----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:51:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.493926159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.493926159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.250693880000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 *3 Br 0.50000000000000 0.00000000000000 0.65831427620395 79.904 4 Br 0.00000000000000 0.50000000000000 0.34168572379605 79.904 *5 Ba 0.00000000000000 0.50000000000000 0.80513171650414 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19486828349586 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.493926159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.493926159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.250693880000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 2 *3 Br 0.50000000000000 0.00000000000000 0.65831427620395 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.34168572379605 79.904 > 4 *5 Ba 0.00000000000000 0.50000000000000 0.80513171650414 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.19486828349586 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.481778479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.481778479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.501387760000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 2 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 2 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 2 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 2 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 2 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 2 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 2 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 2 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 2 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 2 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 2 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 2 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 2 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 2 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 2 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 2 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 2 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 2 *37 Br 0.16666666666667 0.00000000000000 0.32915713810197 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.32915713810197 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.32915713810197 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.32915713810197 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.32915713810197 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.32915713810197 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.32915713810197 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.32915713810197 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.32915713810197 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.82915713810197 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.82915713810197 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.82915713810197 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.82915713810197 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.82915713810197 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.82915713810197 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.82915713810197 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.82915713810197 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.82915713810197 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.17084286189803 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.17084286189803 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.17084286189803 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.17084286189803 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.17084286189803 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.17084286189803 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.17084286189803 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.17084286189803 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.17084286189803 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.67084286189803 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.67084286189803 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.67084286189803 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.67084286189803 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.67084286189803 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.67084286189803 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.67084286189803 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.67084286189803 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.67084286189803 79.904 > 4 *73 Ba 0.00000000000000 0.16666666666667 0.40256585825207 137.327 > 5 74 Ba 0.33333333333333 0.16666666666667 0.40256585825207 137.327 > 5 75 Ba 0.66666666666667 0.16666666666667 0.40256585825207 137.327 > 5 76 Ba 0.00000000000000 0.50000000000000 0.40256585825207 137.327 > 5 77 Ba 0.33333333333333 0.50000000000000 0.40256585825207 137.327 > 5 78 Ba 0.66666666666667 0.50000000000000 0.40256585825207 137.327 > 5 79 Ba 0.00000000000000 0.83333333333333 0.40256585825207 137.327 > 5 80 Ba 0.33333333333333 0.83333333333333 0.40256585825207 137.327 > 5 81 Ba 0.66666666666667 0.83333333333333 0.40256585825207 137.327 > 5 82 Ba 0.00000000000000 0.16666666666667 0.90256585825207 137.327 > 5 83 Ba 0.33333333333333 0.16666666666667 0.90256585825207 137.327 > 5 84 Ba 0.66666666666667 0.16666666666667 0.90256585825207 137.327 > 5 85 Ba 0.00000000000000 0.50000000000000 0.90256585825207 137.327 > 5 86 Ba 0.33333333333333 0.50000000000000 0.90256585825207 137.327 > 5 87 Ba 0.66666666666667 0.50000000000000 0.90256585825207 137.327 > 5 88 Ba 0.00000000000000 0.83333333333333 0.90256585825207 137.327 > 5 89 Ba 0.33333333333333 0.83333333333333 0.90256585825207 137.327 > 5 90 Ba 0.66666666666667 0.83333333333333 0.90256585825207 137.327 > 5 91 Ba 0.16666666666667 0.00000000000000 0.09743414174793 137.327 > 6 92 Ba 0.50000000000000 0.00000000000000 0.09743414174793 137.327 > 6 93 Ba 0.83333333333333 0.00000000000000 0.09743414174793 137.327 > 6 94 Ba 0.16666666666667 0.33333333333333 0.09743414174793 137.327 > 6 95 Ba 0.50000000000000 0.33333333333333 0.09743414174793 137.327 > 6 96 Ba 0.83333333333333 0.33333333333333 0.09743414174793 137.327 > 6 97 Ba 0.16666666666667 0.66666666666667 0.09743414174793 137.327 > 6 98 Ba 0.50000000000000 0.66666666666667 0.09743414174793 137.327 > 6 99 Ba 0.83333333333333 0.66666666666667 0.09743414174793 137.327 > 6 100 Ba 0.16666666666667 0.00000000000000 0.59743414174793 137.327 > 6 101 Ba 0.50000000000000 0.00000000000000 0.59743414174793 137.327 > 6 102 Ba 0.83333333333333 0.00000000000000 0.59743414174793 137.327 > 6 103 Ba 0.16666666666667 0.33333333333333 0.59743414174793 137.327 > 6 104 Ba 0.50000000000000 0.33333333333333 0.59743414174793 137.327 > 6 105 Ba 0.83333333333333 0.33333333333333 0.59743414174793 137.327 > 6 106 Ba 0.16666666666667 0.66666666666667 0.59743414174793 137.327 > 6 107 Ba 0.50000000000000 0.66666666666667 0.59743414174793 137.327 > 6 108 Ba 0.83333333333333 0.66666666666667 0.59743414174793 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1935278 0.0000000 0.0000000 0.0000000 4.1935278 0.0000000 0.0000000 0.0000000 4.1500245 -------------------------- Born effective charges -------------------------- 1 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 2 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 3 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 4 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 5 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 6 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 ---------------------------------------------------------------------------- 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: 0.226 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.243 --------------------------------- 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 05:51:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:51:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.493926159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.493926159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.250693880000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 3 Br 0.50000000000000 0.00000000000000 0.65831427620395 79.904 4 Br 0.00000000000000 0.50000000000000 0.34168572379605 79.904 5 Ba 0.00000000000000 0.50000000000000 0.80513171650414 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19486828349586 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.481778479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.481778479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.501387760000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 19 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 19 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 19 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 19 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 19 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 19 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 19 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 19 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 19 37 Br 0.16666666666667 0.00000000000000 0.32915713810197 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32915713810197 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32915713810197 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32915713810197 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32915713810197 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32915713810197 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32915713810197 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32915713810197 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32915713810197 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82915713810197 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82915713810197 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82915713810197 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82915713810197 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82915713810197 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82915713810197 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82915713810197 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82915713810197 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82915713810197 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17084286189803 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17084286189803 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17084286189803 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17084286189803 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17084286189803 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17084286189803 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17084286189803 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17084286189803 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17084286189803 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67084286189803 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67084286189803 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67084286189803 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67084286189803 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67084286189803 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67084286189803 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67084286189803 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67084286189803 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67084286189803 79.