( -0.107 -0.107 0.000) 0.151 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 5.703 5.683 0.000) 8.051 1.073 ( -1.318 3.740 0.000) 3.965 1.147 ( 3.755 2.547 0.000) 4.537 1.283 ( -2.803 1.126 0.000) 3.021 1.606 ( 0.638 -0.572 0.000) 0.857 1.635 ( -1.094 -1.671 0.000) 1.997 2.973 ( 1.667 3.831 0.000) 4.178 3.018 ( -0.595 2.276 0.000) 2.352 3.413 ( 3.703 2.457 0.000) 4.444 3.466 ( 0.716 1.063 0.000) 1.282 3.924 ( 3.299 3.015 0.000) 4.469 4.010 ( -1.092 0.950 0.000) 1.447 ======================= Grid point 792 (137/140) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -3.873 4.787 0.000) 6.157 1.022 ( 3.873 4.787 0.000) 6.157 1.219 ( -3.648 2.141 0.000) 4.229 1.219 ( 3.648 2.141 0.000) 4.229 1.618 ( -0.714 -1.354 0.000) 1.531 1.618 ( 0.714 -1.354 0.000) 1.531 3.000 ( -1.193 3.476 0.000) 3.675 3.000 ( 1.193 3.476 0.000) 3.675 3.462 ( -1.343 1.403 0.000) 1.942 3.462 ( 1.343 1.403 0.000) 1.942 3.978 ( -2.257 1.985 0.000) 3.006 3.978 ( 2.257 1.985 0.000) 3.006 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 4.852 4.852 0.000) 6.861 1.131 ( 1.272 1.272 -0.000) 1.799 1.181 ( 1.933 1.933 0.000) 2.733 1.278 ( -1.460 -1.460 0.000) 2.064 1.597 ( -0.297 -0.297 0.000) 0.419 1.609 ( -1.014 -1.014 0.000) 1.434 3.026 ( 1.836 1.836 0.000) 2.597 3.047 ( 0.740 0.740 0.000) 1.046 3.461 ( 2.297 2.297 0.000) 3.248 3.487 ( 0.877 0.877 0.000) 1.240 3.975 ( 2.222 2.222 0.000) 3.143 4.020 ( -0.031 -0.031 0.000) 0.044 ======================= Grid point 818 (139/140) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -2.933 3.986 0.000) 4.949 1.109 ( 2.933 3.986 0.000) 4.949 1.234 ( -2.888 -0.463 0.000) 2.924 1.234 ( 2.888 -0.463 0.000) 2.924 1.597 ( -0.303 -0.819 0.000) 0.873 1.597 ( 0.303 -0.819 0.000) 0.873 3.049 ( -0.537 1.570 -0.000) 1.660 3.049 ( 0.537 1.570 0.000) 1.660 3.491 ( -0.651 1.366 0.000) 1.513 3.491 ( 0.651 1.366 0.000) 1.513 4.008 ( -1.169 1.084 0.000) 1.594 4.008 ( 1.169 1.084 0.000) 1.594 ======================= Grid point 856 (140/140) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.219 ( -0.000 -0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 -0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 15.264 15.264 4.973 0.000 -0.000 0.000 3/13824 20.0 4.568 4.568 1.771 0.000 -0.000 0.000 3/13824 30.0 2.591 2.591 1.028 0.000 -0.000 0.000 3/13824 40.0 1.830 1.830 0.723 0.000 -0.000 0.000 3/13824 50.0 1.430 1.430 0.560 0.000 -0.000 0.000 3/13824 60.0 1.180 1.180 0.459 0.000 -0.000 0.000 3/13824 70.0 1.008 