----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:41:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.675965570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.675965570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.581671800000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 I 0.00000000000000 0.50000000000000 0.65885028690486 126.904 4 I 0.50000000000000 0.00000000000000 0.34114971309514 126.904 *5 Ba 0.50000000000000 0.00000000000000 0.82597680498226 137.327 6 Ba 0.00000000000000 0.50000000000000 0.17402319501774 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.675965570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.675965570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.581671800000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 I 0.00000000000000 0.50000000000000 0.65885028690486 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.34114971309514 126.904 > 4 *5 Ba 0.50000000000000 0.00000000000000 0.82597680498226 137.327 > 5 6 Ba 0.00000000000000 0.50000000000000 0.17402319501774 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.027896710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.027896710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.163343599999999 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 I 0.00000000000000 0.16666666666667 0.32942514345243 126.904 > 3 38 I 0.33333333333333 0.16666666666667 0.32942514345243 126.904 > 3 39 I 0.66666666666667 0.16666666666667 0.32942514345243 126.904 > 3 40 I 0.00000000000000 0.50000000000000 0.32942514345243 126.904 > 3 41 I 0.33333333333333 0.50000000000000 0.32942514345243 126.904 > 3 42 I 0.66666666666667 0.50000000000000 0.32942514345243 126.904 > 3 43 I 0.00000000000000 0.83333333333333 0.32942514345243 126.904 > 3 44 I 0.33333333333333 0.83333333333333 0.32942514345243 126.904 > 3 45 I 0.66666666666667 0.83333333333333 0.32942514345243 126.904 > 3 46 I 0.00000000000000 0.16666666666667 0.82942514345243 126.904 > 3 47 I 0.33333333333333 0.16666666666667 0.82942514345243 126.904 > 3 48 I 0.66666666666667 0.16666666666667 0.82942514345243 126.904 > 3 49 I 0.00000000000000 0.50000000000000 0.82942514345243 126.904 > 3 50 I 0.33333333333333 0.50000000000000 0.82942514345243 126.904 > 3 51 I 0.66666666666667 0.50000000000000 0.82942514345243 126.904 > 3 52 I 0.00000000000000 0.83333333333333 0.82942514345243 126.904 > 3 53 I 0.33333333333333 0.83333333333333 0.82942514345243 126.904 > 3 54 I 0.66666666666667 0.83333333333333 0.82942514345243 126.904 > 3 55 I 0.16666666666667 0.00000000000000 0.17057485654757 126.904 > 4 56 I 0.50000000000000 0.00000000000000 0.17057485654757 126.904 > 4 57 I 0.83333333333333 0.00000000000000 0.17057485654757 126.904 > 4 58 I 0.16666666666667 0.33333333333333 0.17057485654757 126.904 > 4 59 I 0.50000000000000 0.33333333333333 0.17057485654757 126.904 > 4 60 I 0.83333333333333 0.33333333333333 0.17057485654757 126.904 > 4 61 I 0.16666666666667 0.66666666666667 0.17057485654757 126.904 > 4 62 I 0.50000000000000 0.66666666666667 0.17057485654757 126.904 > 4 63 I 0.83333333333333 0.66666666666667 0.17057485654757 126.904 > 4 64 I 0.16666666666667 0.00000000000000 0.67057485654757 126.904 > 4 65 I 0.50000000000000 0.00000000000000 0.67057485654757 126.904 > 4 66 I 0.83333333333333 0.00000000000000 0.67057485654757 126.904 > 4 67 I 0.16666666666667 0.33333333333333 0.67057485654757 126.904 > 4 68 I 0.50000000000000 0.33333333333333 0.67057485654757 126.904 > 4 69 I 0.83333333333333 0.33333333333333 0.67057485654757 126.904 > 4 70 I 0.16666666666667 0.66666666666667 0.67057485654757 126.904 > 4 71 I 0.50000000000000 0.66666666666667 0.67057485654757 126.904 > 4 72 I 0.83333333333333 0.66666666666667 0.67057485654757 126.904 > 4 *73 Ba 0.16666666666667 0.00000000000000 0.41298840249113 137.327 > 5 74 Ba 0.50000000000000 0.00000000000000 0.41298840249113 137.327 > 5 75 Ba 0.83333333333333 0.00000000000000 0.41298840249113 137.327 > 5 76 Ba 0.16666666666667 0.33333333333333 0.41298840249113 137.327 > 5 77 Ba 0.50000000000000 0.33333333333333 0.41298840249113 137.327 > 5 78 Ba 0.83333333333333 0.33333333333333 0.41298840249113 137.327 > 5 79 Ba 0.16666666666667 0.66666666666667 0.41298840249113 137.327 > 5 80 Ba 0.50000000000000 0.66666666666667 0.41298840249113 137.327 > 5 81 Ba 0.83333333333333 0.66666666666667 0.41298840249113 137.327 > 5 82 Ba 0.16666666666667 0.00000000000000 0.91298840249113 137.327 > 5 83 Ba 0.50000000000000 0.00000000000000 0.91298840249113 137.327 > 5 84 Ba 0.83333333333333 0.00000000000000 0.91298840249113 137.327 > 5 85 Ba 0.16666666666667 0.33333333333333 0.91298840249113 137.327 > 5 86 Ba 0.50000000000000 0.33333333333333 0.91298840249113 137.327 > 5 87 Ba 0.83333333333333 0.33333333333333 0.91298840249113 137.327 > 5 88 Ba 0.16666666666667 0.66666666666667 0.91298840249113 137.327 > 5 89 Ba 0.50000000000000 0.66666666666667 0.91298840249113 137.327 > 5 90 Ba 0.83333333333333 0.66666666666667 0.91298840249113 137.327 > 5 91 Ba 0.00000000000000 0.16666666666667 0.08701159750887 137.327 > 6 92 Ba 0.33333333333333 0.16666666666667 0.08701159750887 137.327 > 6 93 Ba 0.66666666666667 0.16666666666667 0.08701159750887 137.327 > 6 94 Ba 0.00000000000000 0.50000000000000 0.08701159750887 137.327 > 6 95 Ba 0.33333333333333 0.50000000000000 0.08701159750887 137.327 > 6 96 Ba 0.66666666666667 0.50000000000000 0.08701159750887 137.327 > 6 97 Ba 0.00000000000000 0.83333333333333 0.08701159750887 137.327 > 6 98 Ba 0.33333333333333 0.83333333333333 0.08701159750887 137.327 > 6 99 Ba 0.66666666666667 0.83333333333333 0.08701159750887 137.327 > 6 100 Ba 0.00000000000000 0.16666666666667 0.58701159750887 137.327 > 6 101 Ba 0.33333333333333 0.16666666666667 0.58701159750887 137.327 > 6 102 Ba 0.66666666666667 0.16666666666667 0.58701159750887 137.327 > 6 103 Ba 0.00000000000000 0.50000000000000 0.58701159750887 137.327 > 6 104 Ba 0.33333333333333 0.50000000000000 0.58701159750887 137.327 > 6 105 Ba 0.66666666666667 0.50000000000000 0.58701159750887 137.327 > 6 106 Ba 0.00000000000000 0.83333333333333 0.58701159750887 137.327 > 6 107 Ba 0.33333333333333 0.83333333333333 0.58701159750887 137.327 > 6 108 Ba 0.66666666666667 0.83333333333333 0.58701159750887 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8510598 0.0000000 0.0000000 0.0000000 4.8510598 0.0000000 0.0000000 0.0000000 4.8797318 -------------------------- Born effective charges -------------------------- 1 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 2 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 3 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 4 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 5 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 6 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:41:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:41:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.675965570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.675965570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.581671800000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 I 0.00000000000000 0.50000000000000 0.65885028690486 126.904 4 I 0.50000000000000 0.00000000000000 0.34114971309514 126.904 5 Ba 0.50000000000000 0.00000000000000 0.82597680498226 137.327 6 Ba 0.00000000000000 0.50000000000000 0.17402319501774 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.027896710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.027896710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.163343599999999 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 I 0.00000000000000 0.16666666666667 0.32942514345243 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.32942514345243 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.32942514345243 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.32942514345243 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.32942514345243 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.32942514345243 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.32942514345243 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.32942514345243 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.32942514345243 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.82942514345243 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.82942514345243 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.82942514345243 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.82942514345243 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.82942514345243 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.82942514345243 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.82942514345243 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.82942514345243 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.82942514345243 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.17057485654757 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.17057485654757 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.17057485654757 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.17057485654757 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.17057485654757 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.17057485654757 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.17057485654757 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.17057485654757 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.17057485654757 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.67057485654757 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.67057485654757 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.67057485654757 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.67057485654757 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.67057485654757 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.67057485654757 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.67057485654757 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.67057485654757 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.67057485654757 126.904 > 55 73 Ba 0.16666666666667 0.00000000000000 0.41298840249113 