----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:50:33]------------------------- Compiled with OpenMP support (max 48 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 3.806644990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806644990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.750820180000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Ca 0.00000000000000 0.50000000000000 0.16422597430101 40.078 4 Ca 0.50000000000000 0.00000000000000 0.83577402569899 40.078 *5 Br 0.00000000000000 0.50000000000000 0.67020704856171 79.904 6 Br 0.50000000000000 0.00000000000000 0.32979295143829 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.806644990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806644990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.750820180000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Ca 0.00000000000000 0.50000000000000 0.16422597430101 40.078 > 3 4 Ca 0.50000000000000 0.00000000000000 0.83577402569899 40.078 > 4 *5 Br 0.00000000000000 0.50000000000000 0.67020704856171 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.32979295143829 79.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.419934970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.419934970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.501640360000000 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Ca 0.00000000000000 0.16666666666667 0.08211298715050 40.078 > 3 38 Ca 0.33333333333333 0.16666666666667 0.08211298715050 40.078 > 3 39 Ca 0.66666666666667 0.16666666666667 0.08211298715050 40.078 > 3 40 Ca 0.00000000000000 0.50000000000000 0.08211298715050 40.078 > 3 41 Ca 0.33333333333333 0.50000000000000 0.08211298715050 40.078 > 3 42 Ca 0.66666666666667 0.50000000000000 0.08211298715050 40.078 > 3 43 Ca 0.00000000000000 0.83333333333333 0.08211298715050 40.078 > 3 44 Ca 0.33333333333333 0.83333333333333 0.08211298715050 40.078 > 3 45 Ca 0.66666666666667 0.83333333333333 0.08211298715050 40.078 > 3 46 Ca 0.00000000000000 0.16666666666667 0.58211298715050 40.078 > 3 47 Ca 0.33333333333333 0.16666666666667 0.58211298715050 40.078 > 3 48 Ca 0.66666666666667 0.16666666666667 0.58211298715050 40.078 > 3 49 Ca 0.00000000000000 0.50000000000000 0.58211298715050 40.078 > 3 50 Ca 0.33333333333333 0.50000000000000 0.58211298715050 40.078 > 3 51 Ca 0.66666666666667 0.50000000000000 0.58211298715050 40.078 > 3 52 Ca 0.00000000000000 0.83333333333333 0.58211298715050 40.078 > 3 53 Ca 0.33333333333333 0.83333333333333 0.58211298715050 40.078 > 3 54 Ca 0.66666666666667 0.83333333333333 0.58211298715050 40.078 > 3 55 Ca 0.16666666666667 0.00000000000000 0.41788701284950 40.078 > 4 56 Ca 0.50000000000000 0.00000000000000 0.41788701284950 40.078 > 4 57 Ca 0.83333333333333 0.00000000000000 0.41788701284950 40.078 > 4 58 Ca 0.16666666666667 0.33333333333333 0.41788701284950 40.078 > 4 59 Ca 0.50000000000000 0.33333333333333 0.41788701284950 40.078 > 4 60 Ca 0.83333333333333 0.33333333333333 0.41788701284950 40.078 > 4 61 Ca 0.16666666666667 0.66666666666667 0.41788701284950 40.078 > 4 62 Ca 0.50000000000000 0.66666666666667 0.41788701284950 40.078 > 4 63 Ca 0.83333333333333 0.66666666666667 0.41788701284950 40.078 > 4 64 Ca 0.16666666666667 0.00000000000000 0.91788701284950 40.078 > 4 65 Ca 0.50000000000000 0.00000000000000 0.91788701284950 40.078 > 4 66 Ca 0.83333333333333 0.00000000000000 0.91788701284950 40.078 > 4 67 Ca 0.16666666666667 0.33333333333333 0.91788701284950 40.078 > 4 68 Ca 0.50000000000000 