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.40256585825207 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.40256585825207 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.40256585825207 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.40256585825207 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.40256585825207 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.40256585825207 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.40256585825207 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.40256585825207 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.40256585825207 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.90256585825207 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.90256585825207 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.90256585825207 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.90256585825207 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.90256585825207 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.90256585825207 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.90256585825207 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.90256585825207 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.90256585825207 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.09743414174793 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.09743414174793 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.09743414174793 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.09743414174793 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.09743414174793 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.09743414174793 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.09743414174793 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.09743414174793 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.09743414174793 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.59743414174793 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.59743414174793 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.59743414174793 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.59743414174793 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.59743414174793 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.59743414174793 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.59743414174793 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.59743414174793 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.59743414174793 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1935278 0.0000000 0.0000000 0.0000000 4.1935278 0.0000000 0.0000000 0.0000000 4.1500245 -------------------------- Born effective charges -------------------------- 1 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 2 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 3 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 4 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 5 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 6 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 ---------------------------------------------------------------------------- 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 05:51:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:51:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.493926159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.493926159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.250693880000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 3 Br 0.50000000000000 0.00000000000000 0.65831427620395 79.904 4 Br 0.00000000000000 0.50000000000000 0.34168572379605 79.904 5 Ba 0.00000000000000 0.50000000000000 0.80513171650414 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19486828349586 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.481778479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.481778479999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.501387760000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 19 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 19 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 19 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 19 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 19 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 19 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 19 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 19 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 19 37 Br 0.16666666666667 0.00000000000000 0.32915713810197 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32915713810197 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32915713810197 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32915713810197 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32915713810197 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32915713810197 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32915713810197 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32915713810197 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32915713810197 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82915713810197 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82915713810197 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82915713810197 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82915713810197 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82915713810197 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82915713810197 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82915713810197 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82915713810197 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82915713810197 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17084286189803 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17084286189803 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17084286189803 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17084286189803 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17084286189803 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17084286189803 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17084286189803 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17084286189803 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17084286189803 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67084286189803 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67084286189803 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67084286189803 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67084286189803 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67084286189803 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67084286189803 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67084286189803 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67084286189803 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67084286189803 79.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.40256585825207 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.40256585825207 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.40256585825207 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.40256585825207 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.40256585825207 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.40256585825207 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.40256585825207 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.40256585825207 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.40256585825207 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.90256585825207 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.90256585825207 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.90256585825207 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.90256585825207 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.90256585825207 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.90256585825207 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.90256585825207 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.90256585825207 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.90256585825207 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.09743414174793 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.09743414174793 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.09743414174793 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.09743414174793 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.09743414174793 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.09743414174793 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.09743414174793 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.09743414174793 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.09743414174793 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.59743414174793 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.59743414174793 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.59743414174793 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.59743414174793 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.59743414174793 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.59743414174793 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.59743414174793 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.59743414174793 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.59743414174793 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1935278 0.0000000 0.0000000 0.0000000 4.1935278 0.0000000 0.0000000 0.0000000 4.1500245 -------------------------- Born effective charges -------------------------- 1 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 2 H -1.0658708 0.0000000 0.0000000 0.0000000 -1.0658708 0.0000000 0.0000000 0.0000000 -0.9580783 3 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 4 Br -1.3545131 0.0000000 0.0000000 0.0000000 -1.3545131 0.0000000 0.0000000 0.0000000 -1.3798775 5 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 6 Ba 2.4203839 0.0000000 0.0000000 0.0000000 2.4203839 0.0000000 0.0000000 0.0000000 2.3379558 ---------------------------------------------------------------------------- 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: 0.79, 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 1.56e-04 1.56e-04 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 2.093 ( -0.000 0.000 0.000) 0.000 2.093 ( 0.000 -0.000 0.000) 0.000 2.755 ( 0.000 -0.000 0.000) 0.000 2.818 ( -0.000 0.000 0.000) 0.000 2.981 ( -0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.254 ( -0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( -0.000 0.000 -0.000) 0.000 22.019 ( -0.000 0.000 0.000) 0.000 22.019 ( 0.000 0.000 0.000) 0.000 22.854 ( 0.000 0.000 0.000) 0.000 22.939 ( 0.000 0.000 0.000) 0.000 22.939 ( 0.000 -0.000 0.000) 0.000 25.541 ( -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 1.56e-04 1.56e-04 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| 0.376 ( 19.187 0.000 0.000) 19.187 0.443 ( 21.826 0.000 0.000) 21.826 0.710 ( 34.532 0.000 0.000) 34.532 2.117 ( 2.369 0.000 0.000) 2.369 2.164 ( 5.967 0.000 0.000) 5.967 2.775 ( -4.054 0.000 0.000) 4.054 2.780 ( 2.996 0.000 0.000) 2.996 2.973 ( -0.767 0.000 0.000) 0.767 3.216 ( -3.768 0.000 0.000) 3.768 3.247 ( -3.092 0.000 0.000) 3.092 3.286 ( 0.726 0.000 0.000) 0.726 3.723 ( 1.713 0.000 0.000) 1.713 22.036 ( 1.700 0.000 0.000) 1.700 22.836 ( -1.683 0.000 0.000) 1.683 22.926 ( -1.351 0.000 0.000) 1.351 