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.41298840249113 137.327 > 73 75 Ba 0.83333333333333 0.00000000000000 0.41298840249113 137.327 > 73 76 Ba 0.16666666666667 0.33333333333333 0.41298840249113 137.327 > 73 77 Ba 0.50000000000000 0.33333333333333 0.41298840249113 137.327 > 73 78 Ba 0.83333333333333 0.33333333333333 0.41298840249113 137.327 > 73 79 Ba 0.16666666666667 0.66666666666667 0.41298840249113 137.327 > 73 80 Ba 0.50000000000000 0.66666666666667 0.41298840249113 137.327 > 73 81 Ba 0.83333333333333 0.66666666666667 0.41298840249113 137.327 > 73 82 Ba 0.16666666666667 0.00000000000000 0.91298840249113 137.327 > 73 83 Ba 0.50000000000000 0.00000000000000 0.91298840249113 137.327 > 73 84 Ba 0.83333333333333 0.00000000000000 0.91298840249113 137.327 > 73 85 Ba 0.16666666666667 0.33333333333333 0.91298840249113 137.327 > 73 86 Ba 0.50000000000000 0.33333333333333 0.91298840249113 137.327 > 73 87 Ba 0.83333333333333 0.33333333333333 0.91298840249113 137.327 > 73 88 Ba 0.16666666666667 0.66666666666667 0.91298840249113 137.327 > 73 89 Ba 0.50000000000000 0.66666666666667 0.91298840249113 137.327 > 73 90 Ba 0.83333333333333 0.66666666666667 0.91298840249113 137.327 > 73 91 Ba 0.00000000000000 0.16666666666667 0.08701159750887 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.08701159750887 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.08701159750887 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.08701159750887 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.08701159750887 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.08701159750887 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.08701159750887 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.08701159750887 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.08701159750887 137.327 > 91 100 Ba 0.00000000000000 0.16666666666667 0.58701159750887 137.327 > 91 101 Ba 0.33333333333333 0.16666666666667 0.58701159750887 137.327 > 91 102 Ba 0.66666666666667 0.16666666666667 0.58701159750887 137.327 > 91 103 Ba 0.00000000000000 0.50000000000000 0.58701159750887 137.327 > 91 104 Ba 0.33333333333333 0.50000000000000 0.58701159750887 137.327 > 91 105 Ba 0.66666666666667 0.50000000000000 0.58701159750887 137.327 > 91 106 Ba 0.00000000000000 0.83333333333333 0.58701159750887 137.327 > 91 107 Ba 0.33333333333333 0.83333333333333 0.58701159750887 137.327 > 91 108 Ba 0.66666666666667 0.83333333333333 0.58701159750887 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8510598 0.0000000 0.0000000 0.0000000 4.8510598 0.0000000 0.0000000 0.0000000 4.8797318 -------------------------- Born effective charges -------------------------- 1 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 2 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 3 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 4 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 5 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 6 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:41:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:41:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.675965570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.675965570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.581671800000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 I 0.00000000000000 0.50000000000000 0.65885028690486 126.904 4 I 0.50000000000000 0.00000000000000 0.34114971309514 126.904 5 Ba 0.50000000000000 0.00000000000000 0.82597680498226 137.327 6 Ba 0.00000000000000 0.50000000000000 0.17402319501774 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.027896710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.027896710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.163343599999999 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 I 0.00000000000000 0.16666666666667 0.32942514345243 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.32942514345243 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.32942514345243 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.32942514345243 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.32942514345243 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.32942514345243 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.32942514345243 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.32942514345243 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.32942514345243 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.82942514345243 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.82942514345243 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.82942514345243 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.82942514345243 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.82942514345243 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.82942514345243 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.82942514345243 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.82942514345243 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.82942514345243 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.17057485654757 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.17057485654757 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.17057485654757 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.17057485654757 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.17057485654757 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.17057485654757 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.17057485654757 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.17057485654757 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.17057485654757 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.67057485654757 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.67057485654757 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.67057485654757 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.67057485654757 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.67057485654757 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.67057485654757 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.67057485654757 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.67057485654757 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.67057485654757 126.904 > 55 73 Ba 0.16666666666667 0.00000000000000 0.41298840249113 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.41298840249113 137.327 > 73 75 Ba 0.83333333333333 0.00000000000000 0.41298840249113 137.327 > 73 76 Ba 0.16666666666667 0.33333333333333 0.41298840249113 137.327 > 73 77 Ba 0.50000000000000 0.33333333333333 0.41298840249113 137.327 > 73 78 Ba 0.83333333333333 0.33333333333333 0.41298840249113 137.327 > 73 79 Ba 0.16666666666667 0.66666666666667 0.41298840249113 137.327 > 73 80 Ba 0.50000000000000 0.66666666666667 0.41298840249113 137.327 > 73 81 Ba 0.83333333333333 0.66666666666667 0.41298840249113 137.327 > 73 82 Ba 0.16666666666667 0.00000000000000 0.91298840249113 137.327 > 73 83 Ba 0.50000000000000 0.00000000000000 0.91298840249113 137.327 > 73 84 Ba 0.83333333333333 0.00000000000000 0.91298840249113 137.327 > 73 85 Ba 0.16666666666667 0.33333333333333 0.91298840249113 137.327 > 73 86 Ba 0.50000000000000 0.33333333333333 0.91298840249113 137.327 > 73 87 Ba 0.83333333333333 0.33333333333333 0.91298840249113 137.327 > 73 88 Ba 0.16666666666667 0.66666666666667 0.91298840249113 137.327 > 73 89 Ba 0.50000000000000 0.66666666666667 0.91298840249113 137.327 > 73 90 Ba 0.83333333333333 0.66666666666667 0.91298840249113 137.327 > 73 91 Ba 0.00000000000000 0.16666666666667 0.08701159750887 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.08701159750887 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.08701159750887 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.08701159750887 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.08701159750887 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.08701159750887 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.08701159750887 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.08701159750887 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.08701159750887 137.327 > 91 100 Ba 0.00000000000000 0.16666666666667 0.58701159750887 137.327 > 91 101 Ba 0.33333333333333 0.16666666666667 0.58701159750887 137.327 > 91 102 Ba 0.66666666666667 0.16666666666667 0.58701159750887 137.327 > 91 103 Ba 0.00000000000000 0.50000000000000 0.58701159750887 137.327 > 91 104 Ba 0.33333333333333 0.50000000000000 0.58701159750887 137.327 > 91 105 Ba 0.66666666666667 0.50000000000000 0.58701159750887 137.327 > 91 106 Ba 0.00000000000000 0.83333333333333 0.58701159750887 137.327 > 91 107 Ba 0.33333333333333 0.83333333333333 0.58701159750887 137.327 > 91 108 Ba 0.66666666666667 0.83333333333333 0.58701159750887 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8510598 0.0000000 0.0000000 0.0000000 4.8510598 0.0000000 0.0000000 0.0000000 4.8797318 -------------------------- Born effective charges -------------------------- 1 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 2 H -1.1447427 0.0000000 0.0000000 0.0000000 -1.1447427 0.0000000 0.0000000 0.0000000 -1.0337789 3 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 4 I -1.3184607 0.0000000 0.0000000 0.0000000 -1.3184607 0.0000000 0.0000000 0.0000000 -1.4107505 5 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 6 Ba 2.4632034 0.0000000 0.0000000 0.0000000 2.4632034 0.0000000 0.0000000 0.0000000 2.4445294 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 -0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 -0.000 -0.000) 0.000 2.165 ( -0.000 0.000 0.000) 0.000 2.619 ( 0.000 -0.000 -0.000) 0.000 2.619 ( -0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 21.100 ( 0.000 -0.000 0.000) 0.000 21.100 ( -0.000 0.000 0.000) 0.000 21.553 ( 0.000 -0.000 0.000) 0.000 21.638 ( -0.000 0.000 0.000) 0.000 21.638 ( -0.000 0.000 0.000) 0.000 23.918 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 18.564 0.000 0.000) 18.564 0.409 ( 21.030 0.000 0.000) 21.030 0.612 ( 30.831 0.000 0.000) 30.831 1.810 ( -4.478 0.000 0.000) 4.478 1.886 ( 2.093 0.000 0.000) 2.093 2.118 ( -4.657 0.000 0.000) 4.657 