0.33333333333333 0.91788701284950 40.078 > 4 69 Ca 0.83333333333333 0.33333333333333 0.91788701284950 40.078 > 4 70 Ca 0.16666666666667 0.66666666666667 0.91788701284950 40.078 > 4 71 Ca 0.50000000000000 0.66666666666667 0.91788701284950 40.078 > 4 72 Ca 0.83333333333333 0.66666666666667 0.91788701284950 40.078 > 4 *73 Br 0.00000000000000 0.16666666666667 0.33510352428086 79.904 > 5 74 Br 0.33333333333333 0.16666666666667 0.33510352428086 79.904 > 5 75 Br 0.66666666666667 0.16666666666667 0.33510352428086 79.904 > 5 76 Br 0.00000000000000 0.50000000000000 0.33510352428086 79.904 > 5 77 Br 0.33333333333333 0.50000000000000 0.33510352428086 79.904 > 5 78 Br 0.66666666666667 0.50000000000000 0.33510352428086 79.904 > 5 79 Br 0.00000000000000 0.83333333333333 0.33510352428086 79.904 > 5 80 Br 0.33333333333333 0.83333333333333 0.33510352428086 79.904 > 5 81 Br 0.66666666666667 0.83333333333333 0.33510352428086 79.904 > 5 82 Br 0.00000000000000 0.16666666666667 0.83510352428086 79.904 > 5 83 Br 0.33333333333333 0.16666666666667 0.83510352428086 79.904 > 5 84 Br 0.66666666666667 0.16666666666667 0.83510352428086 79.904 > 5 85 Br 0.00000000000000 0.50000000000000 0.83510352428086 79.904 > 5 86 Br 0.33333333333333 0.50000000000000 0.83510352428086 79.904 > 5 87 Br 0.66666666666667 0.50000000000000 0.83510352428086 79.904 > 5 88 Br 0.00000000000000 0.83333333333333 0.83510352428086 79.904 > 5 89 Br 0.33333333333333 0.83333333333333 0.83510352428086 79.904 > 5 90 Br 0.66666666666667 0.83333333333333 0.83510352428086 79.904 > 5 91 Br 0.16666666666667 0.00000000000000 0.16489647571914 79.904 > 6 92 Br 0.50000000000000 0.00000000000000 0.16489647571914 79.904 > 6 93 Br 0.83333333333333 0.00000000000000 0.16489647571914 79.904 > 6 94 Br 0.16666666666667 0.33333333333333 0.16489647571914 79.904 > 6 95 Br 0.50000000000000 0.33333333333333 0.16489647571914 79.904 > 6 96 Br 0.83333333333333 0.33333333333333 0.16489647571914 79.904 > 6 97 Br 0.16666666666667 0.66666666666667 0.16489647571914 79.904 > 6 98 Br 0.50000000000000 0.66666666666667 0.16489647571914 79.904 > 6 99 Br 0.83333333333333 0.66666666666667 0.16489647571914 79.904 > 6 100 Br 0.16666666666667 0.00000000000000 0.66489647571914 79.904 > 6 101 Br 0.50000000000000 0.00000000000000 0.66489647571914 79.904 > 6 102 Br 0.83333333333333 0.00000000000000 0.66489647571914 79.904 > 6 103 Br 0.16666666666667 0.33333333333333 0.66489647571914 79.904 > 6 104 Br 0.50000000000000 0.33333333333333 0.66489647571914 79.904 > 6 105 Br 0.83333333333333 0.33333333333333 0.66489647571914 79.904 > 6 106 Br 0.16666666666667 0.66666666666667 0.66489647571914 79.904 > 6 107 Br 0.50000000000000 0.66666666666667 0.66489647571914 79.904 > 6 108 Br 0.83333333333333 0.66666666666667 0.66489647571914 79.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2320194 0.0000000 0.0000000 0.0000000 4.2320194 0.0000000 0.0000000 0.0000000 4.1565195 -------------------------- Born effective charges -------------------------- 1 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 2 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 3 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 4 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 5 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 6 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 ---------------------------------------------------------------------------- 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: 0.100 