1.008 0.389 0.000 -0.000 0.000 3/13824 80.0 0.880 0.880 0.339 0.000 -0.000 0.000 3/13824 90.0 0.782 0.782 0.300 0.000 -0.000 0.000 3/13824 100.0 0.704 0.704 0.269 0.000 -0.000 0.000 3/13824 110.0 0.640 0.640 0.244 0.000 -0.000 0.000 3/13824 120.0 0.587 0.587 0.224 0.000 -0.000 0.000 3/13824 130.0 0.542 0.542 0.206 0.000 -0.000 0.000 3/13824 140.0 0.503 0.503 0.191 0.000 -0.000 0.000 3/13824 150.0 0.470 0.470 0.178 0.000 -0.000 0.000 3/13824 160.0 0.440 0.440 0.167 0.000 -0.000 0.000 3/13824 170.0 0.414 0.414 0.157 0.000 -0.000 0.000 3/13824 180.0 0.391 0.391 0.149 0.000 -0.000 0.000 3/13824 190.0 0.371 0.371 0.141 0.000 -0.000 0.000 3/13824 200.0 0.352 0.352 0.134 0.000 -0.000 0.000 3/13824 210.0 0.336 0.336 0.127 0.000 -0.000 0.000 3/13824 220.0 0.320 0.320 0.121 0.000 -0.000 0.000 3/13824 230.0 0.307 0.307 0.116 0.000 -0.000 0.000 3/13824 240.0 0.294 0.294 0.111 0.000 -0.000 0.000 3/13824 250.0 0.282 0.282 0.107 0.000 -0.000 0.000 3/13824 260.0 0.271 0.271 0.103 0.000 -0.000 0.000 3/13824 270.0 0.261 0.261 0.099 0.000 -0.000 0.000 3/13824 280.0 0.252 0.252 0.095 0.000 -0.000 0.000 3/13824 290.0 0.243 0.243 0.092 0.000 -0.000 0.000 3/13824 300.0 0.235 0.235 0.089 0.000 -0.000 0.000 3/13824 310.0 0.228 0.228 0.086 0.000 -0.000 0.000 3/13824 320.0 0.220 0.220 0.083 0.000 -0.000 0.000 3/13824 330.0 0.214 0.214 0.081 0.000 -0.000 0.000 3/13824 340.0 0.207 0.207 0.078 0.000 -0.000 0.000 3/13824 350.0 0.202 0.202 0.076 0.000 -0.000 0.000 3/13824 360.0 0.196 0.196 0.074 0.000 -0.000 0.000 3/13824 370.0 0.191 0.191 0.072 0.000 -0.000 0.000 3/13824 380.0 0.186 0.186 0.070 0.000 -0.000 0.000 3/13824 390.0 0.181 0.181 0.068 0.000 -0.000 0.000 3/13824 400.0 0.176 0.176 0.067 0.000 -0.000 0.000 3/13824 410.0 0.172 0.172 0.065 0.000 -0.000 0.000 3/13824 420.0 0.168 0.168 0.064 0.000 -0.000 0.000 3/13824 430.0 0.164 0.164 0.062 0.000 -0.000 0.000 3/13824 440.0 0.160 0.160 0.061 0.000 -0.000 0.000 3/13824 450.0 0.157 0.157 0.059 0.000 -0.000 0.000 3/13824 460.0 0.153 0.153 0.058 0.000 -0.000 0.000 3/13824 470.0 0.150 0.150 0.057 0.000 -0.000 0.000 3/13824 480.0 0.147 0.147 0.056 0.000 -0.000 0.000 3/13824 490.0 0.144 0.144 0.054 0.000 -0.000 0.000 3/13824 500.0 0.141 0.141 0.053 0.000 -0.000 0.000 3/13824 510.0 0.138 0.138 0.052 0.000 -0.000 0.000 3/13824 520.0 0.136 0.136 0.051 0.000 -0.000 0.000 3/13824 530.0 0.133 0.133 0.050 0.000 -0.000 0.000 3/13824 540.0 0.131 0.131 0.049 0.000 -0.000 0.000 3/13824 550.0 0.128 0.128 0.049 0.000 -0.000 0.000 3/13824 560.0 0.126 0.126 0.048 0.000 -0.000 0.000 3/13824 570.0 0.124 0.124 0.047 0.000 -0.000 0.000 3/13824 580.0 0.122 0.122 0.046 0.000 -0.000 0.000 3/13824 590.0 0.120 0.120 0.045 0.000 -0.000 0.000 3/13824 600.0 0.118 0.118 0.044 0.000 -0.000 0.000 3/13824 610.0 0.116 0.116 0.044 0.000 -0.000 0.000 3/13824 620.0 0.114 0.114 0.043 0.000 -0.000 0.000 3/13824 630.0 0.112 0.112 0.042 0.000 -0.000 0.000 3/13824 640.0 0.110 0.110 0.042 0.000 -0.000 0.000 3/13824 650.0 0.109 0.109 0.041 0.000 -0.000 0.000 3/13824 660.0 0.107 0.107 0.040 0.000 -0.000 0.000 3/13824 670.0 0.105 0.105 0.040 0.000 -0.000 0.000 3/13824 680.0 0.104 0.104 0.039 0.000 -0.000 0.000 3/13824 690.0 0.102 0.102 0.039 0.000 -0.000 0.000 3/13824 700.0 0.101 0.101 0.038 0.000 -0.000 0.000 3/13824 710.0 0.099 0.099 0.038 0.000 -0.000 0.000 3/13824 720.0 0.098 0.098 0.037 0.000 -0.000 0.000 3/13824 730.0 0.097 0.097 0.037 0.000 -0.000 0.000 3/13824 740.0 0.095 0.095 0.036 0.000 -0.000 0.000 3/13824 750.0 0.094 0.094 0.036 0.000 -0.000 0.000 3/13824 760.0 0.093 0.093 0.035 0.000 -0.000 0.000 3/13824 770.0 0.092 0.092 0.035 0.000 -0.000 0.000 3/13824 780.0 0.090 0.090 0.034 0.000 -0.000 0.000 3/13824 790.0 0.089 0.089 0.034 0.000 -0.000 0.000 3/13824 800.0 0.088 0.088 0.033 0.000 -0.000 0.000 3/13824 810.0 0.087 0.087 0.033 0.000 -0.000 0.000 3/13824 820.0 0.086 0.086 0.033 0.000 -0.000 0.000 3/13824 830.0 0.085 0.085 0.032 0.000 -0.000 0.000 3/13824 840.0 0.084 0.084 0.032 0.000 -0.000 0.000 3/13824 850.0 0.083 0.083 0.031 0.000 -0.000 0.000 3/13824 860.0 0.082 0.082 0.031 0.000 -0.000 0.000 3/13824 870.0 0.081 0.081 0.031 0.000 -0.000 0.000 3/13824 880.0 0.080 0.080 0.030 0.000 -0.000 0.000 3/13824 890.0 0.079 0.079 0.030 0.000 -0.000 0.000 3/13824 900.0 0.078 0.078 0.030 0.000 -0.000 0.000 3/13824 910.0 0.078 0.078 0.029 0.000 -0.000 0.000 3/13824 920.0 0.077 0.077 0.029 0.000 -0.000 0.000 3/13824 930.0 0.076 0.076 0.029 0.000 -0.000 0.000 3/13824 940.0 0.075 0.075 0.028 0.000 -0.000 0.000 3/13824 950.0 0.074 0.074 0.028 0.000 -0.000 0.000 3/13824 960.0 0.074 0.074 0.028 0.000 -0.000 0.000 3/13824 970.0 0.073 0.073 0.027 0.000 -0.000 0.000 3/13824 980.0 0.072 0.072 0.027 0.000 -0.000 0.000 3/13824 990.0 0.071 0.071 0.027 0.000 -0.000 0.000 3/13824 1000.0 0.071 0.071 0.027 0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m12128.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:48:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|