22.993 ( 4.970 0.000 0.000) 4.970 25.419 ( -11.620 0.000 0.000) 11.620 25.474 ( -5.467 0.000 0.000) 5.467 ======================= 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 1.56e-04 1.56e-04 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| 0.776 ( 20.195 0.000 0.000) 20.195 0.882 ( 21.510 0.000 0.000) 21.510 1.384 ( 31.772 0.000 0.000) 31.772 2.186 ( 4.334 0.000 0.000) 4.334 2.274 ( 3.793 0.000 0.000) 3.793 2.663 ( -6.787 0.000 0.000) 6.787 2.899 ( 8.740 0.000 0.000) 8.740 2.948 ( -1.729 0.000 0.000) 1.729 3.106 ( -6.978 0.000 0.000) 6.978 3.153 ( -6.154 0.000 0.000) 6.154 3.307 ( 1.444 0.000 0.000) 1.444 3.766 ( 2.368 0.000 0.000) 2.368 22.088 ( 3.443 0.000 0.000) 3.443 22.793 ( -2.407 0.000 0.000) 2.407 22.884 ( -2.837 0.000 0.000) 2.837 23.115 ( 6.168 0.000 0.000) 6.168 25.107 ( -17.910 0.000 0.000) 17.910 25.317 ( -9.768 0.000 0.000) 9.768 ======================= 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 1.56e-04 1.56e-04 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| 1.182 ( 19.662 0.000 0.000) 19.662 1.310 ( 20.783 0.000 0.000) 20.783 1.980 ( 26.702 0.000 0.000) 26.702 2.287 ( 5.428 0.000 0.000) 5.428 2.314 ( 0.812 0.000 0.000) 0.812 2.511 ( -7.932 0.000 0.000) 7.932 2.902 ( -2.922 0.000 0.000) 2.922 2.939 ( -9.267 0.000 0.000) 9.267 2.999 ( -8.977 0.000 0.000) 8.977 3.082 ( 6.926 0.000 0.000) 6.926 3.365 ( 5.503 0.000 0.000) 5.503 3.811 ( 1.889 0.000 0.000) 1.889 22.175 ( 5.122 0.000 0.000) 5.122 22.750 ( -1.486 0.000 0.000) 1.486 22.810 ( -4.434 0.000 0.000) 4.434 23.200 ( 1.150 0.000 0.000) 1.150 24.758 ( -14.896 0.000 0.000) 14.896 25.095 ( -11.750 0.000 0.000) 11.750 ======================= 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 1.56e-04 1.56e-04 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| 1.561 ( 17.559 0.000 0.000) 17.559 1.718 ( 19.399 0.000 0.000) 19.399 2.314 ( -6.082 0.000 0.000) 6.082 2.333 ( 1.630 0.000 0.000) 1.630 2.391 ( 4.144 0.000 0.000) 4.144 2.486 ( 17.593 0.000 0.000) 17.593 2.739 ( -10.228 0.000 0.000) 10.228 2.800 ( -10.125 0.000 0.000) 10.125 2.830 ( -4.128 0.000 0.000) 4.128 3.125 ( -1.958 0.000 0.000) 1.958 3.537 ( 9.880 0.000 0.000) 9.880 3.835 ( 0.253 0.000 0.000) 0.253 22.293 ( 6.453 0.000 0.000) 6.453 22.705 ( -5.908 0.000 0.000) 5.908 22.745 ( 1.314 0.000 0.000) 1.314 23.138 ( -6.937 0.000 0.000) 6.937 24.556 ( -4.696 0.000 0.000) 4.696 24.861 ( -10.928 0.000 0.000) 10.928 ======================= 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 1.56e-04 1.56e-04 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| 1.884 ( 14.136 0.000 0.000) 14.136 2.087 ( 16.841 0.000 0.000) 16.841 2.131 ( -10.515 0.000 0.000) 10.515 2.368 ( -8.976 0.000 0.000) 8.976 2.398 ( 5.039 0.000 0.000) 5.039 2.541 ( -8.891 0.000 0.000) 8.891 2.672 ( 0.010 0.000 0.000) 0.010 2.739 ( -4.648 0.000 0.000) 4.648 2.817 ( 13.473 0.000 0.000) 13.473 3.028 ( -7.507 0.000 0.000) 7.507 3.713 ( 6.967 0.000 0.000) 6.967 3.812 ( -2.816 0.000 0.000) 2.816 22.431 ( 7.107 0.000 0.000) 7.107 22.575 ( -6.899 0.000 0.000) 6.899 22.813 ( 5.511 0.000 0.000) 5.511 22.964 ( -8.953 0.000 0.000) 8.953 24.550 ( 3.330 0.000 0.000) 3.330 24.667 ( -7.948 0.000 0.000) 7.948 ======================= 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 1.56e-04 1.56e-04 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| 0.537 ( 13.774 13.774 0.000) 19.479 0.547 ( 13.341 13.341 0.000) 18.866 1.037 ( 24.719 24.719 0.000) 34.958 2.173 ( 3.790 3.790 0.000) 5.360 2.194 ( 3.749 3.749 0.000) 5.301 2.737 ( -3.628 -3.628 0.000) 5.130 2.803 ( 2.704 2.704 0.000) 3.824 2.989 ( 0.341 0.341 0.000) 0.482 3.179 ( -3.607 -3.607 0.000) 5.101 3.213 ( -3.166 -3.166 0.000) 4.477 3.298 ( 0.950 0.950 0.000) 1.344 3.719 ( 0.302 0.302 0.000) 0.427 21.934 ( -3.483 -3.483 0.000) 4.926 22.818 ( -1.730 -1.730 0.000) 2.447 22.884 ( -2.961 -2.961 0.000) 4.187 23.065 ( 5.677 5.677 0.000) 8.028 25.305 ( -10.727 -10.727 0.000) 15.171 25.536 ( 0.534 0.534 0.000) 0.755 ======================= 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 1.56e-04 1.56e-04 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| 0.867 ( 17.925 8.508 0.000) 19.841 0.900 ( 19.634 3.817 0.000) 20.001 1.576 ( 27.170 16.367 0.000) 31.719 2.245 ( 4.016 4.945 0.000) 6.370 2.285 ( 3.389 1.303 0.000) 3.631 2.636 ( -6.171 -2.592 0.000) 6.694 2.911 ( 8.000 1.474 0.000) 8.135 2.975 ( -1.661 1.944 0.000) 2.557 3.073 ( -6.647 -3.145 0.000) 7.354 3.120 ( -5.992 -3.116 0.000) 6.754 3.321 ( 1.474 1.280 0.000) 1.952 3.738 ( 1.402 -2.361 0.000) 2.745 21.940 ( 3.185 -9.968 0.000) 10.465 22.773 ( -2.515 -1.904 0.000) 3.155 22.813 ( -4.105 -5.652 0.000) 6.986 23.191 ( 5.938 5.976 0.000) 8.425 25.021 ( -16.019 -7.954 0.000) 17.885 25.460 ( -7.161 9.983 0.000) 12.286 ======================= 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 1.56e-04 1.56e-04 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| 1.237 ( 18.217 5.234 0.000) 18.954 1.304 ( 19.831 0.335 0.000) 19.834 2.102 ( 24.289 10.807 0.000) 26.585 2.313 ( 0.724 -0.078 0.000) 0.728 2.344 ( 4.791 5.220 0.000) 7.086 2.497 ( -7.360 -1.243 0.000) 7.464 2.907 ( -7.664 -1.624 0.000) 7.834 2.934 ( -4.284 1.378 0.000) 4.500 2.970 ( -8.620 -2.722 0.000) 9.040 3.086 ( 7.180 0.399 0.000) 7.191 3.372 ( 4.421 0.697 0.000) 4.475 3.767 ( 1.302 -4.132 0.000) 4.332 22.037 ( 6.002 -10.614 0.000) 12.193 22.717 ( -5.360 -7.725 0.000) 9.403 22.729 ( -1.525 -2.108 0.000) 2.602 23.262 ( -0.034 4.416 0.000) 4.416 24.724 ( -11.577 -2.724 0.000) 11.893 25.275 ( -10.619 14.838 0.000) 18.246 ======================= 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 1.56e-04 1.56e-04 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| 1.589 ( 16.299 2.742 0.000) 16.528 1.690 ( 17.940 -1.952 0.000) 18.046 2.319 ( 0.528 -0.918 0.000) 1.059 2.346 ( -7.348 1.146 0.000) 7.436 2.447 ( 4.619 4.791 0.000) 6.655 2.539 ( 18.377 6.414 0.000) 19.464 2.721 ( -9.634 -1.692 0.000) 9.781 2.778 ( -9.776 -2.074 0.000) 9.994 2.857 ( -3.956 2.360 0.000) 4.606 3.145 ( -1.148 1.755 0.000) 2.097 3.515 ( 8.621 -1.946 0.000) 8.837 3.783 ( 0.078 -4.969 0.000) 4.969 22.172 ( 7.143 -9.710 0.000) 12.054 22.598 ( -6.348 -8.858 0.000) 10.898 22.725 ( 1.507 -2.163 0.000) 2.636 23.170 ( -8.545 1.339 0.000) 8.649 24.600 ( -0.691 4.640 0.000) 4.691 25.050 ( -11.235 16.445 0.000) 19.916 ======================= 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 1.56e-04 1.56e-04 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| 1.881 ( 11.908 -0.088 0.000) 11.908 1.982 ( 7.025 -5.106 0.000) 8.685 2.230 ( -0.887 4.235 0.000) 4.327 2.326 ( -2.054 -2.054 0.000) 2.905 2.470 ( -2.139 4.530 0.000) 5.010 2.539 ( -7.603 -0.157 0.000) 7.604 2.664 ( 1.184 -0.478 0.000) 1.277 2.735 ( -3.057 0.787 0.000) 3.156 2.881 ( 10.569 5.213 0.000) 11.785 3.064 ( -6.661 3.281 0.000) 7.425 3.672 ( 6.258 -3.892 0.000) 7.370 3.761 ( -2.550 -4.883 0.000) 5.508 22.319 ( 7.273 -9.141 0.000) 11.681 22.463 ( -6.942 -9.107 0.000) 11.451 22.801 ( 6.119 -1.836 0.000) 6.388 22.969 ( -10.016 -0.833 0.000) 10.051 24.667 ( 6.433 11.001 0.000) 12.744 24.834 ( -9.758 15.064 0.000) 17.948 ======================= 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 1.56e-04 1.56e-04 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| 1.068 ( 12.205 12.205 0.000) 17.261 1.095 ( 13.377 13.377 0.000) 18.918 1.960 ( 20.236 20.236 0.000) 28.618 2.299 ( 1.168 1.168 0.000) 1.652 2.372 ( 5.595 5.595 0.000) 7.913 2.564 ( -4.272 -4.272 0.000) 6.042 2.974 ( 4.942 4.942 0.000) 6.989 2.981 ( -5.834 -5.834 0.000) 8.250 3.000 ( 0.122 0.122 0.000) 0.173 3.032 ( -5.545 -5.545 0.000) 7.841 3.352 ( 1.699 1.699 0.000) 2.402 3.690 ( -2.111 -2.111 0.000) 2.986 21.818 ( -1.422 -1.422 0.000) 2.012 22.684 ( -6.850 -6.850 0.000) 9.688 22.722 ( -2.847 -2.847 0.000) 4.027 23.305 ( 4.143 4.143 0.000) 5.858 24.826 ( -9.902 -9.902 0.000) 14.004 25.597 ( 2.585 2.585 0.000) 3.656 ======================= 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 1.56e-04 1.56e-04 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| 1.358 ( 15.675 5.393 0.000) 16.577 1.384 ( 14.675 8.970 0.000) 17.200 2.313 ( 0.082 0.160 0.000) 0.179 2.333 ( 12.304 7.620 0.000) 14.472 2.471 ( 4.405 6.533 0.000) 7.880 2.497 ( 1.457 4.575 0.000) 4.801 2.842 ( -7.716 -4.236 0.000) 8.803 2.894 ( -7.851 -4.782 0.000) 9.193 2.977 ( -2.403 1.990 0.000) 3.120 3.100 ( 6.258 1.082 0.000) 6.351 3.394 ( 2.707 1.421 0.000) 3.057 3.658 ( -0.991 -6.186 0.000) 6.265 21.863 ( 5.048 -5.097 0.000) 7.174 22.543 ( -7.017 -8.937 0.000) 11.362 22.671 ( -1.889 -3.348 0.000) 3.844 23.311 ( -4.390 -0.828 0.000) 4.468 24.690 ( -2.052 0.634 0.000) 2.148 25.569 ( -4.881 12.178 0.000) 13.120 ======================= 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 1.56e-04 1.56e-04 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| 1.671 ( 13.211 5.210 0.000) 14.202 1.673 ( 14.777 0.833 0.000) 14.801 2.305 ( -0.635 -0.353 0.000) 0.726 2.332 ( -4.054 -1.906 0.000) 4.480 2.561 ( 4.393 5.905 0.000) 7.360 2.673 ( -7.012 -2.377 0.000) 7.404 2.721 ( -8.738 -3.428 0.000) 9.387 2.738 ( 11.760 11.401 0.000) 16.379 2.914 ( -2.987 3.036 0.000) 4.259 3.179 ( 0.984 1.111 0.000) 1.484 3.473 ( 4.991 -1.650 0.000) 5.256 3.645 ( -0.553 -8.352 0.000) 8.370 21.992 ( 7.142 -6.710 0.000) 9.800 22.404 ( -6.664 -9.530 0.000) 11.629 22.660 ( 1.187 -3.991 0.000) 4.164 23.138 ( -11.419 -4.812 0.000) 12.392 24.754 ( 7.583 10.624 0.000) 13.053 25.418 ( -9.564 17.824 0.000) 20.228 ======================= 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 1.56e-04 1.56e-04 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| 1.893 ( 7.743 1.590 0.000) 7.905 1.913 ( 6.966 -1.550 0.000) 7.136 2.270 ( -1.098 -0.155 0.000) 1.109 2.290 ( -1.246 -1.707 0.000) 2.113 2.534 ( -4.830 -0.346 0.000) 4.842 2.537 ( -5.355 1.244 0.000) 5.498 2.682 ( 4.898 2.879 0.000) 5.682 2.785 ( -4.696 3.776 0.000) 6.026 3.007 ( 8.825 6.870 0.000) 11.184 3.142 ( -4.385 3.874 0.000) 5.851 3.570 ( 3.962 -5.639 0.000) 6.892 3.625 ( -1.628 -8.040 0.000) 8.203 22.137 ( 6.964 -7.751 0.000) 10.420 22.272 ( -6.482 -8.847 0.000) 10.968 22.731 ( 6.032 -4.800 0.000) 7.709 22.904 ( -10.732 -5.456 0.000) 12.039 24.957 ( 11.599 16.591 0.000) 20.244 25.198 ( -11.811 19.115 0.000) 22.470 ======================= 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 1.56e-04 1.56e-04 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| 1.516 ( 9.712 9.712 0.000) 13.735 1.585 ( 10.546 10.546 0.000) 14.914 2.316 ( -0.039 -0.039 0.000) 0.055 2.342 ( -2.570 -2.570 0.000) 3.634 2.584 ( 4.410 4.410 0.000) 6.236 2.699 ( 4.606 4.606 0.000) 6.514 2.769 ( 3.357 3.357 0.000) 4.747 2.781 ( -6.228 -6.228 0.000) 8.808 2.998 ( -0.143 -0.143 0.000) 0.202 3.134 ( 2.201 2.201 0.000) 3.113 3.429 ( 1.974 1.974 0.000) 2.792 3.537 ( -5.225 -5.225 0.000) 7.389 21.838 ( 2.081 2.081 0.000) 2.943 22.371 ( -7.782 -7.782 0.000) 11.006 22.607 ( -2.637 -2.637 0.000) 3.730 23.208 ( -8.930 -8.930 0.000) 12.629 24.783 ( 8.598 8.598 0.000) 12.160 25.730 ( 3.526 3.526 0.000) 4.987 ======================= 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 1.56e-04 1.56e-04 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| 1.728 ( 10.656 4.408 0.000) 11.531 1.795 ( 9.715 6.859 0.000) 11.893 2.288 ( -2.434 -2.089 0.000) 3.208 2.300 ( -1.798 -0.541 0.000) 1.877 2.616 ( -5.459 -2.970 0.000) 6.214 2.650 ( -5.995 -3.040 0.000) 6.721 2.663 ( 3.492 3.583 0.000) 5.003 2.953 ( -0.785 5.639 0.000) 5.693 2.988 ( 7.083 7.097 0.000) 10.027 3.175 ( 1.418 -1.486 0.000) 2.054 3.466 ( -1.530 -8.469 0.000) 8.606 3.468 ( 1.676 1.154 0.000) 2.035 21.918 ( 5.094 -0.871 0.000) 5.168 22.233 ( -5.934 -7.155 