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:50:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:37]------------------------- Compiled with OpenMP support (max 48 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 3.806644990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806644990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.750820180000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Ca 0.00000000000000 0.50000000000000 0.16422597430101 40.078 4 Ca 0.50000000000000 0.00000000000000 0.83577402569899 40.078 5 Br 0.00000000000000 0.50000000000000 0.67020704856171 79.904 6 Br 0.50000000000000 0.00000000000000 0.32979295143829 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.419934970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.419934970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.501640360000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Ca 0.00000000000000 0.16666666666667 0.08211298715050 40.078 > 37 38 Ca 0.33333333333333 0.16666666666667 0.08211298715050 40.078 > 37 39 Ca 0.66666666666667 0.16666666666667 0.08211298715050 40.078 > 37 40 Ca 0.00000000000000 0.50000000000000 0.08211298715050 40.078 > 37 41 Ca 0.33333333333333 0.50000000000000 0.08211298715050 40.078 > 37 42 Ca 0.66666666666667 0.50000000000000 0.08211298715050 40.078 > 37 43 Ca 0.00000000000000 0.83333333333333 0.08211298715050 40.078 > 37 44 Ca 0.33333333333333 0.83333333333333 0.08211298715050 40.078 > 37 45 Ca 0.66666666666667 0.83333333333333 0.08211298715050 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.58211298715050 40.078 > 37 47 Ca 0.33333333333333 0.16666666666667 0.58211298715050 40.078 > 37 48 Ca 0.66666666666667 0.16666666666667 0.58211298715050 40.078 > 37 49 Ca 0.00000000000000 0.50000000000000 0.58211298715050 40.078 > 37 50 Ca 0.33333333333333 0.50000000000000 0.58211298715050 40.078 > 37 51 Ca 0.66666666666667 0.50000000000000 0.58211298715050 40.078 > 37 52 Ca 0.00000000000000 0.83333333333333 0.58211298715050 40.078 > 37 53 Ca 0.33333333333333 0.83333333333333 0.58211298715050 40.078 > 37 54 Ca 0.66666666666667 0.83333333333333 0.58211298715050 40.078 > 37 55 Ca 0.16666666666667 0.00000000000000 0.41788701284950 40.078 > 55 56 Ca 0.50000000000000 0.00000000000000 0.41788701284950 40.078 > 55 57 Ca 0.83333333333333 0.00000000000000 0.41788701284950 40.078 > 55 58 Ca 0.16666666666667 0.33333333333333 0.41788701284950 40.078 > 55 59 Ca 0.50000000000000 0.33333333333333 0.41788701284950 40.078 > 55 60 Ca 0.83333333333333 0.33333333333333 0.41788701284950 40.078 > 55 61 Ca 0.16666666666667 0.66666666666667 0.41788701284950 40.078 > 55 62 Ca 0.50000000000000 0.66666666666667 0.41788701284950 40.078 > 55 63 Ca 0.83333333333333 0.66666666666667 0.41788701284950 40.078 > 55 64 Ca 0.16666666666667 0.00000000000000 0.91788701284950 40.078 > 55 65 Ca 0.50000000000000 0.00000000000000 0.91788701284950 40.078 > 55 66 Ca 0.83333333333333 0.00000000000000 0.91788701284950 40.078 > 55 67 Ca 0.16666666666667 0.33333333333333 0.91788701284950 40.078 > 55 68 Ca 0.50000000000000 0.33333333333333 0.91788701284950 40.078 > 55 69 Ca 0.83333333333333 0.33333333333333 0.91788701284950 40.078 > 55 70 Ca 0.16666666666667 0.66666666666667 0.91788701284950 40.078 > 55 71 Ca 0.50000000000000 0.66666666666667 0.91788701284950 40.078 > 55 72 Ca 0.83333333333333 0.66666666666667 0.91788701284950 40.078 > 55 73 Br 0.00000000000000 0.16666666666667 0.33510352428086 79.904 > 73 74 Br 0.33333333333333 0.16666666666667 0.33510352428086 