2.258 ( 8.339 0.000 0.000) 8.339 2.614 ( -0.575 0.000 0.000) 0.575 2.785 ( -4.298 0.000 0.000) 4.298 3.015 ( -2.914 0.000 0.000) 2.914 3.060 ( 1.866 0.000 0.000) 1.866 3.156 ( 4.150 0.000 0.000) 4.150 21.107 ( 0.743 0.000 0.000) 0.743 21.539 ( -1.323 0.000 0.000) 1.323 21.639 ( 0.001 0.000 0.000) 0.001 21.699 ( 5.918 0.000 0.000) 5.918 23.838 ( -7.870 0.000 0.000) 7.870 24.271 ( -5.619 0.000 0.000) 5.619 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 18.210 0.000 0.000) 18.210 0.817 ( 20.798 0.000 0.000) 20.798 1.185 ( 27.623 0.000 0.000) 27.623 1.721 ( -4.313 0.000 0.000) 4.313 1.945 ( 3.857 0.000 0.000) 3.857 1.995 ( -7.595 0.000 0.000) 7.595 2.433 ( 8.546 0.000 0.000) 8.546 2.595 ( -1.354 0.000 0.000) 1.354 2.677 ( -6.621 0.000 0.000) 6.621 2.929 ( -5.838 0.000 0.000) 5.838 3.121 ( 4.485 0.000 0.000) 4.485 3.253 ( 5.548 0.000 0.000) 5.548 21.132 ( 1.864 0.000 0.000) 1.864 21.511 ( -1.257 0.000 0.000) 1.257 21.634 ( -0.593 0.000 0.000) 0.593 21.840 ( 7.523 0.000 0.000) 7.523 23.639 ( -11.700 0.000 0.000) 11.700 24.116 ( -10.055 0.000 0.000) 10.055 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 15.885 0.000 0.000) 15.885 1.215 ( 20.143 0.000 0.000) 20.143 1.656 ( -1.879 0.000 0.000) 1.879 1.657 ( 18.028 0.000 0.000) 18.028 1.850 ( -4.432 0.000 0.000) 4.432 2.032 ( 4.912 0.000 0.000) 4.912 2.532 ( -8.136 0.000 0.000) 8.136 2.559 ( -2.377 0.000 0.000) 2.377 2.561 ( 4.208 0.000 0.000) 4.208 2.788 ( -8.644 0.000 0.000) 8.644 3.236 ( 7.128 0.000 0.000) 7.128 3.363 ( 5.480 0.000 0.000) 5.480 21.182 ( 3.369 0.000 0.000) 3.369 21.503 ( 0.686 0.000 0.000) 0.686 21.610 ( -1.955 0.000 0.000) 1.955 21.950 ( 2.811 0.000 0.000) 2.811 23.427 ( -8.914 0.000 0.000) 8.914 23.895 ( -12.124 0.000 0.000) 12.124 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 8.852 0.000 0.000) 8.852 1.595 ( 18.725 0.000 0.000) 18.725 1.642 ( -7.554 0.000 0.000) 7.554 1.683 ( 5.634 0.000 0.000) 5.634 2.057 ( 12.606 0.000 0.000) 12.606 2.126 ( 4.368 0.000 0.000) 4.368 2.376 ( -6.713 0.000 0.000) 6.713 2.503 ( -3.382 0.000 0.000) 3.382 2.593 ( -0.732 0.000 0.000) 0.732 2.599 ( -10.531 0.000 0.000) 10.531 3.378 ( 6.838 0.000 0.000) 6.838 3.457 ( 4.003 0.000 0.000) 4.003 21.262 ( 4.797 0.000 0.000) 4.797 21.546 ( 3.835 0.000 0.000) 3.835 21.555 ( -3.696 0.000 0.000) 3.696 21.930 ( -4.615 0.000 0.000) 4.615 23.322 ( -1.758 0.000 0.000) 1.758 23.663 ( -11.296 0.000 0.000) 11.296 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 4.155 0.000 0.000) 4.155 1.508 ( -5.802 0.000 0.000) 5.802 1.863 ( 11.372 0.000 0.000) 11.372 1.934 ( 15.649 0.000 0.000) 15.649 2.074 ( -8.978 0.000 0.000) 8.978 2.152 ( -4.413 0.000 0.000) 4.413 2.404 ( 7.811 0.000 0.000) 7.811 2.424 ( -4.731 0.000 0.000) 4.731 2.434 ( -3.303 0.000 0.000) 3.303 2.537 ( -5.032 0.000 0.000) 5.032 3.481 ( 3.467 0.000 0.000) 3.467 3.507 ( 0.794 0.000 0.000) 0.794 21.364 ( 5.502 0.000 0.000) 5.502 21.469 ( -5.086 0.000 0.000) 5.086 21.651 ( 6.832 0.000 0.000) 6.832 21.799 ( -7.923 0.000 0.000) 7.923 23.348 ( 4.116 0.000 0.000) 4.116 23.471 ( -8.273 0.000 0.000) 8.273 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 11.251 11.251 0.000) 15.911 0.509 ( 13.140 13.140 0.000) 18.583 0.931 ( 23.020 23.020 0.000) 32.555 1.775 ( -2.998 -2.998 0.000) 4.240 1.911 ( 2.232 2.232 0.000) 3.157 2.076 ( -4.191 -4.191 0.000) 5.927 2.322 ( 5.881 5.881 0.000) 8.317 2.641 ( 0.999 0.999 0.000) 1.412 2.746 ( -3.812 -3.812 0.000) 5.391 2.993 ( -2.271 -2.271 0.000) 3.211 3.074 ( 1.567 1.567 0.000) 2.216 3.165 ( 1.974 1.974 0.000) 2.792 20.993 ( -4.547 -4.547 0.000) 6.431 21.529 ( -1.206 -1.206 0.000) 1.705 21.618 ( -1.471 -1.471 0.000) 2.080 21.769 ( 6.111 6.111 0.000) 8.642 23.763 ( -7.341 -7.341 0.000) 10.382 24.337 ( 0.915 0.915 0.000) 1.294 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 19.125 -0.561 0.000) 19.134 0.803 ( 16.055 8.094 0.000) 17.979 1.395 ( 23.692 17.035 0.000) 29.181 1.710 ( -3.435 -1.091 0.000) 3.604 1.964 ( -6.914 -3.045 0.000) 7.555 1.969 ( 3.634 2.215 0.000) 4.256 2.449 ( 6.120 1.454 0.000) 6.291 2.634 ( -1.885 2.630 0.000) 3.236 2.648 ( -5.649 -2.435 0.000) 6.151 2.927 ( -4.421 -0.194 0.000) 4.425 3.128 ( 4.095 0.816 0.000) 4.176 3.232 ( 4.512 -1.616 0.000) 4.793 20.977 ( 2.017 -10.764 0.000) 10.952 21.500 ( -1.454 -1.250 0.000) 1.917 21.584 ( -2.114 -4.270 0.000) 4.764 21.906 ( 7.082 5.678 0.000) 9.078 23.581 ( -10.384 -5.506 0.000) 11.753 24.270 ( -6.971 11.355 0.000) 13.325 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 14.499 5.064 0.000) 15.358 1.142 ( 18.905 -4.527 0.000) 19.439 1.656 ( -1.479 0.088 0.000) 1.482 1.798 ( 3.848 7.451 0.000) 8.386 1.848 ( 8.823 3.901 0.000) 9.647 2.050 ( 4.559 1.687 0.000) 4.862 2.509 ( -7.750 -2.377 0.000) 8.106 2.522 ( 0.619 -3.539 0.000) 3.593 2.596 ( -2.747 3.408 0.000) 4.377 2.830 ( -5.191 3.738 0.000) 6.397 3.233 ( 6.540 -0.167 0.000) 6.542 3.328 ( 5.041 -3.330 0.000) 6.042 21.047 ( 4.783 -10.665 0.000) 11.689 21.486 ( 0.275 -1.724 0.000) 1.746 21.532 ( -3.212 -6.779 0.000) 7.501 22.002 ( 1.765 3.912 0.000) 4.292 23.408 ( -6.154 -1.424 0.000) 6.317 24.093 ( -10.678 17.004 0.000) 20.078 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 7.441 2.479 0.000) 7.843 1.460 ( 10.726 -7.207 0.000) 12.922 1.690 ( 5.932 0.814 0.000) 5.987 1.715 ( 0.145 1.966 0.000) 1.971 2.135 ( 3.677 0.780 0.000) 3.759 2.146 ( 9.984 7.765 0.000) 12.648 2.365 ( -4.889 -0.836 0.000) 4.960 2.465 ( -5.797 -6.395 0.000) 8.631 2.535 ( -3.325 3.186 0.000) 4.605 2.736 ( -4.538 7.231 0.000) 8.537 3.362 ( 6.150 -1.435 0.000) 6.315 3.418 ( 3.967 -3.850 0.000) 5.528 21.152 ( 5.746 -9.112 0.000) 10.772 21.459 ( -4.330 -8.278 0.000) 9.342 21.522 ( 3.689 -2.386 0.000) 4.394 21.957 ( -6.100 1.018 0.000) 6.184 23.370 ( 2.207 5.261 0.000) 5.705 23.872 ( -11.639 18.920 0.000) 22.214 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 3.042 0.287 0.000) 3.056 1.480 ( -3.497 -2.266 0.000) 4.167 1.869 ( 10.851 0.613 0.000) 10.868 1.897 ( 12.842 -2.778 0.000) 13.139 2.095 ( -9.089 1.063 0.000) 9.151 2.131 ( -6.351 -2.294 0.000) 6.752 2.376 ( -0.695 -2.466 0.000) 2.562 2.401 ( 0.289 0.623 0.000) 0.687 2.516 ( 4.603 7.002 0.000) 8.379 2.639 ( -5.879 7.623 0.000) 9.627 3.453 ( 2.895 -2.687 0.000) 3.950 3.470 ( 1.100 -3.571 0.000) 3.736 21.263 ( 5.549 -8.430 0.000) 10.092 21.366 ( -5.084 -8.580 0.000) 9.973 21.632 ( 7.482 -2.441 0.000) 7.870 21.799 ( -9.146 -1.321 0.000) 9.241 23.473 ( 7.774 12.174 0.000) 14.445 23.654 ( -10.536 17.150 0.000) 20.128 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 10.080 10.080 0.000) 14.255 1.005 ( 11.948 11.948 0.000) 16.897 1.683 ( -1.480 -1.480 0.000) 2.092 1.751 ( 18.403 18.403 0.000) 26.026 1.884 ( -4.758 -4.758 0.000) 6.729 2.022 ( 3.175 3.175 0.000) 4.490 2.470 ( 0.087 0.087 0.000) 0.123 2.563 ( -5.361 -5.361 0.000) 7.581 2.685 ( 1.142 1.142 0.000) 1.614 2.923 ( -0.291 -0.291 0.000) 0.411 3.160 ( 2.726 2.726 0.000) 3.856 3.215 ( 0.302 0.302 0.000) 0.427 20.848 ( -1.835 -1.835 0.000) 2.595 21.468 ( -1.820 -1.820 0.000) 2.574 21.489 ( -5.261 -5.261 0.000) 7.441 22.018 ( 4.685 4.685 0.000) 6.625 23.458 ( -5.792 -5.792 0.000) 8.192 24.428 ( 3.906 3.906 0.000) 5.524 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 14.219 2.036 0.000) 14.364 1.238 ( 11.202 8.015 0.000) 13.774 1.663 ( -0.032 0.752 0.000) 0.753 1.779 ( -4.935 -2.830 0.000) 5.689 2.089 ( 3.644 2.247 0.000) 4.281 2.095 ( 15.552 13.950 0.000) 20.892 2.436 ( -3.637 -5.135 0.000) 6.293 2.444 ( -6.630 -4.109 0.000) 7.800 2.673 ( -2.189 3.908 0.000) 4.479 2.909 ( -1.377 3.716 0.000) 3.963 3.236 ( 4.923 0.757 0.000) 4.981 3.250 ( 3.108 -4.073 0.000) 5.124 20.885 ( 4.654 -4.598 0.000) 6.542 21.385 ( -5.284 -7.775 0.000) 9.401 21.441 ( -0.549 -2.580 0.000) 2.638 22.045 ( -2.592 -0.565 0.000) 2.653 23.410 ( 1.887 2.812 0.000) 3.386 24.422 ( -4.190 14.537 0.000) 15.129 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 9.968 -2.144 0.000) 10.196 1.399 ( 4.535 4.582 0.000) 6.447 1.719 ( 6.477 2.263 0.000) 6.861 1.722 ( 0.616 -0.679 0.000) 0.917 2.148 ( 1.161 0.332 0.000) 1.207 2.256 ( -4.877 0.760 0.000) 4.935 2.347 ( -4.215 -5.818 0.000) 7.185 2.388 ( 5.832 4.895 0.000) 7.614 2.623 ( -1.740 5.621 0.000) 5.884 2.865 ( -3.160 5.537 0.000) 6.376 3.322 ( 3.838 -5.500 0.000) 6.707 3.332 ( 4.380 -1.286 0.000) 4.565 20.997 ( 6.176 -5.558 0.000) 8.308 21.287 ( -4.768 -8.562 0.000) 9.800 21.459 ( 2.657 -3.860 0.000) 4.686 21.921 ( -9.272 -4.980 0.000) 10.525 23.537 ( 10.490 11.978 0.000) 15.922 24.281 ( -9.918 20.676 0.000) 22.932 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.897 2.476 0.000) 2.633 1.451 ( 0.273 -0.169 0.000) 0.321 1.844 ( 10.119 -2.599 0.000) 10.448 1.887 ( 9.150 1.245 0.000) 9.234 2.068 ( -8.207 -3.887 0.000) 9.081 2.099 ( -9.079 -0.494 0.000) 9.093 2.347 ( 3.570 -0.875 0.000) 3.675 2.423 ( -3.008 1.315 0.000) 3.283 2.672 ( 5.954 7.943 0.000) 9.927 2.785 ( -5.108 6.654 0.000) 8.388 3.383 ( 2.028 -4.862 0.000) 5.268 3.390 ( 1.353 -3.274 0.000) 3.542 21.108 ( 5.117 -6.436 0.000) 8.223 21.199 ( -4.426 -7.746 0.000) 8.921 21.553 ( 7.061 -5.362 0.000) 8.866 21.725 ( -10.117 -6.153 0.000) 11.841 23.782 ( 13.890 18.499 0.000) 23.133 24.052 ( -13.277 21.752 0.000) 25.484 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 7.756 7.756 0.000) 10.968 1.396 ( 7.474 7.474 0.000) 10.570 1.693 ( 2.573 2.573 0.000) 3.639 1.725 ( -2.367 -2.367 0.000) 3.348 2.134 ( 2.366 2.366 0.000) 3.346 2.307 ( 2.120 2.120 0.000) 2.999 2.325 ( -6.201 -6.201 0.000) 8.769 2.382 ( 2.972 2.972 0.000) 4.204 2.724 ( 0.851 0.851 0.000) 1.204 2.953 ( 0.519 0.519 0.000) 0.734 3.199 ( -0.436 -0.436 0.000) 0.617 3.271 ( 2.794 2.794 0.000) 3.952 20.871 ( 2.492 2.492 0.000) 3.524 21.246 ( -6.313 -6.313 0.000) 8.928 21.396 ( -1.811 -1.811 0.000) 2.562 21.962 ( -7.690 -7.690 0.000) 10.875 23.546 ( 11.173 11.173 0.000) 15.801 24.615 ( 4.985 4.985 0.000) 7.051 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 7.768 2.955 0.000) 8.311 1.499 ( 2.713 5.333 0.000) 5.983 1.709 ( 1.522 -0.187 0.000) 1.533 1.779 ( 6.376 3.850 0.000) 7.448 2.141 ( -4.973 -1.236 0.000) 5.124 2.218 ( -6.405 -3.220 0.000) 7.169 2.242 ( 1.115 -4.679 0.000) 4.811 2.489 ( 2.080 3.927 0.000) 4.443 2.724 ( 0.860 3.636 0.000) 3.736 2.932 ( -2.375 1.067 0.000) 