0.000) 9.296 22.578 ( 0.092 -3.805 0.000) 3.806 22.987 ( -11.853 -9.453 0.000) 15.161 25.015 ( 13.529 14.639 0.000) 19.933 25.715 ( -4.685 10.824 0.000) 11.794 ======================= 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 1.56e-04 1.56e-04 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| 1.917 ( 6.892 1.619 0.000) 7.079 1.949 ( 4.235 3.758 0.000) 5.662 2.247 ( -1.580 -1.490 0.000) 2.172 2.250 ( -2.270 -2.264 0.000) 3.206 2.529 ( -2.333 -0.027 0.000) 2.334 2.543 ( -3.584 0.396 0.000) 3.606 2.753 ( 5.168 3.138 0.000) 6.046 2.864 ( -5.468 3.555 0.000) 6.522 3.127 ( 4.625 3.479 0.000) 5.787 3.181 ( -0.965 -1.196 0.000) 1.537 3.468 ( 1.135 -5.941 0.000) 6.049 3.486 ( -0.118 -1.450 0.000) 1.455 22.025 ( 5.198 -3.336 0.000) 6.176 22.125 ( -4.901 -5.476 0.000) 7.349 22.622 ( 4.560 -5.540 0.000) 7.175 22.765 ( -9.430 -7.687 0.000) 12.166 25.300 ( 13.932 16.573 0.000) 21.650 25.555 ( -10.750 15.287 0.000) 18.688 ======================= 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 1.56e-04 1.56e-04 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| 1.838 ( 6.087 6.087 0.000) 8.609 1.936 ( 6.650 6.650 0.000) 9.404 2.255 ( -1.195 -1.195 0.000) 1.690 2.264 ( -3.139 -3.139 0.000) 4.439 2.561 ( -2.225 -2.225 0.000) 3.147 2.609 ( -1.128 -1.128 0.000) 1.595 2.711 ( 1.919 1.919 0.000) 2.714 2.996 ( 0.098 0.098 0.000) 0.139 3.094 ( -0.180 -0.180 0.000) 0.255 3.137 ( -1.835 -1.835 0.000) 2.595 3.371 ( 1.111 1.111 0.000) 1.572 3.501 ( 1.465 1.465 0.000) 2.072 21.937 ( 2.281 2.281 0.000) 3.226 22.117 ( -4.322 -4.322 0.000) 6.113 22.519 ( -1.659 -1.659 0.000) 2.346 22.786 ( -9.820 -9.820 0.000) 13.887 25.322 ( 15.085 15.085 0.000) 21.333 25.843 ( 1.810 1.810 0.000) 2.560 ======================= 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 1.56e-04 1.56e-04 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| 1.960 ( 5.610 2.278 0.000) 6.055 2.027 ( 0.749 3.175 0.000) 3.262 2.204 ( -1.090 -1.767 0.000) 2.076 2.228 ( -1.809 -0.164 0.000) 1.817 2.540 ( 0.523 1.389 0.000) 1.485 2.576 ( -2.295 2.998 0.000) 3.776 2.783 ( 5.516 -0.529 0.000) 5.542 2.918 ( -6.937 1.347 0.000) 7.066 3.083 ( 0.707 -6.576 0.000) 6.613 3.105 ( -1.346 -4.716 0.000) 4.904 3.451 ( 4.318 3.205 0.000) 5.378 3.508 ( -1.135 2.329 0.000) 2.591 21.992 ( 2.845 -0.221 0.000) 2.853 22.048 ( -2.824 -2.348 0.000) 3.672 22.522 ( 2.179 -4.035 0.000) 4.586 22.613 ( -6.777 -6.899 0.000) 9.671 25.603 ( 12.183 12.942 0.000) 17.774 25.795 ( -6.322 8.142 0.000) 10.308 ======================= 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 1.56e-04 1.56e-04 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| 2.003 ( 2.036 2.036 0.000) 2.879 2.042 ( -1.450 -1.450 0.000) 2.051 2.205 ( 1.536 1.536 0.000) 2.173 2.228 ( -0.353 -0.353 0.000) 0.500 2.593 ( 3.699 3.699 0.000) 5.231 2.644 ( 1.471 1.471 0.000) 2.080 2.753 ( 0.371 0.371 0.000) 0.525 2.860 ( -7.082 -7.082 0.000) 10.015 3.004 ( 0.172 0.172 0.000) 0.243 3.032 ( -2.362 -2.362 0.000) 3.341 3.519 ( 2.604 2.604 0.000) 3.682 3.541 ( 0.494 0.494 0.000) 0.699 22.001 ( 0.809 0.809 0.000) 1.145 22.018 ( -0.933 -0.933 0.000) 1.320 22.472 ( -0.651 -0.651 0.000) 0.921 22.503 ( -3.692 -3.692 0.000) 5.221 25.808 ( 7.069 7.069 0.000) 9.998 25.879 ( 0.235 0.235 0.000) 0.333 ======================= 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 1.56e-04 1.56e-04 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| 0.367 ( 0.000 0.000 18.060) 18.060 0.367 ( 0.000 0.000 18.060) 18.060 0.575 ( -0.000 0.000 28.771) 28.771 2.043 ( 0.000 0.000 -4.844) 4.844 2.043 ( 0.000 0.000 -4.844) 4.844 2.755 ( 0.000 0.000 -6.900) 6.900 3.005 ( -0.000 0.000 2.306) 2.306 3.005 ( 0.000 0.000 2.306) 2.306 3.162 ( 0.000 0.000 -7.095) 7.095 3.270 ( 0.000 0.000 -0.817) 0.817 3.270 ( 0.000 0.000 -0.817) 0.817 3.892 ( -0.000 0.000 6.749) 6.749 22.004 ( 0.000 0.000 -1.386) 1.386 22.004 ( 0.000 0.000 -1.386) 1.386 22.857 ( -0.000 -0.000 0.314) 0.314 22.922 ( -0.000 -0.000 -1.686) 1.686 22.922 ( 0.000 0.000 -1.686) 1.686 28.066 ( -0.000 0.000 0.823) 0.823 ======================= 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 1.56e-04 1.56e-04 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| 0.442 ( 11.304 0.000 10.401) 15.361 0.572 ( 16.624 0.000 11.311) 20.107 0.944 ( 27.120 0.000 18.311) 32.723 2.070 ( 2.648 0.000 -4.567) 5.279 2.126 ( 5.762 0.000 -5.651) 8.071 2.733 ( -3.724 0.000 -1.558) 4.037 2.770 ( -5.517 0.000 -3.492) 6.529 2.995 ( -1.014 0.000 2.070) 2.305 3.206 ( -3.233 0.000 -1.601) 3.608 3.240 ( -2.982 0.000 -0.707) 3.065 3.329 ( 4.465 0.000 1.796) 4.813 3.824 ( -2.326 0.000 8.154) 8.480 22.022 ( 1.711 0.000 -1.373) 2.194 22.840 ( -1.451 0.000 0.245) 1.471 22.908 ( -1.394 0.000 -1.729) 2.221 22.955 ( 7.581 0.000 -5.503) 9.368 23.330 ( 67.535 0.000 -60.294) 90.533 27.122 ( -62.693 0.000 39.188) 73.933 ======================= 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 1.56e-04 1.56e-04 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| 0.754 ( 17.901 0.000 0.330) 17.904 0.948 ( 19.658 0.000 6.327) 20.651 1.526 ( 29.024 0.000 12.111) 31.450 2.147 ( 4.827 0.000 -3.807) 6.148 2.196 ( 0.527 0.000 -8.657) 8.673 2.630 ( -4.697 0.000 -1.790) 5.026 2.815 ( 5.737 0.000 -5.551) 7.983 2.962 ( -2.270 0.000 1.328) 2.630 3.122 ( -3.704 0.000 -0.483) 3.736 3.150 ( -5.860 0.000 -0.319) 5.869 3.391 ( 2.116 0.000 6.808) 7.129 3.816 ( 0.885 0.000 4.521) 4.607 22.074 ( 3.445 0.000 -1.356) 3.702 22.799 ( -2.371 0.000 0.581) 2.441 22.865 ( -2.892 0.000 -1.829) 3.422 23.089 ( 6.325 0.000 -2.391) 6.762 24.224 ( 23.848 0.000 -44.525) 50.510 26.017 ( -45.951 0.000 29.071) 54.374 ======================= 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 1.56e-04 1.56e-04 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| 1.129 ( 18.598 0.000 -3.804) 18.983 1.350 ( 19.794 0.000 3.821) 20.160 2.071 ( 22.109 0.000 5.732) 22.840 2.172 ( -0.530 0.000 -9.710) 9.725 2.259 ( 6.075 0.000 -2.701) 6.648 2.543 ( -3.264 0.000 0.898) 3.385 2.838 ( -5.296 0.000 -5.110) 7.359 2.899 ( -4.296 0.000 -0.243) 4.303 3.007 ( -7.944 0.000 0.716) 7.977 3.149 ( 6.033 0.000 1.638) 6.251 3.437 ( 3.223 0.000 7.287) 7.967 3.841 ( 1.244 0.000 2.635) 2.914 22.160 ( 5.090 0.000 -1.382) 5.274 22.754 ( -1.779 0.000 0.354) 1.814 22.790 ( -4.461 0.000 -1.914) 4.855 23.176 ( 1.240 0.000 -2.093) 2.432 24.470 ( 3.711 0.000 -21.268) 21.589 25.252 ( -29.661 0.000 9.020) 31.002 ======================= 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 1.56e-04 1.56e-04 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| 1.489 ( 16.640 0.000 -6.124) 17.732 1.741 ( 18.747 0.000 2.266) 18.884 2.090 ( -4.010 0.000 -14.208) 14.763 2.379 ( 5.040 0.000 -1.254) 5.194 2.385 ( 2.161 0.000 0.698) 2.271 2.622 ( 12.380 0.000 6.809) 14.129 2.684 ( -6.532 0.000 -0.833) 6.585 2.767 ( -8.617 0.000 -2.027) 8.852 2.859 ( -6.192 0.000 1.710) 6.424 3.216 ( -0.840 0.000 6.172) 6.229 3.558 ( 8.372 0.000 2.705) 8.798 3.855 ( -0.117 0.000 1.791) 1.795 22.277 ( 6.381 0.000 -1.483) 6.551 22.685 ( -5.881 0.000 -1.916) 6.185 22.740 ( 0.713 0.000 -0.550) 0.900 23.115 ( -6.989 0.000 -2.081) 7.292 24.479 ( -0.708 0.000 -7.967) 7.998 24.810 ( -14.957 0.000 -4.149) 15.521 ======================= 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 1.56e-04 1.56e-04 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| 1.787 ( 12.457 0.000 -8.579) 15.125 1.983 ( -7.074 0.000 -12.081) 14.000 2.100 ( 16.395 0.000 1.189) 16.438 2.373 ( -8.552 0.000 0.461) 8.565 2.404 ( 2.297 0.000 -0.555) 2.363 2.503 ( -7.343 0.000 -2.655) 7.808 2.656 ( 0.880 0.000 -1.481) 1.723 2.741 ( -5.590 0.000 0.152) 5.592 2.931 ( 12.760 0.000 9.597) 15.966 3.131 ( -7.109 0.000 8.490) 11.073 3.722 ( 6.950 0.000 0.972) 7.017 3.825 ( -3.141 0.000 1.212) 3.366 22.414 ( 7.014 0.000 -1.647) 7.205 22.555 ( -6.823 0.000 -1.814) 7.061 22.795 ( 4.985 0.000 -1.716) 5.272 22.940 ( -8.884 0.000 -2.263) 9.167 24.495 ( 2.767 0.000 -5.405) 6.072 24.595 ( -7.304 0.000 -6.559) 9.817 ======================= 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 1.56e-04 1.56e-04 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| 0.573 ( 10.772 10.772 6.109) 16.413 0.660 ( 11.142 11.142 10.176) 18.758 1.202 ( 21.277 21.277 13.982) 33.181 2.120 ( 3.642 3.642 -5.102) 7.250 2.150 ( 2.572 2.572 -5.855) 6.893 2.687 ( -3.740 -3.740 -1.182) 5.419 2.757 ( 0.944 0.944 -5.826) 5.978 3.016 ( 0.476 0.476 2.549) 2.637 3.137 ( -4.695 -4.695 -1.619) 6.835 3.289 ( 0.912 0.912 -0.912) 1.580 3.315 ( -0.091 -0.091 4.464) 4.466 3.794 ( -1.687 -1.687 6.787) 7.194 21.925 ( -3.254 -3.254 -0.840) 4.678 22.824 ( -1.641 -1.641 0.563) 2.387 22.864 ( -3.024 -3.024 -1.876) 4.670 23.041 ( 6.102 6.102 -2.466) 8.976 23.905 ( 37.348 37.348 -58.447) 78.777 26.642 ( -38.141 -38.141 37.576) 65.738 ======================= 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 1.56e-04 1.56e-04 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| 0.845 ( 15.772 8.597 0.059) 17.962 0.977 ( 18.174 3.899 6.796) 19.791 1.688 ( 25.106 14.220 9.726) 30.449 2.184 ( 1.661 1.297 -7.404) 7.698 2.209 ( 3.595 3.396 -6.127) 7.874 2.609 ( -4.004 -1.856 -1.879) 4.796 2.823 ( 4.048 0.628 -5.553) 6.900 2.996 ( -2.512 2.304 1.911) 3.908 3.048 ( -2.529 -3.619 -0.359) 4.430 3.217 ( -5.627 3.114 2.548) 6.918 3.364 ( 2.681 -2.447 5.016) 6.192 3.779 ( 0.170 -3.162 3.915) 5.035 21.932 ( 3.090 -9.459 -0.796) 9.982 22.780 ( -2.576 -2.045 0.564) 3.337 22.793 ( -4.047 -5.504 -1.826) 7.071 23.172 ( 6.122 6.440 -1.743) 9.055 24.448 ( 15.446 16.243 -35.666) 42.124 25.865 ( -35.486 -13.290 20.713) 43.185 ======================= 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 1.56e-04 1.56e-04 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| 1.184 ( 17.121 5.352 -3.585) 18.293 1.356 ( 18.824 1.125 4.532) 19.395 2.119 ( 6.944 1.605 -6.939) 9.948 2.225 ( 12.429 7.676 1.125) 14.652 2.311 ( 6.179 4.792 -2.932) 8.351 2.532 ( -2.921 -0.997 1.325) 3.359 2.788 ( -6.826 -4.071 -5.475) 9.651 2.933 ( -3.922 2.929 0.407) 4.912 3.036 ( -5.684 2.185 2.313) 6.514 3.148 ( 3.980 -0.275 2.726) 4.832 3.421 ( 3.606 -1.320 5.475) 6.687 3.791 ( 0.778 -4.661 2.232) 5.226 22.026 ( 5.877 -10.257 -1.015) 11.865 22.697 ( -5.310 -7.681 -1.925) 9.534 22.734 ( -1.808 -2.070 0.454) 2.786 23.246 ( 0.117 5.060 -1.425) 5.258 24.584 ( 0.121 7.641 -13.490) 15.504 25.274 ( -22.189 3.431 0.179) 22.453 ======================= 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 1.56e-04 1.56e-04 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| 1.518 ( 15.453 2.854 -5.912) 16.790 1.722 ( 16.830 -1.297 2.702) 17.095 2.097 ( -2.605 0.361 -13.453) 13.708 2.417 ( 3.195 3.147 -0.873) 4.569 2.426 ( 0.976 3.432 -0.514) 3.605 2.619 ( -5.144 -2.515 -4.167) 7.081 2.664 ( 12.639 2.433 9.039) 15.728 2.816 ( -8.157 3.435 -0.626) 8.873 2.885 ( -6.490 2.108 3.164) 7.522 3.211 ( -0.164 -0.335 4.954) 4.968 3.536 ( 7.493 -2.044 2.512) 8.163 3.800 ( -0.160 -5.253 1.570) 5.484 22.159 ( 7.018 -9.496 -1.259) 11.875 22.579 ( -6.291 -8.754 -1.841) 10.936 22.722 ( 0.998 -2.011 -0.330) 2.269 23.155 ( -8.650 2.003 -1.393) 8.987 24.561 ( -0.144 6.500 -4.224) 7.753 24.944 ( -11.956 13.056 -9.480) 20.082 ======================= 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 1.56e-04 1.56e-04 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| 1.791 ( 11.055 0.550 -8.085) 13.707 1.936 ( -1.026 -3.036 -6.919) 7.625 2.123 ( 9.663 0.873 -3.837) 10.434 2.343 ( -9.003 -1.959 0.069) 9.214 2.459 ( 2.222 4.096 -1.010) 4.768 2.550 ( -3.060 4.282 -0.163) 5.266 2.667 ( -1.125 0.893 -0.366) 1.482 2.749 ( -5.502 0.916 1.024) 5.671 2.963 ( 11.421 3.112 7.727) 14.136 3.143 ( -6.224 1.206 6.895) 