79.904 > 73 75 Br 0.66666666666667 0.16666666666667 0.33510352428086 79.904 > 73 76 Br 0.00000000000000 0.50000000000000 0.33510352428086 79.904 > 73 77 Br 0.33333333333333 0.50000000000000 0.33510352428086 79.904 > 73 78 Br 0.66666666666667 0.50000000000000 0.33510352428086 79.904 > 73 79 Br 0.00000000000000 0.83333333333333 0.33510352428086 79.904 > 73 80 Br 0.33333333333333 0.83333333333333 0.33510352428086 79.904 > 73 81 Br 0.66666666666667 0.83333333333333 0.33510352428086 79.904 > 73 82 Br 0.00000000000000 0.16666666666667 0.83510352428086 79.904 > 73 83 Br 0.33333333333333 0.16666666666667 0.83510352428086 79.904 > 73 84 Br 0.66666666666667 0.16666666666667 0.83510352428086 79.904 > 73 85 Br 0.00000000000000 0.50000000000000 0.83510352428086 79.904 > 73 86 Br 0.33333333333333 0.50000000000000 0.83510352428086 79.904 > 73 87 Br 0.66666666666667 0.50000000000000 0.83510352428086 79.904 > 73 88 Br 0.00000000000000 0.83333333333333 0.83510352428086 79.904 > 73 89 Br 0.33333333333333 0.83333333333333 0.83510352428086 79.904 > 73 90 Br 0.66666666666667 0.83333333333333 0.83510352428086 79.904 > 73 91 Br 0.16666666666667 0.00000000000000 0.16489647571914 79.904 > 91 92 Br 0.50000000000000 0.00000000000000 0.16489647571914 79.904 > 91 93 Br 0.83333333333333 0.00000000000000 0.16489647571914 79.904 > 91 94 Br 0.16666666666667 0.33333333333333 0.16489647571914 79.904 > 91 95 Br 0.50000000000000 0.33333333333333 0.16489647571914 79.904 > 91 96 Br 0.83333333333333 0.33333333333333 0.16489647571914 79.904 > 91 97 Br 0.16666666666667 0.66666666666667 0.16489647571914 79.904 > 91 98 Br 0.50000000000000 0.66666666666667 0.16489647571914 79.904 > 91 99 Br 0.83333333333333 0.66666666666667 0.16489647571914 79.904 > 91 100 Br 0.16666666666667 0.00000000000000 0.66489647571914 79.904 > 91 101 Br 0.50000000000000 0.00000000000000 0.66489647571914 79.904 > 91 102 Br 0.83333333333333 0.00000000000000 0.66489647571914 79.904 > 91 103 Br 0.16666666666667 0.33333333333333 0.66489647571914 79.904 > 91 104 Br 0.50000000000000 0.33333333333333 0.66489647571914 79.904 > 91 105 Br 0.83333333333333 0.33333333333333 0.66489647571914 79.904 > 91 106 Br 0.16666666666667 0.66666666666667 0.66489647571914 79.904 > 91 107 Br 0.50000000000000 0.66666666666667 0.66489647571914 79.904 > 91 108 Br 0.83333333333333 0.66666666666667 0.66489647571914 79.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2320194 0.0000000 0.0000000 0.0000000 4.2320194 0.0000000 0.0000000 0.0000000 4.1565195 -------------------------- Born effective charges -------------------------- 1 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 2 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 3 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 4 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 5 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 6 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:41]------------------------- Compiled with OpenMP support (max 48 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 3.806644990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.806644990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.750820180000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Ca 0.00000000000000 0.50000000000000 0.16422597430101 40.078 4 Ca 0.50000000000000 0.00000000000000 0.83577402569899 40.078 5 Br 0.00000000000000 0.50000000000000 0.67020704856171 79.904 6 Br 0.50000000000000 0.00000000000000 0.32979295143829 