2.604 3.238 ( 3.771 -2.095 0.000) 4.314 3.328 ( 2.484 1.068 0.000) 2.704 20.948 ( 4.557 0.125 0.000) 4.559 21.145 ( -4.033 -5.777 0.000) 7.046 21.383 ( 0.818 -3.626 0.000) 3.717 21.776 ( -10.614 -9.331 0.000) 14.132 23.823 ( 16.471 16.824 0.000) 23.544 24.615 ( -4.781 12.824 0.000) 13.686 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 2.965 2.931 0.000) 4.169 1.513 ( -0.683 4.726 0.000) 4.775 1.805 ( 7.860 -1.049 0.000) 7.929 1.916 ( 5.457 1.587 0.000) 5.683 1.996 ( -6.649 -2.965 0.000) 7.280 2.084 ( -7.351 -0.967 0.000) 7.414 2.325 ( 5.766 -1.752 0.000) 6.026 2.440 ( -5.464 0.069 0.000) 5.465 2.785 ( 4.449 2.922 0.000) 5.323 2.869 ( -3.938 1.559 0.000) 4.236 3.313 ( 3.350 -1.375 0.000) 3.621 3.351 ( -0.354 -0.243 0.000) 0.430 21.027 ( 3.373 -2.029 0.000) 3.936 21.083 ( -2.680 -4.094 0.000) 4.894 21.439 ( 5.082 -5.977 0.000) 7.846 21.579 ( -9.073 -8.246 0.000) 12.260 24.153 ( 16.693 18.800 0.000) 25.142 24.443 ( -12.464 17.523 0.000) 21.503 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 4.685 4.685 0.000) 6.626 1.584 ( 2.808 2.808 0.000) 3.971 1.731 ( 2.884 2.884 0.000) 4.079 1.865 ( 4.873 4.873 0.000) 6.892 2.081 ( -5.154 -5.154 0.000) 7.290 2.147 ( -3.986 -3.986 0.000) 5.637 2.198 ( 0.950 0.950 0.000) 1.343 2.513 ( -2.185 -2.185 0.000) 3.091 2.754 ( 0.744 0.744 0.000) 1.052 2.914 ( -2.449 -2.449 0.000) 3.464 3.259 ( 3.571 3.571 0.000) 5.050 3.361 ( 1.712 1.712 0.000) 2.421 20.977 ( 2.212 2.212 0.000) 3.128 21.065 ( -2.572 -2.572 0.000) 3.637 21.330 ( -1.502 -1.502 0.000) 2.124 21.586 ( -9.530 -9.530 0.000) 13.477 24.166 ( 17.772 17.772 0.000) 25.133 24.763 ( 2.246 2.246 0.000) 3.176 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 3.703 2.605 0.000) 4.527 1.595 ( -1.542 2.680 0.000) 3.092 1.823 ( 6.217 3.374 0.000) 7.073 1.943 ( -2.326 1.638 0.000) 2.845 1.981 ( 0.618 1.584 0.000) 1.700 2.064 ( -4.581 -1.026 0.000) 4.695 2.272 ( 6.128 -3.607 0.000) 7.111 2.410 ( -7.264 -3.526 0.000) 8.075 2.790 ( 2.872 -1.232 0.000) 3.125 2.854 ( -3.416 -2.365 0.000) 4.155 3.335 ( 3.423 2.783 0.000) 4.411 3.375 ( -0.606 1.991 0.000) 2.081 21.015 ( 1.452 0.321 0.000) 1.487 21.035 ( -0.907 -1.092 0.000) 1.419 21.336 ( 2.356 -4.218 0.000) 4.832 21.425 ( -6.678 -7.112 0.000) 9.756 24.487 ( 14.583 14.991 0.000) 20.914 24.708 ( -7.562 9.353 0.000) 12.027 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 1.531 1.531 0.000) 2.165 1.605 ( -1.045 -1.045 0.000) 1.478 1.923 ( 5.738 5.738 0.000) 8.114 1.979 ( 0.771 0.771 0.000) 1.090 2.027 ( 1.704 1.704 0.000) 2.410 2.044 ( -1.022 -1.022 0.000) 1.446 2.217 ( 0.150 0.150 0.000) 0.212 2.305 ( -6.608 -6.608 0.000) 9.346 2.778 ( 0.376 0.376 0.000) 0.531 2.805 ( -2.224 -2.224 0.000) 3.146 3.388 ( 2.063 2.063 0.000) 2.918 3.403 ( 0.495 0.495 0.000) 0.700 21.024 ( 0.413 0.413 0.000) 0.584 21.027 ( -0.006 -0.006 0.000) 0.008 21.287 ( -0.624 -0.624 0.000) 0.882 21.317 ( -3.717 -3.717 0.000) 5.256 24.718 ( 8.367 8.367 0.000) 11.833 24.800 ( 0.133 0.133 0.000) 0.188 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 0.000 17.972) 17.972 0.348 ( 0.000 0.000 17.972) 17.972 0.495 ( 0.000 0.000 25.755) 25.755 1.812 ( 0.000 0.000 -5.439) 5.439 1.812 ( 0.000 0.000 -5.439) 5.439 2.123 ( 0.000 0.000 -4.650) 4.650 2.651 ( -0.000 0.000 3.119) 3.119 2.651 ( 0.000 0.000 3.119) 3.119 2.730 ( -0.000 0.000 -6.947) 6.947 3.034 ( -0.000 0.000 -0.923) 0.923 3.034 ( -0.000 -0.000 -0.923) 0.923 3.078 ( -0.000 0.000 6.793) 6.793 21.093 ( -0.000 0.000 -0.705) 0.705 21.093 ( -0.000 -0.000 -0.705) 0.705 21.555 ( -0.000 -0.000 0.155) 0.155 21.634 ( -0.000 -0.000 -0.425) 0.425 21.634 ( 0.000 0.000 -0.425) 0.425 26.292 ( -0.000 0.000 1.838) 1.838 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 11.250 0.000 8.698) 14.220 0.535 ( 15.890 0.000 11.485) 19.606 0.834 ( 24.184 0.000 17.389) 29.787 1.815 ( -2.977 0.000 -5.354) 6.126 1.835 ( 2.355 0.000 -5.179) 5.689 2.109 ( -2.446 0.000 -0.104) 2.448 2.339 ( -6.580 0.000 5.180) 8.374 2.644 ( -0.761 0.000 2.941) 3.038 2.757 ( -3.717 0.000 -2.492) 4.475 3.006 ( -2.858 0.000 -0.865) 2.986 3.064 ( 3.025 0.000 1.454) 3.356 3.192 ( 5.920 0.000 2.569) 6.453 21.101 ( 0.818 0.000 -0.626) 1.030 21.543 ( -1.079 0.000 0.366) 1.140 21.632 ( -0.172 0.000 -0.602) 0.626 21.688 ( 6.664 0.000 -1.404) 6.810 22.236 ( 63.247 0.000 -55.227) 83.966 25.486 ( -55.548 0.000 34.348) 65.310 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 16.983 0.000 -0.736) 16.999 0.883 ( 18.950 0.000 6.567) 20.055 1.319 ( 24.383 0.000 11.704) 27.047 1.705 ( -6.414 0.000 -4.436) 7.799 1.901 ( 4.303 0.000 -4.478) 6.210 2.006 ( -6.530 0.000 3.178) 7.263 2.406 ( 7.310 0.000 -2.969) 7.890 2.621 ( -1.686 0.000 2.447) 2.971 2.656 ( -5.869 0.000 -2.053) 6.218 2.923 ( -5.719 0.000 -0.689) 5.761 3.139 ( 4.688 0.000 2.587) 5.354 3.300 ( 5.572 0.000 3.585) 6.626 21.127 ( 1.937 0.000 -0.467) 1.993 21.518 ( -1.209 0.000 0.682) 1.388 21.624 ( -0.831 0.000 -1.020) 1.316 21.836 ( 7.842 0.000 -0.257) 7.846 23.025 ( 21.670 0.000 -37.417) 43.239 24.559 ( -39.184 0.000 22.244) 45.057 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 16.109 0.000 -3.082) 16.401 1.255 ( 19.127 0.000 4.038) 19.549 1.587 ( -3.459 0.000 -6.526) 7.386 1.732 ( 10.875 0.000 6.349) 12.593 1.912 ( 1.853 0.000 6.120) 6.395 1.997 ( 5.442 0.000 -3.517) 6.480 2.453 ( -4.910 0.000 -4.985) 6.997 2.577 ( -2.793 0.000 1.729) 3.284 2.606 ( 2.451 0.000 1.336) 2.792 2.785 ( -8.454 0.000 -0.380) 8.463 3.248 ( 6.450 0.000 1.817) 6.701 3.409 ( 5.389 0.000 3.945) 6.678 21.178 ( 3.344 0.000 -0.408) 3.369 21.505 ( 0.161 0.000 0.221) 0.274 21.596 ( -2.113 0.000 -1.423) 2.547 21.949 ( 2.572 0.000 0.026) 2.572 23.236 ( 3.246 0.000 -16.068) 16.393 23.949 ( -23.839 0.000 2.626) 23.983 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 10.307 0.000 -2.111) 10.521 1.544 ( -0.939 0.000 -7.437) 7.496 1.618 ( 17.997 0.000 2.383) 18.154 1.722 ( -1.880 0.000 2.727) 3.312 2.102 ( 4.943 0.000 -2.447) 5.516 2.109 ( 5.976 0.000 2.628) 6.528 2.349 ( -0.963 0.000 -0.105) 0.969 2.512 ( -3.820 0.000 0.903) 3.925 2.599 ( -10.282 0.000 0.072) 10.282 2.643 ( 0.097 0.000 3.616) 3.618 3.380 ( 6.719 0.000 0.761) 6.762 3.499 ( 3.527 0.000 3.646) 5.073 21.257 ( 4.641 0.000 -0.584) 4.678 21.533 ( 2.849 0.000 -1.316) 3.139 21.540 ( -3.681 0.000 -1.567) 4.000 21.915 ( -5.700 0.000 -1.316) 5.850 23.254 ( 0.651 0.000 -6.498) 6.531 23.604 ( -12.885 0.000 -6.159) 14.281 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 4.314 0.000 -0.554) 4.349 1.492 ( -4.246 0.000 -1.698) 4.573 1.812 ( 9.816 0.000 -4.059) 10.622 1.943 ( 14.926 0.000 0.999) 14.959 2.018 ( -10.046 0.000 -5.203) 11.313 2.143 ( -3.288 0.000 -0.940) 3.420 2.426 ( -4.843 0.000 0.213) 4.848 2.437 ( -3.699 0.000 0.220) 3.705 2.473 ( 8.416 0.000 6.352) 10.544 2.600 ( -4.437 0.000 5.407) 6.995 3.491 ( 4.230 0.000 1.169) 4.389 3.534 ( -0.136 0.000 2.515) 2.519 21.354 ( 5.275 0.000 -0.969) 5.363 21.455 ( -4.912 0.000 -1.374) 5.101 21.620 ( 6.167 0.000 -3.030) 6.871 21.766 ( -8.406 0.000 -3.179) 8.987 23.298 ( 4.006 0.000 -4.990) 6.399 23.410 ( -7.596 0.000 -6.051) 9.712 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 10.966 10.966 4.965) 16.284 0.565 ( 8.885 8.885 11.094) 16.762 1.078 ( 19.636 19.636 13.009) 30.665 1.782 ( -3.736 -3.736 -3.972) 6.611 1.856 ( 2.181 2.181 -5.540) 6.341 2.074 ( -3.874 -3.874 2.281) 5.934 2.326 ( 2.310 2.310 -0.371) 3.288 2.672 ( 0.958 0.958 3.006) 3.297 2.713 ( -4.047 -4.047 -2.860) 6.398 3.020 ( -0.851 -0.851 2.864) 3.106 3.066 ( 1.614 1.614 -0.815) 2.424 3.205 ( 1.915 1.915 3.024) 4.059 20.997 ( -4.123 -4.123 0.345) 5.841 21.533 ( -1.128 -1.128 0.364) 1.637 21.607 ( -1.719 -1.719 -1.057) 2.651 21.768 ( 6.671 6.671 -0.120) 9.435 22.752 ( 34.264 34.264 -50.373) 69.896 25.087 ( -32.650 -32.650 30.933) 55.578 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 14.449 7.698 0.709) 16.387 0.863 ( 17.673 0.994 6.797) 18.961 1.486 ( 20.272 13.757 7.961) 25.760 1.693 ( -4.020 -0.625 -3.389) 5.295 1.918 ( 4.075 1.715 -5.088) 6.741 1.976 ( -5.668 -2.795 2.896) 6.951 2.419 ( 4.745 0.933 -3.250) 5.826 2.621 ( -4.439 -2.618 -2.226) 5.614 2.665 ( -1.622 3.262 2.644) 4.502 2.952 ( -5.206 2.346 1.988) 6.047 3.134 ( 4.591 -0.247 1.309) 4.780 3.271 ( 4.596 -2.495 3.088) 6.073 20.983 ( 1.913 -9.977 0.543) 10.174 21.505 ( -1.428 -1.324 0.533) 2.019 21.570 ( -2.227 -4.482 -1.403) 5.198 21.914 ( 7.396 6.448 0.761) 9.842 23.221 ( 13.124 14.048 -27.344) 33.426 24.466 ( -28.339 -7.870 12.092) 31.800 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 14.827 4.450 -2.253) 15.644 1.212 ( 17.672 -2.182 5.362) 18.596 1.586 ( -3.040 -0.048 -6.314) 7.008 1.819 ( 0.297 4.322 2.454) 4.979 1.940 ( 11.761 5.500 7.619) 15.054 2.010 ( 5.351 1.322 -3.850) 6.723 2.410 ( -5.377 -3.935 -5.318) 8.525 2.593 ( 0.520 -1.192 2.383) 2.715 2.617 ( -3.217 3.623 2.019) 5.249 2.835 ( -6.256 4.576 0.457) 7.764 3.238 ( 6.112 -0.844 1.180) 6.282 3.370 ( 5.211 -3.786 3.543) 7.351 21.049 ( 4.542 -10.156 0.209) 11.127 21.487 ( -0.163 -1.827 0.152) 1.840 21.517 ( -3.171 -6.719 -1.484) 7.577 22.010 ( 1.327 4.572 0.829) 4.833 23.322 ( 0.089 5.640 -8.539) 10.233 24.030 ( -16.707 8.928 -6.062) 19.889 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 9.205 2.528 -1.576) 9.675 1.490 ( 5.803 -4.405 0.376) 7.295 1.588 ( 7.140 -0.518 -3.463) 7.953 1.781 ( 2.091 3.086 2.646) 4.572 2.104 ( 3.670 0.407 -2.794) 4.630 2.157 ( 1.449 3.151 -1.514) 3.784 2.337 ( 3.539 0.040 1.604) 3.886 2.535 ( -6.020 -1.507 3.348) 7.051 2.552 ( -3.996 1.622 2.657) 5.065 2.739 ( -3.520 6.633 0.216) 7.513 3.362 ( 6.180 -1.807 0.552) 6.462 3.459 ( 3.634 -3.845 3.511) 6.349 21.149 ( 5.478 -8.866 -0.295) 10.426 21.444 ( -4.215 -8.116 -1.436) 9.257 21.512 ( 2.854 -2.180 -1.035) 3.738 21.946 ( -7.315 1.401 -0.911) 7.503 23.331 ( 2.350 6.799 -3.888) 8.177 23.772 ( -10.991 16.302 -9.953) 22.037 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 3.413 0.756 0.003) 3.496 1.479 ( -3.137 -0.956 -0.419) 3.306 1.784 ( 10.975 -2.091 -4.484) 12.039 1.945 ( 7.095 -0.252 0.754) 7.139 2.018 ( -4.722 -0.193 -4.295) 6.386 2.152 ( -3.774 0.714 -0.105) 3.842 2.401 ( -1.836 -1.605 2.143) 3.246 2.429 ( -2.851 -0.018 1.857) 3.403 2.550 ( 5.870 6.258 3.718) 9.351 2.665 ( -4.790 5.821 2.631) 7.984 3.462 ( 3.767 -2.789 1.168) 