9.367 3.683 ( 6.199 -3.772 1.083) 7.337 3.773 ( -2.764 -4.917 1.198) 5.767 22.303 ( 7.154 -8.990 -1.500) 11.587 22.445 ( -6.853 -8.976 -1.706) 11.422 22.788 ( 5.707 -1.497 -1.292) 6.039 22.951 ( -10.030 -0.321 -1.676) 10.174 24.611 ( 4.894 10.613 -5.335) 12.847 24.745 ( -8.174 13.832 -8.375) 18.119 ======================= 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 1.56e-04 1.56e-04 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| 1.070 ( 12.599 12.599 -1.509) 17.882 1.133 ( 11.628 11.628 6.336) 17.623 2.014 ( 14.800 14.800 2.454) 21.074 2.212 ( 4.093 4.093 -5.604) 8.057 2.311 ( 5.327 5.327 -5.856) 9.542 2.561 ( -2.752 -2.752 -0.740) 3.961 2.807 ( -3.456 -3.456 -6.514) 8.144 3.016 ( 2.416 2.416 1.423) 3.701 3.036 ( 0.390 0.390 3.238) 3.285 3.217 ( -4.267 -4.267 9.760) 11.475 3.342 ( 1.683 1.683 -1.036) 2.596 3.712 ( -3.006 -3.006 2.382) 4.873 21.815 ( -1.380 -1.380 -0.209) 1.963 22.664 ( -6.763 -6.763 -1.936) 9.758 22.730 ( -2.908 -2.908 0.730) 4.176 23.295 ( 4.614 4.614 -0.893) 6.586 24.678 ( 4.419 4.419 -14.558) 15.843 25.586 ( -11.801 -11.801 -0.204) 16.691 ======================= 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 1.56e-04 1.56e-04 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 ( 13.450 9.086 -3.381) 16.580 1.417 ( 15.223 5.174 4.803) 16.781 2.125 ( -0.269 -0.166 -11.895) 11.899 2.409 ( 5.411 6.291 -4.876) 9.624 2.475 ( 15.568 13.062 3.575) 20.634 2.507 ( -1.384 -1.301 3.610) 4.079 2.692 ( -7.076 -5.224 -6.038) 10.669 3.001 ( -3.471 3.294 2.389) 5.349 3.066 ( -5.929 -0.285 7.687) 9.712 3.138 ( 3.681 -0.149 3.138) 4.839 3.400 ( 3.583 -0.275 1.017) 3.735 3.668 ( -1.283 -6.991 1.143) 7.199 21.858 ( 4.814 -4.967 -0.458) 6.932 22.524 ( -6.898 -8.778 -1.733) 11.298 22.676 ( -2.107 -3.387 0.477) 4.018 23.310 ( -4.092 -0.094 -0.124) 4.095 24.678 ( -1.060 2.549 -1.704) 3.244 25.412 ( -6.646 8.709 -14.250) 17.974 ======================= 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 1.56e-04 1.56e-04 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| 1.601 ( 12.440 5.181 -5.716) 14.638 1.715 ( 13.514 1.062 3.289) 13.949 2.100 ( -1.424 0.065 -11.969) 12.054 2.447 ( -3.809 -0.739 3.432) 5.180 2.508 ( 2.165 3.487 -4.687) 6.230 2.563 ( -1.782 -1.280 -4.025) 4.584 2.791 ( 11.237 8.696 6.115) 15.469 2.878 ( -7.529 2.026 4.986) 9.255 2.930 ( -4.846 2.639 3.293) 6.426 3.208 ( 1.238 0.088 2.455) 2.751 3.488 ( 4.999 -2.256 1.677) 5.736 3.654 ( -0.397 -8.781 0.985) 8.845 21.982 ( 6.934 -6.617 -0.904) 9.627 22.388 ( -6.582 -9.344 -1.538) 11.532 22.660 ( 0.866 -3.883 -0.068) 3.979 23.137 ( -11.704 -4.246 -0.173) 12.451 24.723 ( 5.762 9.932 -2.916) 11.847 25.269 ( -8.023 16.733 -14.139) 23.330 ======================= 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 1.56e-04 1.56e-04 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| 1.816 ( 8.215 1.998 -7.429) 11.255 1.898 ( 1.921 -0.317 -3.318) 3.847 2.122 ( 5.786 -0.730 -5.881) 8.282 2.297 ( -9.431 -2.559 -0.959) 9.819 2.538 ( 4.235 3.035 2.473) 5.767 2.651 ( 3.791 4.848 -0.287) 6.161 2.682 ( -6.233 0.633 3.549) 7.201 2.789 ( -6.382 3.130 0.998) 7.178 3.050 ( 8.810 5.140 4.294) 11.067 3.179 ( -3.976 2.128 3.496) 5.706 3.583 ( 3.923 -5.526 1.346) 6.910 3.638 ( -1.547 -7.989 1.238) 8.231 22.124 ( 6.842 -7.655 -1.220) 10.339 22.257 ( -6.410 -8.696 -1.399) 10.894 22.725 ( 5.832 -4.468 -0.626) 7.373 22.897 ( -10.887 -4.975 -0.698) 11.990 24.886 ( 9.569 15.639 -6.669) 19.510 25.086 ( -9.805 18.156 -10.597) 23.197 ======================= 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 1.56e-04 1.56e-04 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| 1.530 ( 9.653 9.653 -5.036) 14.550 1.566 ( 9.439 9.439 4.928) 14.230 2.120 ( -0.374 -0.374 -11.616) 11.629 2.474 ( -1.906 -1.906 4.780) 5.488 2.512 ( 4.246 4.246 -6.521) 8.864 2.584 ( -5.006 -5.006 -5.707) 9.094 2.757 ( 13.284 13.284 3.999) 19.208 2.997 ( -5.519 -5.519 10.753) 13.286 3.045 ( 0.128 0.128 4.067) 4.071 3.163 ( 2.121 2.121 2.333) 3.800 3.419 ( 1.996 1.996 -1.008) 2.998 3.534 ( -5.510 -5.510 0.048) 7.793 21.832 ( 1.890 1.890 -0.574) 2.734 22.356 ( -7.635 -7.635 -1.419) 10.890 22.610 ( -2.736 -2.736 0.344) 3.885 23.217 ( -8.800 -8.800 0.752) 12.468 24.765 ( 7.125 7.125 -1.652) 10.211 25.551 ( 3.928 3.928 -16.958) 17.845 ======================= 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 1.56e-04 1.56e-04 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| 1.718 ( 8.820 6.107 -6.857) 12.732 1.771 ( 9.991 4.358 3.922) 11.584 2.105 ( -1.109 0.438 -10.765) 10.831 2.394 ( -6.426 -4.068 1.619) 7.776 2.530 ( 0.406 0.613 0.755) 1.054 2.598 ( 4.483 2.456 -5.524) 7.526 2.851 ( -6.720 -2.068 9.711) 11.989 2.992 ( -4.464 4.498 3.443) 7.212 3.005 ( 8.394 7.688 1.914) 11.543 3.201 ( 1.192 -1.419 2.323) 2.972 3.461 ( 0.853 -2.832 0.067) 2.959 3.475 ( 0.645 -5.192 0.373) 5.245 21.907 ( 4.910 -0.998 -0.971) 5.104 22.219 ( -5.891 -7.044 -1.234) 9.265 22.579 ( -0.010 -3.703 0.137) 3.706 22.993 ( -12.108 -9.253 0.540) 15.249 24.962 ( 11.677 13.324 -4.962) 18.398 25.556 ( -3.333 10.807 -15.118) 18.880 ======================= 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 1.56e-04 1.56e-04 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| 1.873 ( 6.058 3.578 -7.663) 10.403 1.925 ( 2.908 2.741 -0.986) 4.116 2.103 ( 3.076 -0.857 -6.466) 7.211 2.240 ( -8.220 -3.102 -0.452) 8.798 2.582 ( 4.332 1.676 5.531) 7.223 2.676 ( -1.430 -0.385 2.297) 2.733 2.741 ( 1.094 2.949 2.296) 3.894 2.861 ( -7.165 3.415 0.202) 7.940 3.145 ( 4.664 3.000 1.863) 5.850 3.202 ( -1.205 -0.916 1.994) 2.504 3.481 ( 1.443 -5.427 1.298) 5.764 3.497 ( 0.208 -2.533 1.133) 2.782 22.012 ( 5.143 -3.394 -1.199) 6.277 22.112 ( -4.913 -5.447 -1.221) 7.436 22.623 ( 4.548 -5.230 0.004) 6.931 22.767 ( -9.586 -7.321 0.122) 12.063 25.209 ( 12.054 15.566 -8.599) 21.484 25.427 ( -9.034 14.691 -12.108) 21.072 ======================= 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 1.56e-04 1.56e-04 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| 1.841 ( 6.071 6.071 -8.398) 12.009 1.879 ( 5.900 5.900 4.041) 9.271 2.111 ( -0.189 -0.189 -10.142) 10.146 2.295 ( -5.598 -5.598 0.966) 7.975 2.559 ( 2.331 2.331 5.305) 6.246 2.639 ( 2.049 2.049 -6.283) 6.919 2.794 ( -3.035 -3.035 9.073) 10.037 3.050 ( 0.119 0.119 4.379) 4.383 3.081 ( -2.509 -2.509 -0.370) 3.568 3.163 ( -0.158 -0.158 2.381) 2.392 3.385 ( 1.297 1.297 1.424) 2.322 3.492 ( 1.510 1.510 -0.859) 2.302 21.924 ( 2.160 2.160 -1.243) 3.298 22.105 ( -4.347 -4.347 -1.154) 6.254 22.523 ( -1.546 -1.546 0.346) 2.214 22.794 ( -9.795 -9.795 0.740) 13.872 25.241 ( 13.632 13.632 -7.676) 20.751 25.690 ( 2.411 2.411 -14.517) 14.912 ======================= 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 1.56e-04 1.56e-04 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| 1.956 ( 4.892 4.471 -7.968) 10.364 1.989 ( 3.604 3.022 1.469) 4.928 2.095 ( -0.232 0.147 -8.212) 8.216 2.173 ( -6.110 -3.399 0.417) 7.004 2.619 ( 3.267 2.149 6.173) 7.308 2.672 ( -0.766 0.273 0.212) 0.841 2.770 ( 3.123 0.082 2.909) 4.268 2.906 ( -8.594 0.407 -0.018) 8.603 3.111 ( 2.117 -5.107 3.111) 6.344 3.148 ( -1.484 -3.367 3.311) 4.949 3.457 ( 3.769 2.552 0.611) 4.592 3.504 ( -0.739 1.894 -0.331) 2.060 21.978 ( 2.843 -0.311 -1.365) 3.169 22.035 ( -2.902 -2.418 -1.274) 3.987 22.528 ( 2.289 -3.781 0.562) 4.455 22.621 ( -6.833 -6.661 0.718) 9.569 25.493 ( 10.800 12.054 -10.456) 19.269 25.659 ( -5.244 7.957 -12.871) 16.015 ======================= 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 1.56e-04 1.56e-04 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| 2.038 ( 2.951 2.951 -5.780) 7.129 2.038 ( 1.965 1.965 3.504) 4.473 2.099 ( -0.296 -0.296 -10.010) 10.019 2.109 ( -2.487 -2.487 -1.351) 3.767 2.665 ( 2.133 2.133 2.503) 3.920 2.688 ( 0.508 0.508 -5.605) 5.651 2.768 ( 1.227 1.227 8.325) 8.504 2.849 ( -5.266 -5.266 2.898) 7.992 3.055 ( 0.093 0.093 4.144) 4.146 3.085 ( -2.502 -2.502 4.199) 5.491 3.516 ( 2.299 2.299 -0.343) 3.269 3.534 ( 0.524 0.524 -0.683) 1.008 21.986 ( 0.788 0.788 -1.483) 1.855 22.003 ( -1.004 -1.004 -1.429) 2.014 22.482 ( -0.517 -0.517 0.951) 1.200 22.513 ( -3.630 -3.630 1.023) 5.235 25.682 ( 6.441 6.441 -11.947) 15.023 25.744 ( 0.484 0.484 -12.810) 12.828 ======================= 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 1.56e-04 1.56e-04 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| 0.697 ( 0.000 0.000 15.009) 15.009 0.697 ( 0.000 -0.000 15.009) 15.009 1.125 ( 0.000 0.000 26.801) 26.801 1.918 ( 0.000 0.000 -7.272) 7.272 1.918 ( -0.000 0.000 -7.272) 7.272 2.530 ( 0.000 0.000 -15.558) 15.558 3.049 ( 0.000 0.000 -3.850) 3.850 3.062 ( 0.000 0.000 3.207) 3.207 3.062 ( 0.000 0.000 3.207) 3.207 3.246 ( 0.000 -0.000 -1.572) 1.572 3.246 ( 0.000 0.000 -1.572) 1.572 4.021 ( 0.000 0.000 5.634) 5.634 21.971 ( 0.000 -0.000 -1.732) 1.732 21.971 ( 0.000 0.000 -1.732) 1.732 22.865 ( 0.000 0.000 0.392) 0.392 22.882 ( 0.000 0.000 -2.106) 2.106 22.882 ( 0.000 0.000 -2.106) 2.106 28.086 ( -0.000 0.000 1.025) 1.025 ======================= 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 1.56e-04 1.56e-04 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| 0.733 ( 3.424 0.000 16.718) 17.065 0.819 ( 11.095 0.000 12.448) 16.675 1.323 ( 18.303 0.000 18.852) 26.276 1.952 ( 3.332 0.000 -6.856) 7.623 1.957 ( 2.221 0.000 -10.301) 10.538 2.561 ( 3.549 0.000 -12.346) 12.846 2.792 ( -10.493 0.000 2.281) 10.738 3.046 ( -1.617 0.000 2.845) 3.273 3.173 ( -3.007 0.000 -1.383) 3.310 3.219 ( -2.643 0.000 -1.340) 2.963 3.342 ( 9.811 0.000 0.016) 9.811 3.973 ( -3.571 0.000 6.206) 7.160 21.989 ( 1.737 0.000 -1.715) 2.441 22.566 ( 45.111 0.000 -17.625) 48.432 22.854 ( -0.707 0.000 0.493) 0.862 22.867 ( -1.490 0.000 -2.160) 2.624 22.954 ( 8.257 0.000 -3.298) 8.891 27.524 ( -49.001 0.000 9.389) 49.892 ======================= 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 1.56e-04 1.56e-04 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| 0.861 ( 9.485 0.000 10.563) 14.196 1.103 ( 16.088 0.000 8.482) 18.187 1.763 ( 20.980 0.000 7.054) 22.134 1.971 ( 1.441 0.000 -9.310) 9.421 2.048 ( 6.023 0.000 -5.730) 8.314 2.584 ( -4.235 0.000 -4.405) 6.110 2.743 ( 6.781 0.000 -0.782) 6.826 2.994 ( -3.590 0.000 1.707) 3.975 3.087 ( -3.883 0.000 -2.549) 4.645 3.141 ( -5.020 0.000 -0.566) 5.052 3.510 ( 6.507 0.000 4.670) 8.010 3.914 ( -1.952 0.000 4.663) 5.055 22.041 ( 3.449 0.000 -1.694) 3.843 22.811 ( -2.197 0.000 0.499) 2.253 22.821 ( -3.016 0.000 -2.286) 3.784 23.038 ( 7.615 0.000 -2.122) 7.905 23.533 ( 35.493 0.000 -25.554) 43.735 26.401 ( -56.446 0.000 11.669) 57.640 ======================= 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 1.56e-04 1.56e-04 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| 1.101 ( 13.536 0.000 2.154) 13.707 1.446 ( 17.498 0.000 5.460) 18.331 1.862 ( -2.633 0.000 -15.890) 16.107 2.188 ( 7.614 0.000 -4.138) 8.666 2.269 ( 16.208 0.000 7.992) 18.071 2.527 ( 1.642 0.000 -1.766) 2.412 2.802 ( -2.985 0.000 1.437) 3.313 2.895 ( -6.444 0.000 -0.131) 6.445 3.023 ( -6.466 0.000 0.719) 6.506 3.118 ( 7.699 0.000 -4.077) 8.712 3.607 ( 3.218 0.000 8.550) 9.136 3.893 ( -0.280 0.000 2.154) 2.172 22.127 ( 5.018 0.000 -1.726) 5.307 22.745 ( -4.522 0.000 -2.392) 5.115 22.761 ( -2.475 0.000 0.274) 2.490 23.137 ( 1.389 0.000 -1.411) 1.980 24.052 ( 16.502 0.000 -19.404) 25.472 25.380 ( -42.355 0.000 4.128) 42.555 ======================= 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 1.56e-04 1.56e-04 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| 1.377 ( 13.054 0.000 -4.045) 13.666 1.799 ( 17.124 0.000 3.260) 17.431 1.806 ( -2.736 0.000 -13.856) 14.124 2.344 ( 7.154 0.000 -2.156) 7.472 2.361 ( -0.808 0.000 -2.580) 2.704 2.603 ( -4.905 0.000 -1.450) 5.115 2.733 ( -9.055 0.000 -1.333) 9.152 2.854 ( 13.806 0.000 10.493) 17.341 2.887 ( -6.931 0.000 1.088) 7.016 3.275 ( 5.322 0.000 -0.669) 5.364 3.662 ( 3.181 0.000 7.294) 7.958 3.888 ( -0.644 0.000 1.099) 1.274 22.242 ( 6.217 0.000 -1.853) 6.487 22.639 ( -5.821 0.000 -2.394) 6.294 22.725 ( -0.693 0.000 -0.922) 1.154 23.071 ( -7.543 0.000 -1.928) 7.786 24.263 ( 6.000 0.000 -12.364) 13.743 24.735 ( -21.512 0.000 -3.082) 21.732 ======================= 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 1.56e-04 1.56e-04 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| 1.606 ( 9.076 0.000 -8.554) 12.471 1.739 ( -4.431 0.000 -11.401) 12.232 2.130 ( 15.263 0.000 1.652) 15.352 2.369 ( 2.370 0.000 -2.399) 3.373 2.384 ( -7.366 0.000 0.550) 7.387 2.464 ( -6.690 0.000 -1.292) 6.814 2.622 ( 2.249 0.000 -1.753) 2.851 2.742 ( -7.222 0.000 -0.051) 7.222 3.128 ( 11.206 0.000 9.388) 14.619 3.286 ( -4.109 0.000 5.921) 7.207 3.755 ( 5.473 0.000 2.397) 5.975 3.850 ( -3.396 0.000 1.060) 3.558 22.375 ( 6.805 0.000 -2.057) 7.109 22.512 ( -6.653 0.000 -2.267) 7.029 22.752 ( 3.848 0.000 -2.401) 4.536 22.886 ( -9.032 0.000 -2.835) 9.466 24.351 ( 3.763 0.000 -8.353) 9.162 24.457 ( -7.898 0.000 -6.362) 10.141 ======================= 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 1.56e-04 1.56e-04 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| 0.792 ( 4.527 4.527 14.681) 16.016 0.891 ( 8.500 8.500 12.089) 17.048 1.497 ( 15.647 15.647 14.083) 26.230 1.970 ( 0.873 0.873 -10.805) 10.876 1.989 ( 3.349 3.349 -7.576) 8.935 2.590 ( 2.298 2.298 -9.810) 10.334 2.711 ( -4.078 -4.078 2.146) 6.154 3.079 ( 0.743 0.743 3.530) 3.683 3.107 ( -4.660 -4.660 -1.465) 6.751 3.262 ( 0.793 0.793 -1.790) 2.112 3.363 ( 3.421 3.421 1.142) 4.970 3.932 ( -3.286 -3.286 6.147) 7.706 21.905 ( -2.739 -2.739 -1.050) 4.013 22.819 ( -3.183 -3.183 -2.300) 5.055 22.839 ( -1.422 -1.422 0.658) 2.116 22.958 ( 15.107 15.107 -7.387) 22.605 23.158 ( 29.540 29.540 -19.510) 46.108 27.083 ( -39.261 -39.261 11.828) 56.769 ======================= 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 1.56e-04 1.56e-04 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| 0.926 ( 9.152 6.059 8.456) 13.855 1.142 ( 15.052 4.383 9.198) 18.176 1.834 ( 10.665 4.515 -3.445) 12.082 2.017 ( 8.796 6.360 -0.574) 10.870 2.084 ( 6.291 3.288 -6.519) 9.638 2.561 ( -3.644 -1.990 -3.647) 5.526 2.757 ( 5.291 1.368 -0.762) 5.518 3.015 ( -3.168 -2.498 -1.397) 4.269 3.056 ( -2.446 3.427 2.224) 4.762 3.216 ( -4.445 4.829 -1.323) 6.696 3.469 ( 5.599 -3.959 4.467) 8.184 3.870 ( -2.391 -3.924 4.581) 6.489 21.913 ( 2.914 -8.356 -0.938) 8.899 22.746 ( -4.107 -5.822 -2.430) 7.528 22.797 ( -2.539 -1.659 0.820) 3.141 23.137 ( 6.746 7.445 -1.308) 10.132 23.838 ( 28.957 24.541 -25.051) 45.479 26.154 ( -47.897 -22.626 9.351) 53.791 ======================= 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 1.56e-04 1.56e-04 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| 1.152 ( 12.525 4.739 1.213) 13.446 1.467 ( 16.444 2.198 6.252) 17.729 1.864 ( -1.632 0.281 -14.790) 14.883 2.209 ( 7.386 2.339 -5.121) 9.287 2.350 ( 12.062 6.703 4.846) 14.626 2.529 ( 4.053 0.688 -0.600) 4.154 2.759 ( -3.983 -3.427 2.451) 5.798 2.946 ( -5.959 4.607 0.693) 7.565 3.063 ( -1.945 3.239 0.332) 3.793 3.137 ( 2.810 1.881 -2.956) 4.492 3.565 ( 3.699 -4.057 7.637) 9.405 3.840 ( -0.694 -5.060 2.223) 5.571 22.003 ( 5.592 -9.438 -1.190) 11.035 22.651 ( -5.242 -7.611 -2.393) 9.546 22.744 ( -2.446 -1.896 0.474) 3.131 23.219 ( 0.291 6.106 -0.958) 6.188 24.257 ( 13.077 16.972 -17.477) 27.650 25.284 ( -35.668 -8.390 0.710) 36.649 ======================= 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 1.56e-04 1.56e-04 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| 1.406 ( 11.969 2.660 -4.520) 13.068 1.755 ( 6.694 -1.127 -3.515) 7.644 1.868 ( 7.099 2.873 -5.121) 9.213 2.344 ( 4.434 1.197 -4.678) 6.556 2.419 ( 2.358 4.020 -1.310) 4.841 2.567 ( -6.065 -2.648 -0.508) 6.638 2.790 ( -8.978 4.480 -1.544) 10.152 2.860 ( 11.771 1.984 9.118) 15.021 2.939 ( -4.976 3.876 2.682) 6.854 3.263 ( 4.716 -1.054 -0.424) 4.851 3.630 ( 3.409 -3.061 6.595) 8.030 3.832 ( -0.540 -5.474 1.138) 5.617 22.129 ( 6.720 -8.984 -1.509) 11.320 22.535 ( -6.166 -8.511 -2.284) 10.756 22.712 ( -0.209 -1.610 -0.599) 1.730 23.124 ( -9.197 3.142 -1.407) 9.820 24.416 ( 4.092 12.642 -10.265) 16.791 24.761 ( -16.356 3.625 -7.043) 18.173 ======================= 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 1.56e-04 1.56e-04 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| 1.615 ( 8.348 0.928 -8.552) 11.987 1.738 ( -3.934 0.105 -10.389) 11.109 2.127 ( 13.248 -0.238 2.480) 13.480 2.350 ( -7.547 -1.592 0.368) 7.722 2.425 ( 2.662 4.173 -1.756) 5.252 2.530 ( -2.176 5.341 -1.676) 6.006 2.642 ( 0.099 1.749 -1.834) 2.536 2.767 ( -7.873 2.435 0.719) 8.272 3.133 ( 10.193 0.612 8.392) 13.217 3.275 ( -3.550 -0.980 5.211) 6.381 3.718 ( 4.861 -3.563 2.474) 6.515 3.800 ( -2.860 -4.792 1.211) 5.711 22.268 ( 6.870 -8.628 -1.834) 11.180 22.405 ( -6.648 -8.667 -2.111) 11.125 22.754 ( 4.771 -0.709 -1.873) 5.174 22.910 ( -10.230 0.719 -2.230) 10.495 24.476 ( 2.805 10.901 -7.887) 13.744 24.556 ( -5.821 9.909 -8.974) 14.581 ======================= 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 1.56e-04 1.56e-04 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| 1.082 ( 8.894 8.894 3.465) 13.047 1.295 ( 10.614 10.614 9.352) 17.686 1.876 ( 0.432 0.432 -13.153) 13.168 2.164 ( 4.886 4.886 -8.460) 10.923 2.260 ( 15.054 15.054 7.144) 22.457 2.521 ( -1.398 -1.398 -3.002) 3.595 2.758 ( -2.364 -2.364 1.265) 3.574 3.013 ( 3.491 3.491 -2.154) 5.386 3.112 ( 0.745 0.745 4.147) 4.279 3.312 ( 1.662 1.662 -2.020) 3.099 3.368 ( -2.945 -2.945 5.461) 6.868 3.778 ( -4.541 -4.541 3.857) 7.491 21.810 ( -1.286 -1.286 -0.261) 1.837 22.618 ( -6.596 -6.596 -2.397) 9.632 22.747 ( -3.013 -3.013 0.888) 4.353 23.279 ( 5.432 5.432 -0.494) 7.698 24.317 ( 19.771 19.771 -19.495) 34.085 25.603 ( -28.517 -28.517 1.574) 40.360 ======================= 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 1.56e-04 1.56e-04 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| 1.275 ( 10.008 6.967 -1.750) 12.319 1.546 ( 13.260 5.805 7.668) 16.381 1.876 ( -0.112 0.886 -12.406) 12.438 2.274 ( 5.989 3.733 -7.956) 10.635 2.459 ( 1.289 2.558 -2.460) 3.776 2.589 ( 5.027 3.505 1.004) 6.210 2.708 ( 3.704 1.336 7.756) 8.698 3.058 ( -5.170 5.717 3.094) 8.306 3.130 ( 4.775 3.127 -0.749) 5.757 3.187 ( -6.996 2.491 0.875) 7.478 3.453 ( 5.435 -6.302 4.072) 9.264 3.705 ( -2.452 -7.689 2.385) 8.416 21.847 ( 4.310 -4.722 -0.544) 6.417 22.483 ( -6.636 -8.426 -2.145) 10.938 22.687 ( -2.612 -3.448 0.556) 4.361 23.308 ( -3.625 1.219 0.061) 3.825 24.584 ( 6.686 12.226 -8.805) 16.484 25.126 ( -16.272 -4.421 -11.248) 20.269 ======================= 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 1.56e-04 1.56e-04 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| 1.475 ( 9.386 3.940 -6.180) 11.908 1.768 ( 5.051 2.503 -1.361) 5.799 1.911 ( 6.685 1.459 -3.176) 7.543 2.386 ( 3.845 2.444 -6.769) 8.159 2.498 ( 1.785 3.058 0.624) 3.595 2.514 ( -3.050 -1.946 -0.116) 3.619 2.891 ( -10.115 5.121 -0.098) 11.338 2.945 ( 11.199 5.895 7.295) 14.608 3.020 ( -6.940 3.650 3.527) 8.598 3.241 ( 3.389 -0.746 0.069) 3.471 3.549 ( 4.034 -4.548 4.351) 7.476 3.680 ( -0.341 -9.052 1.348) 9.158 21.961 ( 6.466 -6.442 -1.083) 9.192 22.351 ( -6.395 -8.928 -1.902) 11.145 22.657 ( 0.093 -3.589 -0.185) 3.595 23.132 ( -12.418 -3.106 -0.296) 12.804 24.652 ( 2.532 9.681 -4.029) 10.788 24.934 ( -5.348 12.997 -17.282) 22.276 ======================= 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 1.56e-04 1.56e-04 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| 1.643 ( 7.066 1.937 -8.702) 11.376 1.754 ( -3.758 1.676 -8.764) 9.682 2.121 ( 11.002 -0.345 4.064) 11.733 2.321 ( -8.518 -1.362 2.837) 9.081 2.516 ( 5.992 4.007 -4.101) 8.293 2.648 ( 7.013 5.191 0.377) 8.733 2.685 ( -8.060 2.814 -2.547) 8.909 2.836 ( -9.114 4.100 2.505) 10.303 3.157 ( 7.534 1.782 5.782) 9.663 3.255 ( -2.138 -0.720 3.348) 4.037 3.622 ( 3.213 -5.412 2.554) 6.792 3.669 ( -1.237 -7.647 1.672) 7.924 22.095 ( 6.558 -7.456 -1.485) 10.041 22.224 ( -6.242 -8.363 -1.722) 10.577 22.708 ( 5.329 -3.661 -0.971) 6.538 22.878 ( -11.243 -3.886 -1.090) 11.946 24.729 ( 4.895 13.559 -8.107) 16.539 24.834 ( -5.123 15.838 -13.262) 21.283 ======================= 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 1.56e-04 1.56e-04 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| 1.419 ( 7.071 7.071 -5.457) 11.391 1.699 ( 8.867 8.867 8.123) 14.941 1.895 ( 0.745 0.745 -10.368) 10.422 2.355 ( 4.251 4.251 -8.972) 10.799 2.496 ( 2.029 2.029 -1.958) 3.474 2.550 ( -4.376 -4.376 1.930) 6.483 2.875 ( 10.853 10.853 7.018) 16.876 3.133 ( 0.300 0.300 4.389) 4.409 3.154 ( -5.822 -5.822 3.428) 8.919 3.200 ( 2.264 2.264 2.196) 3.883 3.390 ( 2.098 2.098 -1.792) 3.466 3.558 ( -5.967 -5.967 2.443) 8.785 21.819 ( 1.462 1.462 -0.716) 2.187 22.323 ( -7.307 -7.307 -1.755) 10.482 22.618 ( -2.955 -2.955 0.411) 4.199 23.233 ( -8.534 -8.534 0.821) 12.097 24.728 ( 4.651 4.651 -1.906) 6.848 25.146 ( 3.930 3.930 -21.394) 22.104 ======================= 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 1.56e-04 1.56e-04 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| 1.561 ( 6.966 4.616 -7.906) 11.504 1.848 ( 1.841 4.834 -1.634) 5.425 1.933 ( 6.510 0.925 -0.547) 6.598 2.420 ( -2.694 -0.208 -1.690) 3.187 2.467 ( 1.589 -0.879 -3.040) 3.541 2.574 ( 5.583 3.824 1.311) 6.893 2.952 ( -10.736 -0.549 0.461) 10.760 3.073 ( 2.031 3.607 5.419) 6.819 3.083 ( -0.236 5.454 4.490) 7.068 3.243 ( 1.323 0.238 1.296) 1.867 3.471 ( 4.018 -2.404 0.540) 4.714 3.495 ( -0.096 -7.941 2.126) 8.221 21.884 ( 4.502 -1.299 -1.205) 4.838 22.190 ( -5.795 -6.798 -1.526) 9.062 22.582 ( -0.263 -3.445 0.135) 3.458 23.004 ( -12.663 -8.786 0.483) 15.420 24.848 ( 7.332 10.252 -5.723) 13.843 25.193 ( -0.119 10.809 -19.383) 22.193 ======================= 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 1.56e-04 1.56e-04 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| 1.696 ( 6.215 3.305 -8.764) 11.241 1.804 ( -4.254 3.042 -8.354) 9.855 2.114 ( 9.399 -0.244 5.444) 10.865 2.291 ( -7.858 -1.716 4.695) 9.313 2.568 ( 6.436 1.069 -5.791) 8.723 2.698 ( 0.397 0.602 0.576) 0.923 2.767 ( -1.169 3.899 -0.482) 4.099 2.918 ( -8.952 3.774 4.281) 10.617 3.198 ( 4.017 1.684 3.188) 5.398 3.247 ( -0.997 -0.561 2.144) 2.430 3.518 ( 1.565 -5.108 2.260) 5.800 3.527 ( 1.035 -4.366 1.713) 4.802 21.984 ( 5.022 -3.539 -1.484) 6.320 22.084 ( -4.940 -5.388 -1.511) 7.464 22.622 ( 4.473 -4.481 -0.092) 6.332 22.768 ( -9.893 -6.447 -0.018) 11.808 25.006 ( 7.659 13.205 -10.586) 18.577 25.138 ( -4.998 13.317 -15.263) 20.864 ======================= 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 1.56e-04 1.56e-04 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| 1.664 ( 5.493 5.493 -8.506) 11.520 1.905 ( -0.233 -0.233 -9.329) 9.335 1.990 ( 5.406 5.406 6.959) 10.338 2.360 ( -4.635 -4.635 4.972) 8.227 2.493 ( 2.530 2.530 -8.194) 8.941 2.662 ( 4.608 4.608 3.893) 7.591 2.871 ( -5.924 -5.924 -1.120) 8.453 3.125 ( -1.745 -1.745 4.507) 5.138 3.138 ( 0.015 0.015 4.184) 4.184 3.222 ( -0.057 -0.057 3.227) 3.228 3.423 ( 1.026 1.026 2.271) 2.695 3.469 ( 1.652 1.652 -1.397) 2.722 21.895 ( 1.885 1.885 -1.556) 3.087 22.078 ( -4.404 -4.404 -1.431) 6.391 22.531 ( -1.289 -1.289 0.423) 1.871 22.810 ( -9.692 -9.692 0.764) 13.728 25.060 ( 10.223 10.223 -9.373) 17.230 25.342 ( 3.846 3.846 -18.455) 19.240 ======================= 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 