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.419934970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.419934970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.501640360000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Ca 0.00000000000000 0.16666666666667 0.08211298715050 40.078 > 37 38 Ca 0.33333333333333 0.16666666666667 0.08211298715050 40.078 > 37 39 Ca 0.66666666666667 0.16666666666667 0.08211298715050 40.078 > 37 40 Ca 0.00000000000000 0.50000000000000 0.08211298715050 40.078 > 37 41 Ca 0.33333333333333 0.50000000000000 0.08211298715050 40.078 > 37 42 Ca 0.66666666666667 0.50000000000000 0.08211298715050 40.078 > 37 43 Ca 0.00000000000000 0.83333333333333 0.08211298715050 40.078 > 37 44 Ca 0.33333333333333 0.83333333333333 0.08211298715050 40.078 > 37 45 Ca 0.66666666666667 0.83333333333333 0.08211298715050 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.58211298715050 40.078 > 37 47 Ca 0.33333333333333 0.16666666666667 0.58211298715050 40.078 > 37 48 Ca 0.66666666666667 0.16666666666667 0.58211298715050 40.078 > 37 49 Ca 0.00000000000000 0.50000000000000 0.58211298715050 40.078 > 37 50 Ca 0.33333333333333 0.50000000000000 0.58211298715050 40.078 > 37 51 Ca 0.66666666666667 0.50000000000000 0.58211298715050 40.078 > 37 52 Ca 0.00000000000000 0.83333333333333 0.58211298715050 40.078 > 37 53 Ca 0.33333333333333 0.83333333333333 0.58211298715050 40.078 > 37 54 Ca 0.66666666666667 0.83333333333333 0.58211298715050 40.078 > 37 55 Ca 0.16666666666667 0.00000000000000 0.41788701284950 40.078 > 55 56 Ca 0.50000000000000 0.00000000000000 0.41788701284950 40.078 > 55 57 Ca 0.83333333333333 0.00000000000000 0.41788701284950 40.078 > 55 58 Ca 0.16666666666667 0.33333333333333 0.41788701284950 40.078 > 55 59 Ca 0.50000000000000 0.33333333333333 0.41788701284950 40.078 > 55 60 Ca 0.83333333333333 0.33333333333333 0.41788701284950 40.078 > 55 61 Ca 0.16666666666667 0.66666666666667 0.41788701284950 40.078 > 55 62 Ca 0.50000000000000 0.66666666666667 0.41788701284950 40.078 > 55 63 Ca 0.83333333333333 0.66666666666667 0.41788701284950 40.078 > 55 64 Ca 0.16666666666667 0.00000000000000 0.91788701284950 40.078 > 55 65 Ca 0.50000000000000 0.00000000000000 0.91788701284950 40.078 > 55 66 Ca 0.83333333333333 0.00000000000000 0.91788701284950 40.078 > 55 67 Ca 0.16666666666667 0.33333333333333 0.91788701284950 40.078 > 55 68 Ca 0.50000000000000 0.33333333333333 0.91788701284950 40.078 > 55 69 Ca 0.83333333333333 0.33333333333333 0.91788701284950 40.078 > 55 70 Ca 0.16666666666667 0.66666666666667 0.91788701284950 40.078 > 55 71 Ca 0.50000000000000 0.66666666666667 0.91788701284950 40.078 > 55 72 Ca 0.83333333333333 0.66666666666667 0.91788701284950 40.078 > 55 73 Br 0.00000000000000 0.16666666666667 0.33510352428086 79.904 > 73 74 Br 0.33333333333333 0.16666666666667 0.33510352428086 79.904 > 73 75 Br 0.66666666666667 0.16666666666667 0.33510352428086 79.904 > 73 76 Br 0.00000000000000 0.50000000000000 0.33510352428086 79.904 > 73 77 Br 0.33333333333333 0.50000000000000 0.33510352428086 79.904 > 73 78 Br 0.66666666666667 0.50000000000000 0.33510352428086 79.904 > 73 79 Br 0.00000000000000 0.83333333333333 0.33510352428086 79.904 > 73 80 Br 0.33333333333333 0.83333333333333 0.33510352428086 79.904 > 73 81 Br 0.66666666666667 0.83333333333333 0.33510352428086 79.904 > 73 82 Br 0.00000000000000 0.16666666666667 0.83510352428086 79.904 > 73 83 Br 0.33333333333333 0.16666666666667 0.83510352428086 79.904 > 73 84 Br 0.66666666666667 