4.831 3.498 ( 0.146 -3.476 2.516) 4.294 21.255 ( 5.323 -8.250 -0.776) 9.849 21.355 ( -4.912 -8.373 -1.166) 9.777 21.606 ( 6.866 -2.019 -2.554) 7.598 21.771 ( -9.571 -0.905 -2.769) 10.004 23.423 ( 6.765 12.024 -4.924) 14.648 23.579 ( -9.049 16.032 -7.450) 19.860 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 9.359 9.359 6.852) 14.904 1.001 ( 11.935 11.935 0.034) 16.878 1.623 ( -1.158 -1.158 -5.068) 5.326 1.832 ( 14.251 14.251 4.881) 20.736 1.912 ( -2.372 -2.372 4.624) 5.712 1.965 ( 3.160 3.160 -5.705) 7.247 2.408 ( -2.848 -2.848 -4.818) 6.280 2.581 ( -0.974 -0.974 0.402) 1.435 2.715 ( 1.114 1.114 2.814) 3.225 2.976 ( -0.693 -0.693 5.144) 5.236 3.154 ( 2.772 2.772 -0.590) 3.965 3.235 ( -0.293 -0.293 1.812) 1.859 20.862 ( -1.841 -1.841 1.341) 2.928 21.468 ( -3.524 -3.524 -0.668) 5.028 21.477 ( -3.560 -3.560 -0.428) 5.053 22.037 ( 5.051 5.051 1.932) 7.400 23.389 ( 2.459 2.459 -7.522) 8.287 24.333 ( -4.634 -4.634 -8.451) 10.694 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 12.320 4.276 3.560) 13.518 1.250 ( 12.650 6.423 1.414) 14.258 1.588 ( -1.634 0.336 -5.481) 5.729 1.828 ( -3.003 -1.194 3.161) 4.521 2.038 ( 4.297 1.881 -5.045) 6.889 2.139 ( 12.509 11.008 3.509) 17.028 2.322 ( -4.490 -4.373 -4.588) 7.767 2.556 ( -2.509 -2.632 4.818) 6.036 2.699 ( -2.521 4.170 2.476) 5.466 2.932 ( -3.148 4.558 2.282) 5.991 3.224 ( 4.121 -0.365 -0.192) 4.142 3.281 ( 4.519 -4.470 2.191) 6.723 20.893 ( 4.206 -4.567 0.823) 6.263 21.371 ( -5.083 -7.564 -1.371) 9.216 21.444 ( -0.820 -2.580 0.237) 2.717 22.063 ( -3.298 -0.378 1.735) 3.746 23.402 ( 1.801 3.926 -0.889) 4.409 24.262 ( -4.079 12.533 -15.830) 20.598 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 8.118 2.617 0.987) 8.587 1.445 ( 5.915 1.056 2.655) 6.569 1.593 ( 3.716 0.941 -4.978) 6.283 1.823 ( 3.889 1.700 3.816) 5.707 2.103 ( -1.397 -1.074 -4.231) 4.583 2.168 ( -1.759 -1.373 -5.817) 6.230 2.389 ( 4.686 3.308 3.210) 6.573 2.480 ( -3.689 -1.920 6.684) 7.872 2.643 ( -1.829 5.920 2.031) 6.521 2.868 ( -3.495 5.946 0.174) 6.899 3.313 ( 4.741 -3.228 0.250) 5.741 3.370 ( 3.910 -4.289 2.762) 6.428 20.996 ( 5.796 -5.584 -0.015) 8.048 21.277 ( -4.598 -8.300 -1.009) 9.542 21.454 ( 2.147 -3.576 -0.539) 4.205 21.918 ( -10.380 -4.657 -0.276) 11.380 23.510 ( 9.103 11.890 -2.612) 15.200 24.146 ( -8.004 19.611 -13.467) 25.100 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 1.918 2.623 1.169) 3.454 1.477 ( -0.990 1.234 1.709) 2.329 1.748 ( 10.270 -1.520 -4.741) 11.413 1.928 ( -3.832 -1.578 -2.608) 4.896 2.010 ( 4.454 -0.289 0.985) 4.570 2.161 ( -4.869 0.086 1.424) 5.074 2.370 ( 0.690 -1.731 2.392) 3.032 2.437 ( -3.961 0.663 1.363) 4.241 2.690 ( 5.404 7.267 1.902) 9.253 2.791 ( -4.578 6.225 0.616) 7.752 3.392 ( 2.934 -4.095 1.258) 5.193 3.416 ( 0.595 -4.250 2.265) 4.852 21.103 ( 4.961 -6.401 -0.521) 8.115 21.191 ( -4.319 -7.561 -0.749) 8.740 21.538 ( 6.629 -4.746 -1.541) 8.298 21.707 ( -10.407 -5.487 -1.746) 11.894 23.724 ( 12.082 17.867 -5.728) 22.316 23.956 ( -11.234 20.784 -9.504) 25.465 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 7.395 7.395 5.005) 11.595 1.401 ( 7.771 7.771 -0.348) 10.995 1.599 ( 0.815 0.815 -3.848) 4.017 1.813 ( 0.340 0.340 4.220) 4.247 2.080 ( 2.522 2.522 -5.436) 6.502 2.181 ( -5.383 -5.383 -6.825) 10.224 2.373 ( 6.975 6.975 2.896) 10.280 2.495 ( -2.961 -2.961 7.309) 8.424 2.752 ( 0.822 0.822 2.717) 2.955 2.980 ( -0.163 -0.163 2.702) 2.712 3.207 ( -0.276 -0.276 0.795) 0.885 3.267 ( 2.804 2.804 -0.487) 3.995 20.875 ( 2.077 2.077 0.368) 2.961 21.236 ( -6.063 -6.063 -0.899) 8.622 21.398 ( -1.843 -1.843 0.228) 2.617 21.976 ( -8.208 -8.208 1.328) 11.684 23.534 ( 10.239 10.239 -1.103) 14.522 24.447 ( 5.662 5.662 -16.725) 18.543 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 7.217 3.322 3.984) 8.888 1.515 ( 3.527 4.538 0.087) 5.748 1.626 ( 2.513 2.516 -2.958) 4.625 1.865 ( 5.142 2.888 4.652) 7.512 2.051 ( -6.769 -3.822 -5.782) 9.688 2.149 ( 3.460 -0.501 -4.708) 5.864 2.364 ( -4.944 -4.102 6.331) 9.020 2.511 ( 0.601 2.711 2.614) 3.814 2.748 ( 0.400 3.816 2.328) 4.488 2.942 ( -3.013 1.143 0.944) 3.358 3.251 ( 4.032 -1.707 1.349) 4.582 3.331 ( 2.964 0.206 0.297) 2.986 20.944 ( 4.249 -0.177 -0.394) 4.271 21.139 ( -3.938 -5.597 -0.552) 6.866 21.384 ( 0.690 -3.300 0.074) 3.372 21.778 ( -11.104 -9.085 0.216) 14.349 23.786 ( 14.852 15.929 -3.633) 22.079 24.470 ( -3.248 12.787 -14.439) 19.559 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 2.642 3.626 2.698) 5.235 1.540 ( -0.581 4.720 2.271) 5.270 1.728 ( 7.729 -0.266 -4.386) 8.891 1.886 ( -7.452 -2.417 -4.754) 9.164 2.018 ( 7.213 1.252 4.628) 8.661 2.156 ( -5.075 -0.525 2.786) 5.813 2.329 ( 3.820 -2.540 1.238) 4.751 2.443 ( -6.140 -0.344 0.520) 6.171 2.798 ( 3.907 3.124 1.327) 5.175 2.875 ( -3.785 1.858 0.583) 4.257 3.328 ( 3.254 -1.536 1.464) 3.885 3.362 ( -0.041 -0.927 1.065) 1.413 21.020 ( 3.381 -2.183 -0.673) 4.081 21.077 ( -2.748 -4.070 -0.547) 4.941 21.436 ( 4.914 -5.292 -0.247) 7.226 21.575 ( -9.167 -7.508 -0.367) 11.855 24.080 ( 14.716 17.968 -7.170) 24.307 24.332 ( -10.536 16.938 -11.020) 22.789 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 4.479 4.479 3.905) 7.442 1.592 ( 3.296 3.296 -0.833) 4.735 1.685 ( 3.043 3.043 -0.884) 4.393 1.925 ( 0.741 0.741 0.121) 1.055 1.986 ( -0.461 -0.461 -0.561) 0.860 2.153 ( 1.202 1.202 -4.579) 4.884 2.277 ( -4.293 -4.293 7.185) 9.407 2.519 ( -2.706 -2.706 1.037) 3.965 2.780 ( 0.632 0.632 2.477) 2.633 2.923 ( -2.371 -2.371 0.945) 3.483 3.273 ( 3.328 3.328 1.450) 4.925 3.357 ( 1.745 1.745 -0.417) 2.503 20.968 ( 2.036 2.036 -0.914) 3.021 21.061 ( -2.601 -2.601 -0.399) 3.699 21.337 ( -1.251 -1.251 0.658) 1.887 21.593 ( -9.334 -9.334 0.632) 13.216 24.106 ( 16.368 16.368 -5.899) 23.888 24.624 ( 2.978 2.978 -13.730) 14.361 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 3.594 2.596 3.529) 5.667 1.624 ( -0.774 2.997 2.528) 3.997 1.753 ( 4.612 2.896 -4.202) 6.879 1.854 ( -5.237 -0.241 -5.940) 7.922 2.059 ( 4.945 2.888 5.709) 8.087 2.149 ( -3.697 0.110 2.726) 4.595 2.267 ( 5.335 -3.822 1.237) 6.678 2.409 ( -7.661 -3.524 0.422) 8.443 2.811 ( 2.491 -0.935 1.940) 3.293 2.867 ( -3.092 -1.974 1.316) 3.897 3.342 ( 3.009 2.337 0.749) 3.883 3.375 ( -0.275 1.659 0.007) 1.681 21.005 ( 1.565 0.208 -0.968) 1.851 21.028 ( -1.091 -1.188 -0.631) 1.732 21.346 ( 2.420 -3.687 0.969) 4.516 21.434 ( -6.584 -6.553 0.921) 9.335 24.398 ( 13.014 14.126 -8.843) 21.144 24.590 ( -6.248 9.241 -11.704) 16.168 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 1.467 1.467 3.360) 3.949 1.638 ( -1.050 -1.050 3.310) 3.628 1.825 ( 3.830 3.830 -5.520) 7.734 1.867 ( 0.039 0.039 -6.430) 6.430 2.121 ( 3.005 3.005 4.954) 6.527 2.179 ( 0.271 0.271 -3.801) 3.820 2.195 ( 0.275 0.275 8.711) 8.720 2.306 ( -6.525 -6.525 1.770) 9.396 2.800 ( 0.292 0.292 2.069) 2.110 2.824 ( -2.029 -2.029 1.827) 3.402 3.388 ( 1.800 1.800 0.039) 2.546 3.401 ( 0.527 0.527 -0.260) 0.789 21.014 ( 0.456 0.456 -1.031) 1.216 21.019 ( -0.127 -0.127 -0.853) 0.871 21.304 ( -0.432 -0.432 1.684) 1.792 21.334 ( -3.516 -3.516 1.672) 5.245 24.613 ( 7.661 7.661 -10.402) 15.019 24.684 ( 0.489 0.489 -11.459) 11.480 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 15.377) 15.377 0.666 ( 0.000 0.000 15.377) 15.377 0.962 ( 0.000 0.000 23.595) 23.595 1.678 ( 0.000 0.000 -8.186) 8.186 1.678 ( 0.000 0.000 -8.186) 8.186 1.980 ( 0.000 0.000 -10.569) 10.569 2.621 ( -0.000 -0.000 -4.290) 4.290 2.721 ( 0.000 0.000 3.916) 3.916 2.721 ( -0.000 0.000 3.916) 3.916 3.009 ( 0.000 0.000 -1.606) 1.606 3.009 ( 0.000 0.000 -1.606) 1.606 3.191 ( 0.000 0.000 4.853) 4.853 21.077 ( 0.000 0.000 -0.880) 0.880 21.077 ( -0.000 0.000 -0.880) 0.880 21.558 ( 0.000 0.000 0.193) 0.193 21.624 ( 0.000 0.000 -0.531) 0.531 21.624 ( 0.000 0.000 -0.531) 0.531 26.333 ( -0.000 0.000 2.288) 2.288 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.164 0.000 16.060) 16.102 0.777 ( 10.588 0.000 12.964) 16.739 1.166 ( 17.296 0.000 16.385) 23.825 1.647 ( -3.547 0.000 -10.364) 10.955 1.707 ( 2.982 0.000 -7.807) 8.357 2.053 ( 6.819 0.000 -6.196) 9.213 2.409 ( -12.378 0.000 2.268) 12.584 2.710 ( -1.158 0.000 3.700) 3.877 2.721 ( -4.170 0.000 -0.988) 4.285 2.983 ( -2.702 0.000 -1.508) 3.094 3.097 ( 6.831 0.000 1.510) 6.996 3.242 ( 4.491 0.000 2.564) 5.172 21.087 ( 0.987 0.000 -0.781) 1.259 21.551 ( -0.564 0.000 0.191) 0.595 21.589 ( 33.093 0.000 -10.440) 34.700 21.619 ( -0.561 0.000 -0.751) 0.937 21.728 ( 18.773 0.000 -5.756) 19.636 25.830 ( -45.648 0.000 8.801) 46.489 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 9.521 0.000 8.204) 12.568 1.038 ( 15.447 0.000 9.150) 17.954 1.473 ( 4.078 0.000 -5.868) 7.146 1.622 ( 10.376 0.000 6.446) 12.215 1.790 ( 5.376 0.000 -6.786) 8.657 2.104 ( -5.150 0.000 5.422) 7.478 2.322 ( 5.292 0.000 -5.581) 7.691 2.611 ( -5.606 0.000 -2.386) 6.092 2.676 ( -2.409 0.000 3.085) 3.914 2.904 ( -5.396 0.000 -1.208) 5.530 3.214 ( 4.989 0.000 4.816) 6.934 3.352 ( 6.619 0.000 1.543) 6.796 21.117 ( 2.101 0.000 -0.583) 2.180 21.532 ( -1.244 0.000 0.608) 1.385 21.601 ( -1.367 0.000 -1.274) 1.868 21.836 ( 8.774 0.000 0.341) 8.780 22.465 ( 34.214 0.000 -21.572) 40.447 24.830 ( -51.832 0.000 8.002) 52.446 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 13.357 0.000 0.976) 13.393 1.355 ( 16.785 0.000 6.144) 17.874 1.424 ( -2.933 0.000 -10.076) 10.495 1.867 ( 2.135 0.000 7.374) 7.677 1.910 ( 6.734 0.000 -5.373) 8.614 2.041 ( 5.405 0.000 6.105) 8.154 2.372 ( -2.240 0.000 -2.915) 3.676 2.595 ( 4.808 0.000 -2.345) 5.350 2.616 ( -3.727 0.000 2.162) 4.309 2.774 ( -7.945 0.000 -0.693) 7.975 3.305 ( 4.827 0.000 3.798) 6.142 3.480 ( 6.049 0.000 3.152) 6.821 21.169 ( 3.290 0.000 -0.510) 3.329 21.507 ( -1.091 0.000 -0.089) 1.095 21.564 ( -2.468 0.000 -1.777) 3.041 21.958 ( 2.398 0.000 1.040) 2.613 22.935 ( 15.115 0.000 -14.128) 20.689 23.950 ( -36.497 0.000 -2.147) 36.560 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 11.779 0.000 -1.716) 11.904 1.404 ( 1.124 0.000 -6.858) 6.949 1.679 ( 16.170 0.000 3.791) 16.608 1.784 ( -5.266 0.000 3.831) 6.512 2.041 ( 6.375 0.000 -3.766) 7.404 2.084 ( -6.082 0.000 -4.213) 7.399 2.427 ( 9.161 0.000 6.914) 11.478 2.532 ( -4.820 0.000 1.067) 4.937 2.600 ( -9.636 0.000 0.031) 9.636 2.688 ( 3.085 0.000 0.708) 3.165 3.411 ( 5.951 0.000 2.219) 6.352 