1.56e-04 1.56e-04 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| 1.776 ( 5.310 4.427 -8.611) 11.043 1.866 ( -3.379 2.748 -8.871) 9.883 2.114 ( 6.556 0.349 6.102) 8.963 2.247 ( -6.337 -2.666 5.722) 8.945 2.566 ( 4.730 -0.843 -6.951) 8.450 2.676 ( -5.062 -2.774 -2.937) 6.476 2.839 ( 5.173 3.636 3.767) 7.360 2.982 ( -7.953 2.325 5.769) 10.096 3.184 ( 2.096 -3.280 3.759) 5.411 3.217 ( -1.036 -2.001 3.313) 4.007 3.473 ( 2.480 0.913 0.992) 2.822 3.496 ( 0.347 0.604 -0.389) 0.798 21.945 ( 2.843 -0.519 -1.706) 3.356 22.005 ( -3.081 -2.582 -1.586) 4.321 22.541 ( 2.508 -3.177 0.674) 4.103 22.637 ( -6.912 -6.077 0.807) 9.238 25.244 ( 7.577 9.974 -13.058) 18.094 25.352 ( -2.725 7.525 -16.243) 18.107 ======================= 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 1.56e-04 1.56e-04 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| 1.861 ( 3.533 3.533 -8.579) 9.928 1.899 ( 0.059 0.059 -8.949) 8.950 2.134 ( 1.759 1.759 6.006) 6.501 2.186 ( -3.137 -3.137 5.875) 7.362 2.559 ( 0.789 0.789 -7.130) 7.217 2.605 ( -3.459 -3.459 -6.094) 7.814 2.918 ( 4.102 4.102 6.724) 8.881 2.990 ( -2.153 -2.153 7.624) 8.210 3.138 ( -0.022 -0.022 3.851) 3.851 3.169 ( -2.395 -2.395 3.994) 5.237 3.507 ( 1.473 1.473 -0.497) 2.141 3.516 ( 0.607 0.607 -1.068) 1.370 21.950 ( 0.743 0.743 -1.855) 2.132 21.969 ( -1.164 -1.164 -1.783) 2.427 22.504 ( -0.218 -0.218 1.183) 1.223 22.538 ( -3.465 -3.465 1.248) 5.056 25.397 ( 4.974 4.974 -15.030) 16.595 25.438 ( 1.058 1.058 -16.163) 16.232 ======================= 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 1.56e-04 1.56e-04 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| 0.925 ( 0.000 0.000 6.892) 6.892 0.925 ( 0.000 0.000 6.892) 6.892 1.609 ( 0.000 0.000 20.457) 20.457 1.791 ( 0.000 0.000 -4.335) 4.335 1.791 ( -0.000 0.000 -4.335) 4.335 2.186 ( 0.000 0.000 -17.117) 17.117 3.003 ( 0.000 0.000 -1.044) 1.044 3.120 ( 0.000 0.000 2.244) 2.244 3.120 ( 0.000 0.000 2.244) 2.244 3.212 ( 0.000 0.000 -1.576) 1.576 3.212 ( 0.000 0.000 -1.576) 1.576 4.099 ( 0.000 0.000 2.052) 2.052 21.945 ( -0.000 0.000 -0.772) 0.772 21.945 ( 0.000 0.000 -0.772) 0.772 22.849 ( 0.000 0.000 -0.939) 0.939 22.849 ( 0.000 0.000 -0.939) 0.939 22.871 ( 0.000 0.000 0.174) 0.174 28.101 ( 0.000 0.000 0.456) 0.456 ======================= 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 1.56e-04 1.56e-04 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 ( 8.428 0.000 6.078) 10.391 1.022 ( 6.699 0.000 10.171) 12.179 1.609 ( -0.151 0.000 5.727) 5.729 1.799 ( 4.367 0.000 -1.468) 4.608 1.833 ( 4.056 0.000 -4.061) 5.740 2.318 ( 10.442 0.000 -9.957) 14.428 2.824 ( -8.927 0.000 0.861) 8.969 3.096 ( -2.396 0.000 1.834) 3.017 3.155 ( -4.335 0.000 -0.408) 4.354 3.191 ( -2.044 0.000 -1.216) 2.378 3.340 ( 12.281 0.000 -0.075) 12.282 4.057 ( -3.550 0.000 2.184) 4.168 21.963 ( 1.757 0.000 -0.764) 1.916 22.363 ( 35.947 0.000 -4.518) 36.230 22.833 ( -1.567 0.000 -0.963) 1.839 22.863 ( -0.683 0.000 0.260) 0.731 22.911 ( 5.776 0.000 -1.165) 5.892 27.625 ( -43.721 0.000 2.108) 43.772 ======================= 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 1.56e-04 1.56e-04 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| 1.123 ( 3.877 0.000 13.589) 14.131 1.242 ( 13.409 0.000 4.462) 14.132 1.580 ( -1.951 0.000 -14.223) 14.356 1.949 ( 7.253 0.000 -3.340) 7.985 2.060 ( 19.431 0.000 7.384) 20.787 2.472 ( 1.103 0.000 -5.105) 5.223 2.757 ( 4.961 0.000 0.943) 5.050 3.022 ( -4.999 0.000 0.855) 5.071 3.042 ( -6.122 0.000 -1.498) 6.302 3.130 ( -3.940 0.000 -0.380) 3.958 3.571 ( 10.058 0.000 1.525) 10.173 3.980 ( -3.608 0.000 1.823) 4.042 22.016 ( 3.453 0.000 -0.755) 3.534 22.786 ( -3.116 0.000 -1.019) 3.278 22.815 ( -1.412 0.000 0.003) 1.412 23.028 ( 9.043 0.000 1.324) 9.139 23.188 ( 33.582 0.000 -10.102) 35.069 26.536 ( -58.663 0.000 2.962) 58.737 ======================= 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 1.56e-04 1.56e-04 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| 1.218 ( 5.811 0.000 8.308) 10.139 1.537 ( 15.405 0.000 2.938) 15.683 1.560 ( 0.196 0.000 -13.094) 13.096 2.117 ( 9.114 0.000 -2.373) 9.418 2.373 ( -0.593 0.000 2.316) 2.391 2.505 ( 13.461 0.000 -0.267) 13.463 2.877 ( 0.670 0.000 5.546) 5.586 2.893 ( -7.667 0.000 -0.020) 7.667 3.011 ( 8.161 0.000 -6.257) 10.283 3.033 ( -5.698 0.000 0.280) 5.705 3.736 ( 6.014 0.000 3.873) 7.153 3.916 ( -2.670 0.000 0.286) 2.685 22.101 ( 4.960 0.000 -0.769) 5.020 22.708 ( -4.571 0.000 -1.066) 4.693 22.764 ( -3.041 0.000 0.055) 3.042 23.128 ( 1.052 0.000 0.249) 1.081 23.764 ( 21.147 0.000 -8.381) 22.747 25.428 ( -47.556 0.000 1.047) 47.567 ======================= 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 1.56e-04 1.56e-04 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| 1.351 ( 6.964 0.000 0.936) 7.026 1.580 ( 1.129 0.000 -7.815) 7.896 1.853 ( 15.537 0.000 1.719) 15.632 2.306 ( 9.031 0.000 -1.282) 9.122 2.316 ( -1.901 0.000 -1.444) 2.387 2.589 ( -5.314 0.000 -0.252) 5.320 2.716 ( -9.507 0.000 -0.419) 9.516 2.901 ( -7.306 0.000 0.361) 7.315 3.040 ( 14.218 0.000 7.667) 16.153 3.213 ( 9.342 0.000 -4.614) 10.419 3.801 ( 0.505 0.000 5.974) 5.995 3.882 ( -0.682 0.000 -2.075) 2.184 22.214 ( 6.086 0.000 -0.826) 6.142 22.603 ( -5.772 0.000 -1.067) 5.870 22.709 ( -1.865 0.000 -0.486) 1.928 23.048 ( -8.684 0.000 -0.520) 8.699 24.065 ( 9.910 0.000 -6.023) 11.596 24.693 ( -24.779 0.000 -1.088) 24.803 ======================= 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 1.56e-04 1.56e-04 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| 1.485 ( 5.917 0.000 -3.225) 6.739 1.573 ( -2.366 0.000 -4.740) 5.298 2.156 ( 14.164 0.000 0.823) 14.188 2.331 ( 3.611 0.000 -1.123) 3.781 2.392 ( -6.020 0.000 0.220) 6.024 2.448 ( -7.245 0.000 -0.441) 7.258 2.595 ( 2.960 0.000 -0.795) 3.065 2.741 ( -8.345 0.000 -0.071) 8.346 3.278 ( 7.974 0.000 5.583) 9.734 3.341 ( 2.107 0.000 -0.362) 2.138 3.809 ( 1.449 0.000 2.460) 2.855 3.856 ( -2.305 0.000 -0.490) 2.357 22.343 ( 6.637 0.000 -0.917) 6.700 22.478 ( -6.516 0.000 -1.010) 6.594 22.714 ( 2.966 0.000 -1.159) 3.185 22.843 ( -9.494 0.000 -1.279) 9.580 24.217 ( 6.307 0.000 -4.003) 7.470 24.367 ( -9.840 0.000 -2.463) 10.144 ======================= 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 1.56e-04 1.56e-04 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| 1.078 ( 3.701 3.701 11.556) 12.686 1.087 ( 7.406 7.406 6.233) 12.188 1.611 ( -0.376 -0.376 -4.939) 4.967 1.857 ( 3.043 3.043 -4.564) 6.273 1.873 ( 8.496 8.496 3.702) 12.572 2.406 ( 6.882 6.882 -7.092) 12.043 2.747 ( -4.347 -4.347 1.071) 6.241 3.084 ( -5.041 -5.041 -0.685) 7.162 3.145 ( 1.135 1.135 2.899) 3.314 3.220 ( 0.473 0.473 -2.201) 2.301 3.376 ( 4.932 4.932 0.271) 6.980 4.016 ( -3.520 -3.520 2.225) 5.453 21.889 ( -2.325 -2.325 -0.468) 3.322 22.782 ( 32.124 32.124 -5.820) 45.801 22.783 ( -3.331 -3.331 -1.049) 4.826 22.849 ( -1.227 -1.227 0.317) 1.764 23.004 ( 7.623 7.623 -2.073) 10.978 27.215 ( -37.816 -37.816 2.805) 53.554 ======================= 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 1.56e-04 1.56e-04 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| 1.145 ( 3.429 1.972 11.485) 12.147 1.297 ( 12.725 5.533 5.206) 14.821 1.591 ( -0.984 1.092 -13.139) 13.221 1.958 ( 6.730 1.239 -4.135) 7.996 2.157 ( 18.035 9.075 6.400) 21.180 2.475 ( -1.411 -0.345 -3.906) 4.167 2.769 ( 7.106 2.338 0.996) 7.546 2.976 ( -4.935 -4.259 -1.665) 6.728 3.103 ( -4.822 6.383 1.876) 8.216 3.186 ( -3.391 3.611 -1.376) 5.141 3.528 ( 8.448 -4.101 1.471) 9.505 3.937 ( -3.860 -3.970 1.873) 5.845 21.899 ( 2.805 -7.504 -0.404) 8.021 22.709 ( -4.115 -5.918 -1.084) 7.289 22.809 ( -2.566 -1.408 0.343) 2.946 23.133 ( 6.952 7.762 0.675) 10.442 23.486 ( 30.947 25.087 -9.985) 41.071 26.265 ( -51.465 -25.133 2.535) 57.330 ======================= 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 1.56e-04 1.56e-04 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| 1.234 ( 5.442 1.482 5.787) 8.081 1.559 ( 7.763 2.843 -1.316) 8.372 1.609 ( 7.886 4.137 -5.798) 10.626 2.116 ( 8.514 0.065 -3.219) 9.102 2.392 ( -1.672 1.334 0.208) 2.149 2.540 ( 12.288 3.387 0.951) 12.782 2.851 ( 0.984 -1.553 5.617) 5.911 2.955 ( -6.599 5.755 0.095) 8.756 3.020 ( 7.005 1.865 -4.560) 8.563 3.094 ( -5.245 4.269 -0.473) 6.780 3.680 ( 6.076 -5.505 3.353) 8.858 3.868 ( -2.865 -4.547 0.632) 5.412 21.985 ( 5.364 -8.768 -0.508) 10.291 22.615 ( -5.178 -7.543 -1.064) 9.211 22.750 ( -3.013 -1.702 0.171) 3.465 23.215 ( 0.044 6.507 0.263) 6.513 23.983 ( 17.808 18.698 -8.292) 27.120 25.296 ( -41.153 -12.127 0.330) 42.904 ======================= 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 1.56e-04 1.56e-04 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| 1.359 ( 6.640 0.788 -0.448) 6.701 1.603 ( 0.851 2.439 -6.000) 6.533 1.893 ( 14.955 3.503 2.217) 15.519 2.263 ( 4.297 -1.287 -2.723) 5.248 2.392 ( 4.415 4.406 -0.908) 6.303 2.575 ( -5.472 -1.152 0.580) 5.621 2.764 ( -10.567 4.457 -0.851) 11.500 2.943 ( -6.468 3.891 0.825) 7.594 3.054 ( 12.352 1.383 6.864) 14.198 3.209 ( 8.396 -0.330 -4.207) 9.397 3.756 ( 1.271 -4.400 5.329) 7.026 3.829 ( -0.782 -4.992 -1.631) 5.310 22.106 ( 6.468 -8.547 -0.653) 10.738 22.500 ( -6.064 -8.310 -1.014) 10.338 22.702 ( -1.250 -1.237 -0.340) 1.791 23.107 ( -10.209 3.726 -0.374) 10.874 24.230 ( 7.709 14.549 -6.129) 17.569 24.680 ( -19.601 -0.775 -1.779) 19.697 ======================= 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 1.56e-04 1.56e-04 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| 1.491 ( 6.036 0.642 -3.453) 6.984 1.586 ( -2.931 1.306 -4.269) 5.341 2.183 ( 13.261 2.260 2.461) 13.675 2.325 ( 2.721 0.322 -2.151) 3.483 2.433 ( -6.007 1.547 2.135) 6.560 2.488 ( -5.091 5.180 -2.418) 7.655 2.611 ( 3.444 1.560 -0.934) 3.894 2.776 ( -9.010 3.356 0.197) 9.617 3.269 ( 7.128 -0.863 5.007) 8.754 3.324 ( 1.903 -1.560 -0.304) 2.479 3.771 ( 1.385 -3.631 2.352) 4.542 3.811 ( -1.755 -4.379 -0.275) 4.726 22.240 ( 6.625 -8.316 -0.803) 10.662 22.373 ( -6.474 -8.405 -0.935) 10.650 22.724 ( 4.007 -0.066 -0.939) 4.116 22.875 ( -10.634 1.449 -1.043) 10.783 24.340 ( 4.118 11.144 -4.363) 12.656 24.437 ( -6.679 6.766 -3.042) 9.983 ======================= 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 1.56e-04 1.56e-04 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| 1.196 ( 3.072 3.072 6.371) 7.712 1.461 ( 10.297 10.297 5.917) 15.718 1.624 ( 2.099 2.099 -10.055) 10.484 2.012 ( 4.308 4.308 -5.477) 8.192 2.386 ( 10.286 10.286 4.954) 15.367 2.461 ( 1.459 1.459 -3.049) 3.682 2.827 ( 0.437 0.437 5.098) 5.136 2.936 ( 3.095 3.095 -5.255) 6.839 3.189 ( 0.731 0.731 3.503) 3.653 3.264 ( 1.829 1.829 -2.693) 3.734 3.438 ( -1.993 -1.993 1.731) 3.308 3.839 ( -5.177 -5.177 1.802) 7.539 21.806 ( -1.209 -1.209 -0.117) 1.714 22.581 ( -6.456 -6.456 -1.067) 9.192 22.761 ( -3.104 -3.104 0.394) 4.408 23.281 ( 5.755 5.755 0.478) 8.152 24.011 ( 23.812 23.812 -9.249) 34.922 25.630 ( -34.311 -34.311 0.852) 48.531 ======================= 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 1.56e-04 1.56e-04 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| 1.274 ( 4.679 2.468 0.949) 5.375 1.653 ( 3.192 5.801 -2.610) 7.117 1.712 ( 11.379 5.897 1.545) 12.909 2.129 ( 6.796 1.446 -5.411) 8.807 2.418 ( 0.339 1.503 -1.204) 1.955 2.605 ( 2.118 1.501 0.605) 2.666 2.865 ( 8.022 4.141 6.586) 11.175 3.065 ( 7.492 3.541 -4.060) 9.228 3.115 ( -9.260 7.863 1.926) 12.300 3.181 ( -5.425 4.246 -0.908) 6.949 3.520 ( 6.575 -9.920 2.000) 12.068 3.746 ( -3.734 -7.060 1.319) 8.094 21.839 ( 3.926 -4.563 -0.234) 6.024 22.451 ( -6.424 -8.141 -0.953) 10.415 22.695 ( -3.049 -3.469 0.235) 4.624 23.315 ( -3.648 1.836 0.425) 