0.16666666666667 0.83510352428086 79.904 > 73 85 Br 0.00000000000000 0.50000000000000 0.83510352428086 79.904 > 73 86 Br 0.33333333333333 0.50000000000000 0.83510352428086 79.904 > 73 87 Br 0.66666666666667 0.50000000000000 0.83510352428086 79.904 > 73 88 Br 0.00000000000000 0.83333333333333 0.83510352428086 79.904 > 73 89 Br 0.33333333333333 0.83333333333333 0.83510352428086 79.904 > 73 90 Br 0.66666666666667 0.83333333333333 0.83510352428086 79.904 > 73 91 Br 0.16666666666667 0.00000000000000 0.16489647571914 79.904 > 91 92 Br 0.50000000000000 0.00000000000000 0.16489647571914 79.904 > 91 93 Br 0.83333333333333 0.00000000000000 0.16489647571914 79.904 > 91 94 Br 0.16666666666667 0.33333333333333 0.16489647571914 79.904 > 91 95 Br 0.50000000000000 0.33333333333333 0.16489647571914 79.904 > 91 96 Br 0.83333333333333 0.33333333333333 0.16489647571914 79.904 > 91 97 Br 0.16666666666667 0.66666666666667 0.16489647571914 79.904 > 91 98 Br 0.50000000000000 0.66666666666667 0.16489647571914 79.904 > 91 99 Br 0.83333333333333 0.66666666666667 0.16489647571914 79.904 > 91 100 Br 0.16666666666667 0.00000000000000 0.66489647571914 79.904 > 91 101 Br 0.50000000000000 0.00000000000000 0.66489647571914 79.904 > 91 102 Br 0.83333333333333 0.00000000000000 0.66489647571914 79.904 > 91 103 Br 0.16666666666667 0.33333333333333 0.66489647571914 79.904 > 91 104 Br 0.50000000000000 0.33333333333333 0.66489647571914 79.904 > 91 105 Br 0.83333333333333 0.33333333333333 0.66489647571914 79.904 > 91 106 Br 0.16666666666667 0.66666666666667 0.66489647571914 79.904 > 91 107 Br 0.50000000000000 0.66666666666667 0.66489647571914 79.904 > 91 108 Br 0.83333333333333 0.66666666666667 0.66489647571914 79.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2320194 0.0000000 0.0000000 0.0000000 4.2320194 0.0000000 0.0000000 0.0000000 4.1565195 -------------------------- Born effective charges -------------------------- 1 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 2 H -0.9241096 0.0000000 0.0000000 0.0000000 -0.9241096 0.0000000 0.0000000 0.0000000 -0.8786908 3 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 4 Ca 2.2834366 0.0000000 0.0000000 0.0000000 2.2834366 0.0000000 0.0000000 0.0000000 1.9576291 5 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 6 Br -1.3593271 0.0000000 0.0000000 0.0000000 -1.3593271 0.0000000 0.0000000 0.0000000 -1.0789383 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] 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: 0.86, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 112 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 2.504 ( 0.000 0.000 -0.000) 0.000 2.504 ( -0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 -0.000 0.000) 0.000 4.374 ( -0.000 0.000 -0.000) 0.000 4.374 ( -0.000 -0.000 -0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 -0.000) 0.000 6.659 ( -0.000 0.000 0.000) 0.000 25.375 ( 0.000 0.000 0.000) 0.000 25.375 ( -0.000 0.000 -0.000) 0.000 27.641 ( 0.000 0.000 0.000) 0.000 28.828 ( -0.000 0.000 0.000) 0.000 28.828 ( 0.000 0.000 0.000) 0.000 30.448 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 24.755 0.000 0.000) 24.755 0.584 ( 28.494 0.000 0.000) 28.494 1.000 ( 47.968 0.000 0.000) 47.968 2.521 ( 1.656 0.000 0.000) 1.656 2.533 ( 2.306 0.000 0.000) 2.306 2.824 ( -4.680 0.000 0.000) 4.680 3.952 ( 0.393 0.000 0.000) 0.393 4.381 ( 0.714 0.000 0.000) 0.714 5.594 ( -2.492 0.000 0.000) 2.492 5.624 ( 6.946 0.000 0.000) 6.946 5.770 ( 14.276 0.000 0.000) 14.276 6.607 ( -4.672 