3.572 ( 3.004 0.000 3.615) 4.700 21.243 ( 4.290 0.000 -0.729) 4.352 21.500 ( 0.697 0.000 -1.981) 2.100 21.504 ( -3.647 0.000 -1.957) 4.139 21.895 ( -8.405 0.000 -0.505) 8.421 23.113 ( 4.936 0.000 -7.442) 8.930 23.452 ( -15.411 0.000 -8.955) 17.824 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 4.748 0.000 -0.468) 4.771 1.449 ( 0.777 0.000 -2.631) 2.744 1.753 ( 4.034 0.000 -1.757) 4.400 1.911 ( -9.992 0.000 -5.544) 11.427 1.969 ( 12.981 0.000 1.609) 13.081 2.119 ( -0.538 0.000 -1.541) 1.632 2.432 ( -5.099 0.000 0.365) 5.112 2.441 ( -4.484 0.000 0.179) 4.488 2.601 ( 7.305 0.000 6.379) 9.699 2.696 ( -2.311 0.000 3.995) 4.615 3.523 ( 5.052 0.000 2.020) 5.441 3.588 ( -1.355 0.000 2.910) 3.210 21.332 ( 4.766 0.000 -1.209) 4.917 21.424 ( -4.522 0.000 -1.716) 4.837 21.551 ( 4.915 0.000 -3.881) 6.263 21.698 ( -9.951 0.000 -3.557) 10.568 23.186 ( 3.465 0.000 -6.085) 7.003 23.269 ( -5.619 0.000 -8.012) 9.786 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 4.729 4.729 13.092) 14.701 0.803 ( 6.388 6.388 12.996) 15.827 1.332 ( 13.980 13.980 11.316) 22.780 1.631 ( -1.805 -1.805 -8.673) 9.041 1.720 ( 2.061 2.061 -8.348) 8.843 2.103 ( 3.335 3.335 -1.854) 5.068 2.317 ( -5.286 -5.286 0.443) 7.488 2.663 ( -4.731 -4.731 -2.129) 7.021 2.738 ( 0.783 0.783 3.613) 3.779 3.045 ( 1.777 1.777 -1.338) 2.847 3.083 ( 1.656 1.656 3.224) 3.985 3.255 ( 1.620 1.620 2.145) 3.139 21.003 ( -3.226 -3.226 0.263) 4.570 21.542 ( -0.904 -0.904 0.619) 1.420 21.583 ( -2.274 -2.274 -1.322) 3.477 21.766 ( 8.404 8.404 0.018) 11.885 22.107 ( 35.291 35.291 -21.276) 54.254 25.437 ( -36.287 -36.287 9.902) 52.264 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 8.864 7.920 6.927) 13.758 1.029 ( 14.675 0.346 9.882) 17.696 1.492 ( -1.765 0.632 -9.971) 10.146 1.722 ( 14.297 9.880 9.035) 19.587 1.793 ( 5.378 0.676 -7.366) 9.145 2.072 ( -5.157 -2.975 5.872) 8.362 2.333 ( 4.139 0.949 -5.525) 6.968 2.571 ( -3.201 -2.593 -2.781) 4.971 2.724 ( -2.136 3.564 3.209) 5.250 2.975 ( -5.788 6.327 0.170) 8.576 3.189 ( 5.414 -2.520 4.275) 7.344 3.319 ( 5.114 -3.042 1.531) 6.145 20.995 ( 1.769 -8.358 0.590) 8.563 21.518 ( -1.503 -1.461 0.705) 2.211 21.538 ( -2.465 -4.838 -1.713) 5.693 21.934 ( 8.182 7.962 1.328) 11.494 22.754 ( 27.354 23.866 -20.340) 41.612 24.620 ( -43.099 -19.712 4.648) 47.620 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 12.265 6.122 1.357) 13.775 1.327 ( 14.249 -1.827 5.961) 15.553 1.442 ( -0.463 1.713 -7.922) 8.118 1.889 ( -1.187 0.934 3.293) 3.623 1.913 ( 5.104 0.126 -4.485) 6.796 2.077 ( 8.149 4.092 4.869) 10.337 2.338 ( -1.563 -2.627 -1.206) 3.287 2.598 ( 4.334 0.478 -1.736) 4.693 2.662 ( -4.121 4.067 2.454) 6.288 2.841 ( -7.552 6.140 -0.009) 9.733 3.284 ( 4.847 -2.074 3.254) 6.195 3.435 ( 6.015 -4.496 2.930) 8.061 21.054 ( 4.045 -9.033 0.273) 9.902 21.481 ( -2.996 -6.403 -1.664) 7.262 21.492 ( -1.364 -2.088 -0.123) 2.498 22.035 ( 0.701 5.824 1.771) 6.128 23.123 ( 11.105 15.584 -11.253) 22.199 23.900 ( -28.503 -3.680 -6.845) 29.543 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 10.802 4.157 -0.836) 11.604 1.407 ( 1.269 0.400 -5.736) 5.888 1.638 ( 11.327 -2.520 5.378) 12.790 1.822 ( -0.343 2.508 1.990) 3.220 2.038 ( 4.674 -0.303 -3.885) 6.085 2.080 ( -5.188 -0.685 -5.230) 7.399 2.430 ( 7.710 0.769 6.120) 9.874 2.569 ( -5.327 3.119 1.419) 6.334 2.614 ( -4.409 0.971 2.595) 5.207 2.739 ( -0.943 5.369 -0.487) 5.473 3.388 ( 5.789 -2.232 1.977) 6.512 3.529 ( 3.277 -4.190 3.472) 6.353 21.143 ( 4.880 -8.280 -0.308) 9.616 21.412 ( -3.985 -7.775 -1.774) 8.915 21.486 ( 0.989 -1.610 -1.550) 2.444 21.933 ( -10.297 1.940 -0.308) 10.483 23.242 ( 3.275 10.517 -4.894) 12.054 23.542 ( -10.071 10.240 -12.928) 19.324 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 3.656 1.950 0.216) 4.149 1.455 ( 1.101 0.785 -1.981) 2.399 1.737 ( 5.179 -1.265 -0.478) 5.353 1.891 ( -8.229 -1.486 -4.346) 9.425 1.997 ( 10.508 2.139 0.568) 10.738 2.130 ( -0.065 0.972 -1.806) 2.052 2.434 ( -4.046 -0.347 1.154) 4.221 2.453 ( -4.765 1.213 0.805) 4.983 2.640 ( 5.593 3.895 5.035) 8.474 2.721 ( -2.313 2.875 2.743) 4.598 3.495 ( 4.672 -2.774 2.027) 5.799 3.552 ( -0.968 -3.533 2.888) 4.665 21.238 ( 4.797 -7.814 -0.916) 9.214 21.328 ( -4.515 -7.896 -1.425) 9.206 21.547 ( 5.623 -1.105 -3.347) 6.637 21.710 ( -10.869 -0.164 -3.247) 11.345 23.312 ( 4.345 11.731 -5.998) 13.873 23.407 ( -5.385 13.617 -9.617) 17.519 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 9.964 9.964 3.261) 14.463 1.099 ( 8.108 8.108 10.175) 15.330 1.490 ( -0.463 -0.463 -8.649) 8.673 1.825 ( 3.115 3.115 -8.716) 9.766 1.920 ( 4.418 4.418 5.131) 8.085 2.039 ( 4.081 4.081 6.633) 8.793 2.325 ( -2.195 -2.195 -3.284) 4.519 2.561 ( 1.904 1.904 -2.413) 3.616 2.774 ( 0.987 0.987 3.112) 3.410 3.091 ( -0.853 -0.853 6.343) 6.457 3.139 ( 2.909 2.909 -0.866) 4.204 3.268 ( -0.965 -0.965 1.243) 1.846 20.891 ( -1.807 -1.807 1.501) 2.963 21.436 ( -5.112 -5.112 -1.952) 7.488 21.486 ( -2.023 -2.023 0.745) 2.957 22.083 ( 5.970 5.970 2.694) 8.862 23.187 ( 17.335 17.335 -12.723) 27.620 24.182 ( -21.633 -21.633 -6.350) 31.246 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 9.225 8.985 1.416) 12.955 1.318 ( 11.116 1.311 5.906) 12.655 1.494 ( 2.039 3.746 -4.013) 5.856 1.886 ( -3.044 -1.028 2.876) 4.313 1.915 ( 5.751 0.570 -7.378) 9.372 2.140 ( -1.596 -0.438 -3.436) 3.813 2.333 ( 6.403 3.912 5.189) 9.123 2.609 ( 1.702 0.409 0.725) 1.894 2.752 ( -3.080 4.554 2.788) 6.164 2.978 ( -6.869 6.927 2.048) 9.968 3.238 ( 4.316 -2.000 1.666) 5.040 3.321 ( 5.760 -6.485 1.852) 8.869 20.912 ( 3.291 -4.525 0.983) 5.681 21.340 ( -4.684 -7.119 -1.684) 8.687 21.449 ( -1.489 -2.519 0.293) 2.941 22.106 ( -4.717 -0.007 2.744) 5.457 23.377 ( 3.706 8.345 -1.763) 9.300 23.904 ( -6.411 5.822 -19.510) 21.346 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 8.573 5.077 -1.465) 10.070 1.432 ( 2.231 2.872 -0.277) 3.648 1.614 ( 6.994 0.342 5.359) 8.818 1.865 ( 2.878 2.134 0.803) 3.672 2.021 ( -2.565 -1.843 -3.841) 4.973 2.058 ( 2.601 -1.120 -5.813) 6.466 2.453 ( 2.294 0.861 3.118) 3.966 2.586 ( -4.462 -0.393 4.106) 6.077 2.694 ( -0.892 6.217 3.254) 7.073 2.867 ( -4.075 6.779 -0.358) 7.918 3.332 ( 5.281 -3.181 1.540) 6.354 3.424 ( 4.050 -5.870 2.750) 7.644 20.996 ( 4.966 -5.675 0.030) 7.541 21.254 ( -4.222 -7.710 -1.253) 8.880 21.440 ( 0.942 -2.869 -0.806) 3.125 21.915 ( -13.102 -4.176 0.040) 13.752 23.454 ( 5.851 11.663 -2.795) 13.344 23.833 ( -3.354 17.346 -17.655) 24.977 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 2.089 3.074 0.007) 3.717 1.491 ( 1.269 3.399 0.527) 3.666 1.716 ( 6.135 -0.767 1.401) 6.339 1.861 ( -7.649 -1.550 -2.748) 8.274 2.036 ( 9.363 1.754 0.326) 9.531 2.148 ( 0.848 0.694 -1.998) 2.278 2.413 ( -2.216 -1.836 1.614) 3.300 2.471 ( -6.183 0.457 1.960) 6.503 2.738 ( 3.813 5.625 2.991) 7.425 2.805 ( -2.960 5.178 0.787) 6.016 3.426 ( 3.796 -3.943 2.040) 5.841 3.465 ( -0.021 -4.924 2.618) 5.577 21.091 ( 4.587 -6.356 -0.606) 7.861 21.174 ( -4.066 -7.165 -0.918) 8.289 21.501 ( 5.692 -3.320 -2.081) 6.910 21.667 ( -11.218 -4.072 -2.183) 12.132 23.595 ( 7.899 16.438 -6.999) 19.534 23.738 ( -6.397 18.654 -12.026) 23.098 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 5.730 5.730 -3.515) 8.833 1.392 ( 6.589 6.589 8.342) 12.507 1.586 ( 5.167 5.167 1.529) 7.466 1.871 ( 0.217 0.217 2.117) 2.139 1.946 ( 2.912 2.912 -8.442) 9.393 2.074 ( -4.936 -4.936 -4.439) 8.272 2.434 ( 3.982 3.982 3.128) 6.442 2.609 ( -0.284 -0.284 4.572) 4.590 2.809 ( 0.764 0.764 2.905) 3.100 3.044 ( -1.935 -1.935 3.637) 4.551 3.227 ( 0.254 0.254 1.284) 1.333 3.255 ( 2.830 2.830 -0.683) 4.060 20.883 ( 1.177 1.177 0.437) 1.721 21.216 ( -5.510 -5.510 -1.096) 7.870 21.403 ( -1.936 -1.936 0.279) 2.752 22.009 ( -9.530 -9.530 2.034) 13.630 23.513 ( 8.018 8.018 -0.791) 11.367 24.059 ( 7.361 7.361 -21.969) 24.311 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 4.862 3.712 -3.965) 7.290 1.518 ( 5.752 4.510 6.519) 9.794 1.657 ( 1.737 3.695 3.879) 5.632 1.913 ( 2.314 2.181 0.064) 3.180 1.975 ( -2.749 -1.595 -2.251) 3.895 2.042 ( 6.423 -0.607 -5.851) 8.709 2.436 ( -3.545 -2.723 1.666) 4.771 2.588 ( -3.125 0.374 4.693) 5.651 2.800 ( -0.076 3.756 2.927) 4.762 2.962 ( -4.475 2.017 0.977) 5.005 3.283 ( 4.452 -1.058 1.894) 4.953 3.339 ( 4.079 -1.936 0.558) 4.549 20.935 ( 3.561 -0.873 -0.482) 3.699 21.127 ( -3.740 -5.188 -0.677) 6.432 21.385 ( 0.376 -2.527 0.043) 2.556 21.783 ( -12.329 -8.659 0.338) 15.069 23.705 ( 11.117 13.849 -4.278) 18.267 24.138 ( 0.442 12.819 -18.514) 22.523 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 3.286 4.191 -0.903) 5.402 1.581 ( -0.312 5.197 2.225) 5.662 1.708 ( 5.127 0.046 2.616) 5.756 1.829 ( -6.491 -1.837 -0.666) 6.778 2.067 ( 7.200 1.495 -0.440) 7.367 2.153 ( 1.562 -0.196 -1.589) 2.237 2.367 ( -0.033 -2.660 1.681) 3.147 2.472 ( -7.684 -0.289 2.565) 8.106 2.831 ( 2.643 3.172 1.978) 4.578 2.888 ( -3.230 2.574 0.719) 4.192 3.362 ( 3.030 -1.956 1.916) 4.084 3.387 ( 0.611 -2.441 1.461) 2.909 21.005 ( 3.386 -2.554 -0.845) 4.324 21.065 ( -2.910 -4.023 -0.691) 5.013 21.430 ( 4.529 -3.700 -0.383) 5.861 21.566 ( -9.400 -5.855 -0.525) 11.087 23.918 ( 10.174 16.053 -8.860) 20.969 24.080 ( -6.041 15.606 -13.877) 21.740 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.665 4.665 -2.947) 7.225 1.597 ( 3.913 3.913 6.682) 8.676 1.719 ( 1.822 1.822 1.984) 3.252 1.875 ( -4.065 -4.065 -0.792) 5.803 2.039 ( 1.815 1.815 -7.113) 7.562 2.050 ( 5.917 5.917 3.085) 8.919 2.362 ( -4.339 -4.339 1.674) 6.361 2.567 ( -3.364 -3.364 3.854) 6.123 2.833 ( 0.436 0.436 2.684) 2.754 2.948 ( -2.339 -2.339 1.650) 3.697 3.306 ( 2.785 2.785 1.835) 4.345 3.347 ( 1.829 1.829 -0.578) 2.650 20.947 ( 1.633 1.633 -1.147) 2.578 21.052 ( -2.669 -2.669 -0.485) 3.806 21.352 ( -0.675 -0.675 0.811) 1.253 21.606 ( -8.920 -8.920 0.721) 12.636 23.973 ( 13.145 13.145 -7.234) 19.948 24.310 ( 4.706 4.706 -17.431) 18.658 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 4.032 4.928 -1.291) 6.497 1.666 ( 1.950 2.712 4.183) 5.353 1.728 ( 0.515 2.428 0.576) 2.548 1.790 ( -4.467 -2.098 1.140) 5.065 2.086 ( 3.605 0.122 -4.165) 5.510 2.144 ( 0.036 -0.718 -0.705) 1.007 2.326 ( 3.354 -0.986 3.393) 4.872 2.455 ( -7.482 -1.646 4.195) 8.735 2.852 ( 1.799 -0.465 2.214) 2.890 2.897 ( -2.641 -1.233 1.675) 3.361 3.360 ( 2.094 