4.106 24.389 ( 13.264 19.043 -7.330) 24.337 25.010 ( -24.244 -13.842 -1.980) 27.987 ======================= 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 1.56e-04 1.56e-04 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| 1.385 ( 6.187 1.915 -2.516) 6.948 1.674 ( -0.611 4.103 -3.755) 5.596 1.973 ( 13.289 4.087 4.496) 14.612 2.256 ( 5.230 0.499 -5.199) 7.391 2.482 ( 6.516 4.488 -0.622) 7.936 2.549 ( -5.055 -1.372 1.467) 5.439 2.876 ( -12.948 5.689 -0.714) 14.160 3.043 ( -5.629 5.601 1.460) 8.074 3.097 ( 8.453 2.893 5.079) 10.277 3.207 ( 6.066 0.399 -3.096) 6.822 3.630 ( 3.698 -7.659 2.981) 9.012 3.695 ( -1.132 -7.721 0.083) 7.804 21.945 ( 6.092 -6.332 -0.469) 8.800 22.322 ( -6.243 -8.594 -0.843) 10.655 22.653 ( -0.592 -3.295 -0.125) 3.350 23.128 ( -13.293 -2.422 -0.055) 13.512 24.561 ( 4.442 15.814 -4.543) 17.042 24.698 ( -7.387 3.770 -5.053) 9.711 ======================= 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 1.56e-04 1.56e-04 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| 1.514 ( 6.304 1.815 -3.669) 7.516 1.624 ( -4.195 2.446 -3.641) 6.069 2.227 ( 10.872 1.711 5.871) 12.474 2.346 ( 2.081 1.382 -2.760) 3.722 2.455 ( -1.367 0.805 0.133) 1.592 2.611 ( -11.928 4.775 -3.012) 13.197 2.662 ( 9.639 4.307 0.071) 10.558 2.867 ( -9.854 5.331 0.718) 11.227 3.252 ( 4.900 -0.530 3.512) 6.052 3.289 ( 1.367 -1.546 -0.123) 2.067 3.672 ( 1.325 -5.785 1.965) 6.252 3.692 ( -0.257 -6.905 0.342) 6.919 22.073 ( 6.322 -7.313 -0.649) 9.689 22.198 ( -6.099 -8.100 -0.760) 10.168 22.692 ( 4.866 -2.945 -0.516) 5.712 22.860 ( -11.595 -3.018 -0.567) 11.995 24.607 ( 1.201 13.030 -3.490) 13.543 24.631 ( -1.299 12.738 -5.941) 14.116 ======================= 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 1.56e-04 1.56e-04 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| 1.339 ( 4.171 4.171 -2.186) 6.291 1.745 ( 2.400 2.400 -4.182) 5.386 1.860 ( 8.808 8.808 6.892) 14.236 2.184 ( 3.997 3.997 -7.081) 9.060 2.467 ( 3.734 3.734 -0.772) 5.337 2.586 ( -2.719 -2.719 1.194) 4.026 3.005 ( 7.862 7.862 5.701) 12.495 3.122 ( 0.841 0.841 -3.893) 4.071 3.204 ( 0.089 0.089 2.366) 2.369 3.261 ( -3.778 -3.778 1.980) 5.698 3.355 ( 2.413 2.413 -1.426) 3.698 3.607 ( -5.871 -5.871 1.724) 8.480 21.808 ( 1.117 1.117 -0.319) 1.612 22.296 ( -7.044 -7.044 -0.778) 9.992 22.625 ( -3.130 -3.130 0.178) 4.429 23.247 ( -8.561 -8.561 0.493) 12.117 24.689 ( 8.996 8.996 -2.239) 12.918 24.826 ( -2.249 -2.249 -8.336) 8.922 ======================= 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 1.56e-04 1.56e-04 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| 1.442 ( 5.877 3.869 -3.411) 7.819 1.749 ( -1.799 2.820 -3.369) 4.748 2.053 ( 9.992 3.944 7.183) 12.923 2.280 ( 5.177 1.743 -7.518) 9.293 2.512 ( -3.881 -2.155 2.489) 5.089 2.585 ( 7.371 5.563 -0.063) 9.235 2.933 ( -13.293 -1.507 -1.159) 13.428 3.142 ( -5.972 3.542 1.614) 7.129 3.174 ( 5.449 4.454 3.899) 8.046 3.241 ( 2.101 2.724 -1.396) 3.713 3.480 ( 5.670 -5.838 0.341) 8.145 3.540 ( -0.580 -6.929 1.589) 7.133 21.866 ( 4.180 -1.554 -0.534) 4.492 22.167 ( -5.719 -6.603 -0.676) 8.761 22.584 ( -0.499 -3.202 0.045) 3.241 23.011 ( -13.189 -8.467 0.181) 15.674 24.770 ( 3.178 7.253 -1.624) 8.084 24.887 ( 3.233 11.332 -9.605) 15.203 ======================= 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 1.56e-04 1.56e-04 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| 1.568 ( 6.198 3.478 -3.603) 7.968 1.681 ( -4.706 3.003 -3.435) 6.554 2.249 ( 8.654 0.515 7.505) 11.467 2.366 ( -0.455 0.423 -0.740) 0.967 2.457 ( 2.983 -0.800 -2.473) 3.957 2.644 ( -11.351 -0.932 -3.588) 11.941 2.781 ( 8.444 6.057 0.749) 10.419 2.976 ( -9.543 5.067 1.415) 10.897 3.253 ( 2.319 0.538 2.032) 3.130 3.272 ( 0.450 -0.200 0.213) 0.537 3.556 ( 1.727 -5.389 0.929) 5.734 3.556 ( 1.184 -5.401 1.243) 5.667 21.961 ( 4.927 -3.669 -0.657) 6.178 22.061 ( -4.962 -5.348 -0.669) 7.326 22.620 ( 4.354 -3.815 -0.085) 5.790 22.767 ( -10.110 -5.695 -0.078) 11.604 24.846 ( 3.799 11.116 -4.537) 12.593 24.903 ( -1.393 12.267 -6.958) 14.171 ======================= 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 1.56e-04 1.56e-04 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| 1.539 ( 5.494 5.494 -3.515) 8.528 1.775 ( -0.264 -0.264 -3.480) 3.500 2.142 ( 4.949 4.949 7.970) 10.607 2.327 ( 2.990 2.990 -8.289) 9.305 2.456 ( -3.345 -3.345 3.573) 5.928 2.701 ( 3.869 3.869 0.302) 5.481 2.824 ( -6.137 -6.137 -1.948) 8.895 3.199 ( -1.247 -1.247 2.192) 2.813 3.201 ( -0.180 -0.180 1.858) 1.875 3.271 ( 0.323 0.323 1.387) 1.461 3.444 ( 1.867 1.867 -0.862) 2.778 3.463 ( 0.093 0.093 1.289) 1.296 21.871 ( 1.662 1.662 -0.694) 2.451 22.056 ( -4.453 -4.453 -0.635) 6.330 22.538 ( -1.078 -1.078 0.186) 1.536 22.820 ( -9.582 -9.582 0.281) 13.555 24.919 ( 7.209 7.209 -3.957) 10.936 25.057 ( 5.234 5.234 -8.484) 11.259 ======================= 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 1.56e-04 1.56e-04 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| 1.652 ( 5.277 4.635 -3.433) 7.817 1.740 ( -3.178 2.593 -3.453) 5.362 2.253 ( 5.888 0.163 7.628) 9.637 2.361 ( -3.788 -1.088 3.364) 5.182 2.425 ( 4.731 -1.877 -5.687) 7.632 2.578 ( -9.496 -5.076 -5.116) 11.921 2.898 ( 7.963 5.691 1.660) 9.927 3.064 ( -8.077 3.572 2.164) 9.093 3.241 ( 1.579 -2.494 1.666) 3.389 3.265 ( -0.788 -0.867 1.315) 1.761 3.489 ( 1.613 -0.705 0.197) 1.772 3.493 ( 1.257 -0.897 0.262) 1.566 21.919 ( 2.847 -0.692 -0.761) 3.027 21.980 ( -3.229 -2.717 -0.705) 4.278 22.551 ( 2.649 -2.654 0.287) 3.761 22.649 ( -6.923 -5.553 0.320) 8.881 25.045 ( 4.824 8.186 -5.787) 11.125 25.102 ( -0.557 7.183 -7.321) 10.271 ======================= 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 1.56e-04 1.56e-04 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| 1.739 ( 3.431 3.431 -3.366) 5.905 1.772 ( 0.244 0.244 -3.444) 3.461 2.266 ( 1.421 1.421 7.211) 7.486 2.315 ( -3.010 -3.010 6.704) 7.942 2.414 ( 1.161 1.161 -7.493) 7.671 2.472 ( -4.521 -4.521 -6.818) 9.346 3.011 ( 5.353 5.353 2.441) 7.954 3.097 ( -1.795 -1.795 2.868) 3.830 3.194 ( -0.118 -0.118 1.614) 1.622 3.229 ( -2.325 -2.325 1.726) 3.714 3.498 ( 0.700 0.700 -0.606) 1.161 3.499 ( 0.591 0.591 -0.251) 0.872 21.922 ( 0.709 0.709 -0.827) 1.300 21.942 ( -1.295 -1.295 -0.794) 1.996 22.522 ( 0.020 0.020 0.526) 0.526 22.556 ( -3.298 -3.298 0.543) 4.695 25.167 ( 3.727 3.727 -6.731) 8.549 25.190 ( 1.544 1.544 -7.268) 7.589 =================== 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 10.0 604.894 604.894 773.900 -0.000 -0.000 0.000 3/15246 20.0 111.778 111.778 79.140 -0.000 -0.000 0.000 3/15246 30.0 47.329 47.329 32.010 0.000 -0.000 0.000 3/15246 40.0 31.203 31.203 21.033 0.000 -0.000 0.000 3/15246 50.0 24.206 24.206 16.229 0.000 -0.000 0.000 3/15246 60.0 20.151 20.151 13.432 0.000 0.000 0.000 3/15246 70.0 17.406 17.406 11.544 0.000 0.000 0.000 3/15246 80.0 15.378 15.378 10.158 0.000 0.000 0.000 3/15246 90.0 13.798 13.798 9.085 0.000 0.000 0.000 3/15246 100.0 12.522 12.522 8.223 0.000 0.000 0.000 3/15246 110.0 11.462 11.462 7.512 0.000 0.000 0.000 3/15246 120.0 10.563 10.563 6.912 0.000 0.000 0.000 3/15246 130.0 9.788 9.788 6.397 0.000 0.000 0.000 3/15246 140.0 9.109 9.109 5.947 0.000 0.000 0.000 3/15246 150.0 8.509 8.509 5.550 0.000 0.000 0.000 3/15246 160.0 7.973 7.973 5.197 0.000 0.000 0.000 3/15246 170.0 7.491 7.491 4.879 0.000 0.000 0.000 3/15246 180.0 7.055 7.055 4.592 0.000 0.000 0.000 3/15246 190.0 6.659 6.659 4.332 0.000 0.000 0.000 3/15246 200.0 6.298 6.298 4.096 0.000 0.000 0.000 3/15246 210.0 5.969 5.969 3.880 0.000 0.000 0.000 3/15246 220.0 5.667 5.667 3.682 0.000 0.000 0.000 3/15246 230.0 5.390 5.390 3.501 0.000 0.000 0.000 3/15246 240.0 5.136 5.136 3.334 0.000 0.000 0.000 3/15246 250.0 4.902 4.902 3.181 0.000 0.000 0.000 3/15246 260.0 4.686 4.686 3.040 0.000 0.000 0.000 3/15246 270.0 4.486 4.486 2.909 0.000 0.000 0.000 3/15246 280.0 4.301 4.301 2.788 0.000 0.000 0.000 3/15246 290.0 4.130 4.130 2.677 0.000 0.000 0.000 3/15246 300.0 3.971 3.971 2.573 0.000 0.000 0.000 3/15246 310.0 3.823 3.823 2.476 0.000 0.000 0.000 3/15246 320.0 3.685 3.685 2.386 0.000 0.000 0.000 3/15246 330.0 3.556 3.556 2.302 0.000 0.000 0.000 3/15246 340.0 3.435 3.435 2.223 0.000 0.000 0.000 3/15246 350.0 3.322 3.322 2.150 0.000 0.000 0.000 3/15246 360.0 3.216 3.216 2.081 0.000 0.000 0.000 3/15246 370.0 3.117 3.117 2.016 0.000 0.000 0.000 3/15246 380.0 3.023 3.023 1.955 0.000 0.000 0.000 3/15246 390.0 2.935 2.935 1.897 0.000 0.000 0.000 3/15246 400.0 2.851 2.851 1.843 0.000 0.000 0.000 3/15246 410.0 2.772 2.772 1.792 0.000 0.000 0.000 3/15246 420.0 2.698 2.698 1.743 0.000 0.000 0.000 3/15246 430.0 2.627 2.627 1.697 0.000 0.000 0.000 3/15246 440.0 2.560 2.560 1.654 0.000 0.000 0.000 3/15246 450.0 2.496 2.496 1.612 0.000 0.000 0.000 3/15246 460.0 2.436 2.436 1.573 0.000 0.000 0.000 3/15246 470.0 2.378 2.378 1.535 0.000 0.000 0.000 3/15246 480.0 2.323 2.323 1.500 0.000 0.000 0.000 3/15246 490.0 2.270 2.270 1.466 0.000 0.000 0.000 3/15246 500.0 2.220 2.220 1.433 0.000 0.000 0.000 3/15246 510.0 2.172 2.172 1.402 0.000 0.000 0.000 3/15246 520.0 2.126 2.126 1.372 0.000 0.000 0.000 3/15246 530.0 2.082 2.082 1.344 0.000 0.000 0.000 3/15246 540.0 2.040 2.040 1.316 0.000 0.000 0.000 3/15246 550.0 1.999 1.999 1.290 0.000 0.000 0.000 3/15246 560.0 1.961 1.961 1.265 0.000 0.000 0.000 3/15246 570.0 1.923 1.923 1.241 0.000 -0.000 0.000 3/15246 580.0 1.887 1.887 1.217 0.000 -0.000 0.000 3/15246 590.0 1.853 1.853 1.195 0.000 -0.000 0.000 3/15246 600.0 1.819 1.819 1.173 0.000 -0.000 0.000 3/15246 610.0 1.787 1.787 1.152 0.000 -0.000 0.000 3/15246 620.0 1.756 1.756 1.132 0.000 -0.000 0.000 3/15246 630.0 1.726 1.726 1.113 0.000 -0.000 0.000 3/15246 640.0 1.697 1.697 1.094 0.000 -0.000 0.000 3/15246 650.0 1.669 1.669 1.076 0.000 -0.000 0.000 3/15246 660.0 1.642 1.642 1.059 0.000 -0.000 0.000 3/15246 670.0 1.616 1.616 1.042 0.000 -0.000 0.000 3/15246 680.0 1.591 1.591 1.025 0.000 -0.000 0.000 3/15246 690.0 1.566 1.566 1.009 0.000 -0.000 0.000 3/15246 700.0 1.543 1.543 0.994 0.000 -0.000 0.000 3/15246 710.0 1.519 1.519 0.979 0.000 -0.000 0.000 3/15246 720.0 1.497 1.497 0.965 0.000 -0.000 0.000 3/15246 730.0 1.475 1.475 0.951 0.000 -0.000 0.000 3/15246 740.0 1.454 1.454 0.937 0.000 -0.000 0.000 3/15246 750.0 1.434 1.434 0.924 0.000 -0.000 0.000 3/15246 760.0 1.414 1.414 0.911 0.000 -0.000 0.000 3/15246 770.0 1.395 1.395 0.899 0.000 -0.000 0.000 3/15246 780.0 1.376 1.376 0.886 0.000 -0.000 0.000 3/15246 790.0 1.358 1.358 0.875 0.000 -0.000 0.000 3/15246 800.0 1.340 1.340 0.863 0.000 -0.000 0.000 3/15246 810.0 1.323 1.323 0.852 0.000 -0.000 0.000 3/15246 820.0 1.306 1.306 0.841 0.000 -0.000 0.000 3/15246 830.0 1.289 1.289 0.830 0.000 -0.000 0.000 3/15246 840.0 1.273 1.273 0.820 0.000 -0.000 0.000 3/15246 850.0 1.258 1.258 0.810 0.000 -0.000 0.000 3/15246 860.0 1.242 1.242 0.800 0.000 -0.000 0.000 3/15246 870.0 1.227 1.227 0.790 0.000 -0.000 0.000 3/15246 880.0 1.213 1.213 0.781 0.000 -0.000 0.000 3/15246 890.0 1.199 1.199 0.772 0.000 -0.000 0.000 3/15246 900.0 1.185 1.185 0.763 0.000 -0.000 0.000 3/15246 910.0 1.171 1.171 0.754 0.000 -0.000 0.000 3/15246 920.0 1.158 1.158 0.746 0.000 -0.000 0.000 3/15246 930.0 1.145 1.145 0.737 0.000 -0.000 0.000 3/15246 940.0 1.133 1.133 0.729 0.000 -0.000 0.000 3/15246 950.0 1.120 1.120 0.721 0.000 -0.000 0.000 3/15246 960.0 1.108 1.108 0.714 0.000 -0.000 0.000 3/15246 970.0 1.096 1.096 0.706 0.000 -0.000 0.000 3/15246 980.0 1.085 1.085 0.698 0.000 -0.000 0.000 3/15246 990.0 1.074 1.074 0.691 0.000 -0.000 0.000 3/15246 1000.0 1.063 1.063 0.684 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 05:51:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|