1.319 1.003) 2.670 3.376 ( 0.526 0.819 0.044) 0.974 20.983 ( 1.816 -0.039 -1.223) 2.190 21.014 ( -1.523 -1.395 -0.790) 2.212 21.368 ( 2.546 -2.475 1.192) 3.745 21.455 ( -6.342 -5.283 1.087) 8.326 24.197 ( 9.397 12.120 -11.036) 18.894 24.322 ( -3.201 8.975 -14.752) 17.562 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 1.272 1.272 5.635) 5.915 1.708 ( 1.738 1.738 1.876) 3.093 1.760 ( 0.071 0.071 0.154) 0.184 1.772 ( 0.692 0.692 -3.226) 3.372 2.085 ( 0.557 0.557 -5.903) 5.956 2.116 ( -2.112 -2.112 -3.982) 4.978 2.344 ( 2.658 2.658 6.933) 7.886 2.406 ( -3.209 -3.209 6.688) 8.083 2.844 ( 0.139 0.139 2.287) 2.295 2.864 ( -1.732 -1.732 2.103) 3.228 3.389 ( 1.163 1.163 0.060) 1.646 3.394 ( 0.602 0.602 -0.360) 0.924 20.991 ( 0.560 0.560 -1.292) 1.516 20.999 ( -0.401 -0.401 -1.062) 1.204 21.342 ( -0.005 -0.005 2.096) 2.097 21.372 ( -3.039 -3.039 2.057) 4.764 24.376 ( 6.023 6.023 -13.071) 15.601 24.423 ( 1.306 1.306 -14.445) 14.562 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 0.000 7.750) 7.750 0.897 ( 0.000 0.000 7.750) 7.750 1.376 ( -0.000 0.000 20.002) 20.002 1.536 ( 0.000 0.000 -5.381) 5.381 1.536 ( -0.000 0.000 -5.381) 5.381 1.729 ( 0.000 0.000 -15.741) 15.741 2.570 ( 0.000 -0.000 -1.254) 1.254 2.782 ( -0.000 -0.000 2.039) 2.039 2.782 ( 0.000 0.000 2.039) 2.039 2.981 ( 0.000 0.000 -1.115) 1.115 2.981 ( 0.000 -0.000 -1.115) 1.115 3.254 ( -0.000 0.000 1.720) 1.720 21.064 ( 0.000 0.000 -0.392) 0.392 21.064 ( 0.000 0.000 -0.392) 0.392 21.561 ( -0.000 -0.000 0.086) 0.086 21.616 ( -0.000 -0.000 -0.236) 0.236 21.616 ( -0.000 0.000 -0.236) 0.236 26.367 ( -0.000 0.000 1.017) 1.017 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 2.232 0.000 12.096) 12.301 0.980 ( 8.090 0.000 6.994) 10.694 1.321 ( -4.955 0.000 -4.098) 6.430 1.563 ( 7.312 0.000 5.685) 9.262 1.572 ( 3.633 0.000 -5.136) 6.291 1.901 ( 12.982 0.000 -8.249) 15.381 2.433 ( -10.446 0.000 0.552) 10.461 2.715 ( -6.479 0.000 0.052) 6.480 2.768 ( -1.501 0.000 1.925) 2.441 2.956 ( -2.519 0.000 -1.046) 2.728 3.115 ( 10.759 0.000 0.441) 10.768 3.279 ( 2.195 0.000 1.123) 2.465 21.075 ( 1.123 0.000 -0.348) 1.176 21.445 ( 32.632 0.000 -3.541) 32.824 21.563 ( 1.570 0.000 0.299) 1.598 21.608 ( -0.873 0.000 -0.334) 0.935 21.690 ( 7.360 0.000 -0.634) 7.388 25.923 ( -42.312 0.000 2.135) 42.366 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.412 0.000 13.426) 13.641 1.189 ( 12.861 0.000 5.462) 13.973 1.241 ( -2.570 0.000 -14.256) 14.485 1.672 ( 6.489 0.000 -4.479) 7.885 1.805 ( 15.116 0.000 7.636) 16.935 2.150 ( 9.594 0.000 -1.698) 9.743 2.241 ( -6.644 0.000 -1.085) 6.731 2.575 ( -6.691 0.000 -1.166) 6.792 2.724 ( -3.048 0.000 1.595) 3.440 2.883 ( -5.025 0.000 -0.838) 5.094 3.300 ( 5.026 0.000 3.820) 6.313 3.354 ( 7.938 0.000 -1.295) 8.043 21.108 ( 2.232 0.000 -0.260) 2.247 21.538 ( -1.278 0.000 0.067) 1.280 21.582 ( -1.798 0.000 -0.567) 1.885 21.850 ( 9.268 0.000 0.848) 9.307 22.197 ( 35.397 0.000 -7.201) 36.122 24.913 ( -56.463 0.000 1.710) 56.488 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 7.085 0.000 6.349) 9.514 1.231 ( 1.628 0.000 -9.647) 9.784 1.461 ( 14.639 0.000 3.936) 15.159 1.816 ( 8.086 0.000 -3.568) 8.838 1.997 ( -2.697 0.000 6.179) 6.742 2.083 ( -1.099 0.000 -2.121) 2.389 2.373 ( 8.413 0.000 2.449) 8.762 2.532 ( 4.463 0.000 -3.433) 5.630 2.649 ( -4.579 0.000 1.089) 4.707 2.762 ( -7.378 0.000 -0.489) 7.394 3.366 ( 3.358 0.000 1.978) 3.897 3.519 ( 7.353 0.000 0.989) 7.419 21.162 ( 3.246 0.000 -0.227) 3.254 21.503 ( -2.089 0.000 -0.205) 2.099 21.538 ( -2.754 0.000 -0.792) 2.865 21.981 ( 2.523 0.000 0.978) 2.706 22.744 ( 20.272 0.000 -5.512) 21.008 23.904 ( -43.598 0.000 -1.778) 43.635 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 9.822 0.000 0.627) 9.842 1.298 ( 4.970 0.000 -3.938) 6.341 1.745 ( 14.293 0.000 2.556) 14.520 1.858 ( -7.657 0.000 3.500) 8.419 1.976 ( 7.902 0.000 -2.518) 8.293 1.998 ( -8.154 0.000 -3.919) 9.047 2.548 ( -5.732 0.000 0.483) 5.752 2.552 ( 9.127 0.000 5.326) 10.567 2.600 ( -8.958 0.000 -0.025) 8.958 2.669 ( 6.578 0.000 -2.313) 6.973 3.447 ( 5.107 0.000 1.209) 5.248 3.622 ( 2.957 0.000 1.462) 3.299 21.233 ( 4.008 0.000 -0.325) 4.022 21.469 ( -0.916 0.000 -0.994) 1.352 21.475 ( -3.619 0.000 -0.872) 3.723 21.895 ( -10.999 0.000 0.261) 11.002 23.007 ( 7.959 0.000 -3.169) 8.566 23.314 ( -16.960 0.000 -4.445) 17.533 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 5.422 0.000 0.074) 5.422 1.408 ( 4.925 0.000 -1.460) 5.137 1.746 ( -2.166 0.000 0.740) 2.289 1.824 ( -8.487 0.000 -3.228) 9.080 1.997 ( 10.739 0.000 1.112) 10.796 2.092 ( 2.263 0.000 -1.084) 2.509 2.438 ( -5.000 0.000 0.273) 5.007 2.442 ( -5.330 0.000 -0.030) 5.330 2.693 ( 5.045 0.000 3.009) 5.874 2.740 ( 0.502 0.000 0.745) 0.899 3.554 ( 5.354 0.000 1.015) 5.449 3.631 ( -1.987 0.000 1.286) 2.367 21.315 ( 4.356 0.000 -0.539) 4.389 21.399 ( -4.208 0.000 -0.765) 4.277 21.493 ( 4.139 0.000 -1.750) 4.493 21.648 ( -11.671 0.000 -1.440) 11.760 23.099 ( 2.624 0.000 -2.493) 3.619 23.147 ( -3.423 0.000 -3.910) 5.197 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 2.193 2.193 13.176) 13.536 1.011 ( 5.487 5.487 7.342) 10.682 1.308 ( -1.826 -1.826 -10.566) 10.877 1.574 ( 1.817 1.817 -5.656) 6.213 1.654 ( 9.324 9.324 7.470) 15.155 2.010 ( 9.416 9.416 -5.712) 14.489 2.339 ( -7.791 -7.791 0.994) 11.063 2.636 ( -5.917 -5.917 -0.697) 8.397 2.792 ( 0.501 0.501 1.734) 1.873 3.022 ( 2.036 2.036 -0.831) 2.997 3.127 ( 4.112 4.112 1.261) 5.951 3.283 ( 0.571 0.571 0.785) 1.126 21.006 ( -2.568 -2.568 0.059) 3.632 21.552 ( -0.674 -0.674 0.349) 1.015 21.563 ( -2.711 -2.711 -0.607) 3.882 21.776 ( 11.597 11.597 1.298) 16.453 21.853 ( 28.404 28.404 -7.233) 40.815 25.543 ( -36.448 -36.448 2.377) 51.600 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 3.173 4.684 11.460) 12.780 1.196 ( 12.185 1.449 6.250) 13.771 1.265 ( -1.754 2.260 -12.710) 13.028 1.655 ( 6.199 -1.033 -5.339) 8.246 1.890 ( 12.879 7.714 6.298) 16.280 2.160 ( -4.020 -2.417 2.783) 5.454 2.230 ( 6.106 2.497 -4.341) 7.897 2.527 ( -4.207 -3.338 -1.557) 5.592 2.772 ( -2.545 3.448 1.520) 4.547 2.968 ( -5.484 7.801 -0.426) 9.545 3.271 ( 5.858 -3.024 3.837) 7.628 3.321 ( 5.446 -2.984 -1.309) 6.346 21.003 ( 1.731 -7.188 0.219) 7.397 21.511 ( -2.720 -5.395 -0.765) 6.090 21.530 ( -1.633 -1.046 0.320) 1.966 21.959 ( 8.792 8.928 1.066) 12.576 22.486 ( 30.470 24.774 -7.594) 39.998 24.667 ( -49.042 -23.572 0.929) 54.421 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 7.161 5.369 5.880) 10.709 1.260 ( 1.489 3.334 -8.464) 9.218 1.459 ( 14.368 0.274 4.373) 15.021 1.800 ( 8.394 -1.440 -4.251) 9.518 1.989 ( -5.718 -1.359 4.764) 7.565 2.085 ( -0.713 0.227 -2.849) 2.945 2.383 ( 7.977 1.399 4.151) 9.100 2.542 ( 6.032 1.510 -3.425) 7.099 2.699 ( -4.834 4.342 1.187) 6.605 2.836 ( -7.738 7.024 -0.291) 10.455 3.338 ( 3.356 -2.736 1.812) 4.693 3.472 ( 7.330 -4.785 0.955) 8.806 21.058 ( 3.703 -8.163 0.114) 8.965 21.454 ( -3.206 -6.915 -0.849) 7.669 21.492 ( -2.099 -1.329 -0.016) 2.484 22.068 ( 0.518 6.706 1.289) 6.848 22.953 ( 17.177 18.622 -5.394) 25.902 23.802 ( -36.178 -9.287 -2.884) 37.462 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 8.824 3.727 0.636) 9.600 1.321 ( 4.622 3.515 -3.132) 6.598 1.734 ( 12.568 -0.909 3.738) 13.144 1.858 ( -5.405 -0.101 1.536) 5.620 1.971 ( 8.264 -0.436 -2.659) 8.692 1.993 ( -7.161 -0.586 -3.255) 7.887 2.521 ( 2.739 -1.517 2.829) 4.220 2.587 ( -6.195 3.133 0.329) 6.950 2.658 ( 1.847 3.440 2.401) 4.584 2.715 ( -0.280 5.623 -1.987) 5.970 3.421 ( 5.195 -2.564 1.102) 5.898 3.577 ( 3.282 -4.397 1.424) 5.669 21.139 ( 4.419 -7.783 -0.121) 8.951 21.386 ( -3.789 -7.509 -0.788) 8.448 21.462 ( -0.515 -1.070 -0.787) 1.425 21.935 ( -13.164 2.091 0.284) 13.332 23.169 ( 5.941 14.534 -2.259) 15.863 23.349 ( -10.979 4.409 -5.991) 13.261 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 4.623 1.291 -0.769) 4.861 1.431 ( 4.217 2.904 -0.170) 5.123 1.750 ( -1.292 0.429 1.263) 1.857 1.823 ( -7.102 0.044 -2.514) 7.534 2.009 ( 10.074 0.996 0.524) 10.137 2.098 ( 2.686 0.633 -1.209) 3.013 2.446 ( -4.847 0.101 0.264) 4.855 2.463 ( -5.417 1.992 0.245) 5.777 2.717 ( 3.664 2.588 2.637) 5.204 2.753 ( 0.387 1.578 0.465) 1.690 3.526 ( 5.048 -2.774 1.012) 5.848 3.594 ( -1.529 -3.586 1.279) 4.102 21.225 ( 4.364 -7.430 -0.387) 8.626 21.308 ( -4.179 -7.502 -0.620) 8.610 21.497 ( 4.774 -0.429 -1.550) 5.038 21.664 ( -12.312 0.249 -1.366) 12.390 23.230 ( 1.707 11.721 -1.936) 12.002 23.260 ( -1.536 11.607 -5.089) 12.767 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 5.138 5.138 5.811) 9.304 1.281 ( 7.722 7.722 7.449) 13.219 1.324 ( 3.760 3.760 -7.860) 9.489 1.664 ( 2.696 2.696 -6.812) 7.806 2.019 ( 0.989 0.989 4.960) 5.154 2.093 ( -0.867 -0.867 -1.516) 1.950 2.317 ( 5.084 5.084 1.948) 7.448 2.503 ( 2.129 2.129 -2.850) 4.146 2.819 ( 0.812 0.812 1.335) 1.761 3.126 ( 3.074 3.074 -0.458) 4.372 3.192 ( -0.736 -0.736 3.759) 3.900 3.272 ( -1.087 -1.087 -0.661) 1.673 20.912 ( -1.731 -1.731 0.603) 2.522 21.407 ( -5.063 -5.063 -0.876) 7.214 21.498 ( -2.160 -2.160 0.400) 3.080 22.128 ( 6.828 6.828 1.617) 9.791 22.984 ( 23.543 23.543 -6.715) 33.965 24.106 ( -30.591 -30.591 -1.906) 43.304 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 5.402 4.405 0.527) 6.990 1.388 ( 3.633 9.754 -0.245) 10.412 1.491 ( 12.164 3.364 4.214) 13.306 1.771 ( 7.932 -1.223 -6.173) 10.125 1.946 ( -4.930 -2.672 2.568) 6.167 2.072 ( -3.679 -1.922 -2.861) 5.041 2.432 ( 5.927 3.121 3.820) 7.712 2.596 ( 5.793 3.761 -1.350) 7.038 2.792 ( -3.356 4.656 1.226) 5.869 3.001 ( -8.731 8.911 0.448) 12.484 3.273 ( 3.119 -3.264 1.430) 4.736 3.344 ( 7.513 -7.800 0.548) 10.844 20.926 ( 2.649 -4.497 0.417) 5.236 21.316 ( -4.370 -6.749 -0.748) 8.075 21.454 ( -2.146 -2.438 0.134) 3.251 22.154 ( -5.797 0.218 1.725) 6.052 23.337 ( 11.777 17.689 -2.027) 21.347 23.627 ( -15.130 -5.611 -7.894) 17.964 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 6.151 2.820 -1.795) 7.001 1.461 ( 3.789 9.256 1.378) 10.096 1.722 ( 9.454 -0.081 5.093) 10.739 1.854 ( -1.573 -0.293 -2.110) 2.648 1.962 ( 8.964 -0.387 -2.513) 9.318 1.976 ( -4.578 -1.054 -1.767) 5.019 2.494 ( -0.634 -1.536 1.117) 2.002 2.634 ( -4.581 1.603 1.153) 4.988 2.750 ( 1.490 5.806 2.093) 6.350 2.855 ( -4.988 7.658 -0.720) 9.167 3.359 ( 5.314 -3.391 0.904) 6.368 3.464 ( 4.288 -6.759 1.174) 8.090 20.997 ( 4.329 -5.775 0.026) 7.217 21.236 ( -3.920 -7.236 -0.556) 8.249 21.428 ( -0.094 -2.227 -0.415) 2.267 21.919 ( -15.734 -4.110 0.262) 16.264 23.429 ( 1.958 10.595 0.600) 10.791 23.557 ( 2.092 16.577 -9.942) 19.443 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 5.256 2.527 -0.997) 5.917 1.509 ( -0.066 4.761 0.647) 4.805 1.764 ( 0.707 1.021 2.522) 2.812 1.829 ( -4.796 0.610 -0.983) 4.933 2.025 ( 9.292 0.389 -0.856) 9.339 2.113 ( 3.241 0.862 -1.195) 3.560 2.430 ( -2.503 -1.854 0.331) 3.132 2.498 ( -7.428 1.320 0.767) 7.583 2.789 ( 1.707 4.300 2.069) 5.068 2.812 ( -0.790 4.494 -0.268) 4.570 3.457 ( 4.181 -3.970 0.997) 5.851 3.503 ( -0.283 -5.351 1.168) 5.484 21.083 ( 4.271 -6.356 -0.255) 7.662 21.161 ( -3.848 -6.871 -0.402) 7.885 21.470 ( 4.981 -2.132 -0.992) 5.508 21.635 ( -12.086 -3.028 -0.966) 12.497 23.496 ( 4.121 15.109 -2.850) 15.918 23.560 ( -1.921 17.180 -5.629) 18.181 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 4.664 4.664 -1.603) 6.788 1.561 ( 6.140 6.140 8.791) 12.357 1.615 ( 8.648 8.648 0.970) 12.269 1.777 ( 3.062 3.062 -8.747) 9.760 1.899 ( -1.542 -1.542 0.863) 2.346 2.016 ( -3.508 -3.508 -1.628) 5.221 2.477 ( 0.935 0.935 1.218) 1.797 2.665 ( 2.533 2.533 1.422) 3.854 2.850 ( 0.717 0.717 1.204) 1.574 3.098 ( -3.604 -3.604 1.708) 5.376 3.244 ( 2.858 2.858 -0.341) 4.056 3.248 ( 0.965 0.965 0.662) 1.517 20.890 ( 0.487 0.487 0.187) 0.713 21.200 ( -5.069 -5.069 -0.482) 7.185 21.407 ( -2.038 -2.038 0.125) 2.885 22.043 ( -10.943 -10.943 1.219) 15.524 23.520 ( 4.757 4.757 1.781) 6.959 23.714 ( 10.461 10.461 -12.281) 19.228 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 5.540 4.490 -1.530) 7.293 1.634 ( 0.756 7.355 4.248) 8.527 1.732 ( 4.087 0.795 4.646) 6.239 1.855 ( 2.593 0.834 -6.361) 6.919 1.945 ( -1.419 -1.723 0.113) 2.235 1.980 ( 8.911 2.501 -1.302) 9.347 2.450 ( -3.825 -3.245 0.195) 5.020 2.654 ( -4.422 0.327 1.880) 4.816 2.845 ( 0.127 3.106 1.435) 3.423 2.974 ( -5.818 3.520 0.280) 6.805 3.312 ( 4.627 -0.758 0.915) 4.777 3.349 ( 4.971 -3.824 0.335) 6.281 20.928 ( 3.013 -1.448 -0.212) 3.350 21.117 ( -3.593 -4.856 -0.298) 6.048 21.386 ( 0.092 -1.859 -0.000) 1.861 21.789 ( -13.538 -8.512 0.220) 15.993 23.647 ( 7.731 11.839 -1.531) 14.222 23.861 ( 4.054 13.296 -8.747) 16.424 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 5.349 4.054 -0.964) 6.780 1.602 ( -3.516 4.539 0.240) 5.747 1.786 ( 2.545 1.058 4.184) 5.010 1.844 ( -3.188 0.810 0.844) 3.395 2.018 ( 8.241 -1.155 -2.941) 8.826 2.128 ( 1.088 0.358 -1.018) 1.533 2.385 ( 1.198 -2.113 0.456) 2.471 2.515 ( -8.706 0.623 1.381) 8.837 2.863 ( 1.387 2.744 1.121) 3.272 2.897 ( -2.408 3.323 0.183) 4.108 3.391 ( 2.843 -2.333 0.889) 3.784 3.409 ( 1.078 -3.627 0.702) 3.849 20.992 ( 3.376 -2.871 -0.379) 4.448 21.054 ( -3.052 -3.992 -0.310) 5.034 21.424 ( 4.210 -2.364 -0.204) 4.833 21.558 ( -9.636 -4.548 -0.258) 10.658 23.790 ( 6.356 14.431 -3.863) 16.235 23.876 ( -2.172 14.567 -6.269) 16.007 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 5.391 5.391 -1.048) 7.695 1.726 ( -0.691 -0.691 -0.375) 1.047 1.737 ( 3.008 3.008 7.856) 8.933 1.895 ( 2.729 2.729 -7.958) 8.845 1.905 ( -1.830 -1.830 2.186) 3.388 2.077 ( 6.272 6.272 0.129) 8.870 2.370 ( -4.213 -4.213 -0.064) 5.959 2.630 ( -3.338 -3.338 1.976) 5.118 2.870 ( 0.306 0.306 1.113) 1.195 2.975 ( -2.435 -2.435 0.895) 3.559 3.333 ( 2.346 2.346 0.835) 3.421 3.338 ( 1.906 1.906 -0.283) 2.710 20.930 ( 1.303 1.303 -0.513) 1.913 21.045 ( -2.728 -2.728 -0.212) 3.864 21.364 ( -0.206 -0.206 0.358) 0.462 21.617 ( -8.643 -8.643 0.304) 12.227 23.869 ( 10.432 10.432 -3.110) 15.077 24.052 ( 6.265 6.265 -7.944) 11.900 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 4.644 5.046 -0.850) 6.910 1.680 ( -3.245 3.365 -0.796) 4.742 1.801 ( 3.045 0.464 5.464) 6.272 1.856 ( -2.633 0.202 2.931) 3.945 1.985 ( 6.010 -1.901 -4.991) 8.040 2.106 ( -4.702 -3.033 -2.332) 6.062 2.377 ( 6.108 1.723 1.615) 6.548 2.522 ( -7.282 -0.100 2.109) 7.582 2.884 ( 1.335 -0.295 0.959) 1.670 2.922 ( -2.501 -0.659 0.759) 2.695 3.375 ( 1.380 0.447 0.463) 1.523 3.376 ( 1.229 0.070 0.050) 1.232 20.965 ( 2.016 -0.232 -0.549) 2.102 21.003 ( -1.884 -1.554 -0.353) 2.467 21.385 ( 2.624 -1.477 0.521) 3.055 21.470 ( -6.119 -4.250 0.457) 7.464 24.035 ( 6.381 10.435 -4.897) 13.175 24.106 ( -0.631 8.756 -6.635) 11.004 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 3.824 3.824 -0.770) 5.462 1.726 ( 0.869 0.869 -1.162) 1.692 1.810 ( 0.898 0.898 5.719) 5.859 1.842 ( -1.718 -1.718 4.624) 5.223 1.969 ( 0.981 0.981 -5.774) 5.938 2.026 ( -4.315 -4.315 -4.430) 7.541 2.438 ( 3.817 3.817 2.684) 6.028 2.501 ( -2.251 -2.251 2.765) 4.217 2.876 ( 0.034 0.034 0.952) 0.953 2.894 ( -1.620 -1.620 0.908) 2.465 3.389 ( 0.667 0.667 -0.175) 0.959 3.390 ( 0.601 0.601 0.033) 0.850 20.972 ( 0.648 0.648 -0.577) 1.083 20.984 ( -0.624 -0.624 -0.473) 1.001 21.373 ( 0.334 0.334 0.931) 1.044 21.402 ( -2.628 -2.628 0.903) 3.825 24.184 ( 4.648 4.648 -5.849) 8.799 24.211 ( 1.986 1.986 -6.488) 7.070 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15246 10.0 371.128 371.128 276.870 -0.000 0.000 0.000 3/15246 20.0 59.300 59.300 34.864 0.000 0.000 0.000 3/15246 30.0 28.552 28.552 16.893 0.000 0.000 0.000 3/15246 40.0 19.280 19.280 11.433 0.000 0.000 0.000 3/15246 50.0 14.828 14.828 8.766 0.000 0.000 0.000 3/15246 60.0 12.152 12.152 7.155 0.000 0.000 0.000 3/15246 70.0 10.336 10.336 6.063 0.000 0.000 0.000 3/15246 80.0 9.010 9.010 5.269 0.000 0.000 0.000 3/15246 90.0 7.992 7.992 4.663 0.000 0.000 0.000 3/15246 100.0 7.183 7.183 4.182 0.000 0.000 0.000 3/15246 110.0 6.522 6.522 3.791 0.000 0.000 0.000 3/15246 120.0 5.969 5.969 3.465 0.000 0.000 0.000 3/15246 130.0 5.500 5.500 3.189 0.000 0.000 0.000 3/15246 140.0 5.094 5.094 2.950 0.000 0.000 0.000 3/15246 150.0 4.740 4.740 2.742 0.000 0.000 0.000 3/15246 160.0 4.428 4.428 2.559 0.000 0.000 0.000 3/15246 170.0 4.151 4.151 2.396 0.000 0.000 0.000 3/15246 180.0 3.903 3.903 2.251 0.000 0.000 0.000 3/15246 190.0 3.680 3.680 2.120 0.000 0.000 0.000 3/15246 200.0 3.478 3.478 2.002 0.000 0.000 0.000 3/15246 210.0 3.295 3.295 1.895 0.000 0.000 0.000 3/15246 220.0 3.129 3.129 1.798 0.000 0.000 0.000 3/15246 230.0 2.977 2.977 1.709 0.000 0.000 0.000 3/15246 240.0 2.839 2.839 1.628 0.000 0.000 0.000 3/15246 250.0 2.711 2.711 1.554 0.000 0.000 0.000 3/15246 260.0 2.594 2.594 1.485 0.000 0.000 0.000 3/15246 270.0 2.486 2.486 1.422 0.000 0.000 0.000 3/15246 280.0 2.386 2.386 1.364 0.000 0.000 0.000 3/15246 290.0 2.293 2.293 1.310 0.000 0.000 0.000 3/15246 300.0 2.207 2.207 1.260 0.000 0.000 0.000 3/15246 310.0 2.127 2.127 1.214 0.000 0.000 0.000 3/15246 320.0 2.053 2.053 1.171 0.000 0.000 0.000 3/15246 330.0 1.983 1.983 1.131 0.000 0.000 0.000 3/15246 340.0 1.918 1.918 1.093 0.000 0.000 0.000 3/15246 350.0 1.857 1.857 1.058 0.000 0.000 0.000 3/15246 360.0 1.800 1.800 1.024 0.000 0.000 0.000 3/15246 370.0 1.746 1.746 0.993 0.000 0.000 0.000 3/15246 380.0 1.695 1.695 0.964 0.000 0.000 0.000 3/15246 390.0 1.647 1.647 0.936 0.000 0.000 0.000 3/15246 400.0 1.601 1.601 0.910 0.000 0.000 0.000 3/15246 410.0 1.558 1.558 0.885 0.000 0.000 0.000 3/15246 420.0 1.518 1.518 0.862 0.000 0.000 0.000 3/15246 430.0 1.479 1.479 0.840 0.000 0.000 0.000 3/15246 440.0 1.442 1.442 0.819 0.000 0.000 0.000 3/15246 450.0 1.408 1.408 0.799 0.000 0.000 0.000 3/15246 460.0 1.374 1.374 0.780 0.000 0.000 0.000 3/15246 470.0 1.343 1.343 0.761 0.000 0.000 0.000 3/15246 480.0 1.312 1.312 0.744 0.000 0.000 0.000 3/15246 490.0 1.283 1.283 0.728 0.000 0.000 0.000 3/15246 500.0 1.256 1.256 0.712 0.000 0.000 0.000 3/15246 510.0 1.229 1.229 0.697 0.000 0.000 0.000 3/15246 520.0 1.204 1.204 0.682 0.000 0.000 0.000 3/15246 530.0 1.180 1.180 0.668 0.000 0.000 0.000 3/15246 540.0 1.156 1.156 0.655 0.000 0.000 0.000 3/15246 550.0 1.134 1.134 0.642 0.000 0.000 0.000 3/15246 560.0 1.112 1.112 0.630 0.000 0.000 0.000 3/15246 570.0 1.091 1.091 0.618 0.000 0.000 0.000 3/15246 580.0 1.071 1.071 0.606 0.000 0.000 0.000 3/15246 590.0 1.052 1.052 0.595 0.000 0.000 0.000 3/15246 600.0 1.034 1.034 0.585 0.000 0.000 0.000 3/15246 610.0 1.016 1.016 0.575 0.000 0.000 0.000 3/15246 620.0 0.998 0.998 0.565 0.000 0.000 0.000 3/15246 630.0 0.982 0.982 0.555 0.000 0.000 0.000 3/15246 640.0 0.966 0.966 0.546 0.000 0.000 0.000 3/15246 650.0 0.950 0.950 0.537 0.000 0.000 0.000 3/15246 660.0 0.935 0.935 0.529 0.000 0.000 0.000 3/15246 670.0 0.920 0.920 0.520 0.000 0.000 0.000 3/15246 680.0 0.906 0.906 0.512 0.000 0.000 0.000 3/15246 690.0 0.892 0.892 0.504 0.000 0.000 0.000 3/15246 700.0 0.879 0.879 0.497 0.000 0.000 0.000 3/15246 710.0 0.866 0.866 0.489 0.000 0.000 0.000 3/15246 720.0 0.853 0.853 0.482 0.000 0.000 0.000 3/15246 730.0 0.841 0.841 0.475 0.000 0.000 0.000 3/15246 740.0 0.829 0.829 0.469 0.000 0.000 0.000 3/15246 750.0 0.818 0.818 0.462 0.000 0.000 0.000 3/15246 760.0 0.807 0.807 0.456 0.000 0.000 0.000 3/15246 770.0 0.796 0.796 0.450 0.000 0.000 0.000 3/15246 780.0 0.785 0.785 0.444 0.000 0.000 0.000 3/15246 790.0 0.775 0.775 0.438 0.000 0.000 0.000 3/15246 800.0 0.765 0.765 0.432 0.000 0.000 0.000 3/15246 810.0 0.755 0.755 0.427 0.000 0.000 0.000 3/15246 820.0 0.746 0.746 0.421 0.000 0.000 0.000 3/15246 830.0 0.736 0.736 0.416 0.000 0.000 0.000 3/15246 840.0 0.727 0.727 0.411 0.000 0.000 0.000 3/15246 850.0 0.718 0.718 0.406 0.000 0.000 0.000 3/15246 860.0 0.710 0.710 0.401 0.000 0.000 0.000 3/15246 870.0 0.701 0.701 0.396 0.000 0.000 0.000 3/15246 880.0 0.693 0.693 0.391 0.000 0.000 0.000 3/15246 890.0 0.685 0.685 0.387 0.000 0.000 0.000 3/15246 900.0 0.677 0.677 0.382 0.000 0.000 0.000 3/15246 910.0 0.670 0.670 0.378 0.000 0.000 0.000 3/15246 920.0 0.662 0.662 0.374 0.000 0.000 0.000 3/15246 930.0 0.655 0.655 0.370 0.000 0.000 0.000 3/15246 940.0 0.648 0.648 0.366 0.000 0.000 0.000 3/15246 950.0 0.641 0.641 0.362 0.000 0.000 0.000 3/15246 960.0 0.634 0.634 0.358 0.000 0.000 0.000 3/15246 970.0 0.627 0.627 0.354 0.000 0.000 0.000 3/15246 980.0 0.621 0.621 0.350 0.000 0.000 0.000 3/15246 990.0 0.614 0.614 0.347 0.000 0.000 0.000 3/15246 1000.0 0.608 0.608 0.343 0.000 0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:41:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|