0.000 0.000) 4.672 25.433 ( 5.704 0.000 0.000) 5.704 27.636 ( -0.405 0.000 0.000) 0.405 28.643 ( 3.336 0.000 0.000) 3.336 28.786 ( -4.234 0.000 0.000) 4.234 28.824 ( -0.570 0.000 0.000) 0.570 30.347 ( -9.662 0.000 0.000) 9.662 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 27.601 0.000 0.000) 27.601 1.143 ( 26.631 0.000 0.000) 26.631 1.909 ( 41.310 0.000 0.000) 41.310 2.568 ( 0.447 0.000 0.000) 0.447 2.569 ( 2.954 0.000 0.000) 2.954 2.698 ( -7.408 0.000 0.000) 7.408 3.988 ( 3.495 0.000 0.000) 3.495 4.403 ( 1.418 0.000 0.000) 1.418 5.519 ( -4.860 0.000 0.000) 4.860 5.776 ( 5.624 0.000 0.000) 5.624 6.153 ( 22.375 0.000 0.000) 22.375 6.516 ( -2.090 0.000 0.000) 2.090 25.602 ( 10.944 0.000 0.000) 10.944 27.629 ( -0.190 0.000 0.000) 0.190 28.658 ( -8.329 0.000 0.000) 8.329 28.729 ( 4.782 0.000 0.000) 4.782 28.796 ( -2.518 0.000 0.000) 2.518 30.084 ( -15.465 0.000 0.000) 15.465 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 28.840 0.000 0.000) 28.840 1.652 ( 23.529 0.000 0.000) 23.529 2.534 ( -6.640 0.000 0.000) 6.640 2.538 ( -3.329 0.000 0.000) 3.329 2.636 ( 3.535 0.000 0.000) 3.535 2.654 ( 30.073 0.000 0.000) 30.073 4.095 ( 6.866 0.000 0.000) 6.866 4.439 ( 2.232 0.000 0.000) 2.232 5.399 ( -6.945 0.000 0.000) 6.945 5.740 ( -9.660 0.000 0.000) 9.660 6.624 ( 12.955 0.000 0.000) 12.955 6.628 ( 23.649 0.000 0.000) 23.649 25.869 ( 15.311 0.000 0.000) 15.311 27.634 ( 0.820 0.000 0.000) 0.820 28.451 ( -12.137 0.000 0.000) 12.137 28.707 ( -6.627 0.000 0.000) 6.627 28.824 ( 4.378 0.000 0.000) 4.378 29.762 ( -15.398 0.000 0.000) 15.398 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 19.173 0.000 0.000) 19.173 2.153 ( 26.600 0.000 0.000) 26.600 2.385 ( -6.832 0.000 0.000) 6.832 2.451 ( -3.989 0.000 0.000) 3.989 2.704 ( 3.041 0.000 0.000) 3.041 3.170 ( 19.812 0.000 0.000) 19.812 4.250 ( 8.075 0.000 0.000) 8.075 4.495 ( 3.430 0.000 0.000) 3.430 5.242 ( -8.523 0.000 0.000) 8.523 5.453 ( -17.064 0.000 0.000) 17.064 6.958 ( 18.100 0.000 0.000) 18.100 7.074 ( 19.723 0.000 0.000) 19.723 26.213 ( 18.500 0.000 0.000) 18.500 27.667 ( 2.549 0.000 0.000) 2.549 28.171 ( -15.492 0.000 0.000) 15.492 28.525 ( -11.116 0.000 0.000) 11.116 28.903 ( 3.536 0.000 0.000) 3.536 29.489 ( -11.387 0.000 0.000) 11.387 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -4.353 0.000 0.000) 4.353 2.310 ( -4.497 0.000 0.000) 4.497 2.419 ( 13.695 0.000 0.000) 13.695 2.726 ( 24.644 0.000 0.000) 24.644 2.749 ( 1.110 0.000 0.000) 1.110 3.444 ( 7.100 0.000 0.000) 7.100 4.411 ( 7.820 0.000 0.000) 7.820 4.582 ( 5.230 0.000 0.000) 5.230 5.060 ( -9.280 0.000 0.000) 9.280 5.097 ( -17.286 0.000 0.000) 17.286 7.299 ( 14.598 0.000 0.000) 14.598 7.402 ( 12.317 0.000 0.000) 12.317 26.608 ( 20.345 0.000 0.000) 20.345 27.741 ( 4.851 0.000 0.000) 4.851 27.829 ( -18.201 0.000 0.000) 18.201 28.281 ( -12.308 0.000 0.000) 12.308 28.972 ( 3.496 0.000 0.000) 3.496 29.296 ( -7.972 0.000 0.000) 7.972 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -0.930 0.000 0.000) 0.930 2.233 ( -2.594 0.000 0.000) 2.594 2.636 ( 7.756 0.000 0.000) 7.756 2.738 ( -2.532 0.000 0.000) 2.532 3.176 ( 18.822 0.000 0.000) 18.822 3.446 ( -7.011 0.000 0.000) 7.011 4.573 ( 8.658 0.000 0.000) 8.658 4.709 ( 7.334 0.000 0.000) 7.334 4.786 ( -12.943 0.000 0.000) 12.943 4.875 ( -8.891 0.000 0.000) 8.891 7.519 ( 6.713 0.000 0.000) 6.713 7.558 ( 2.954 0.000 0.000) 2.954 27.026 ( 20.828 0.000 0.000) 20.828 27.441 ( -20.052 0.000 0.000) 20.052 27.866 ( 7.580 0.000 0.000) 7.580 28.048 ( -10.429 0.000 0.000) 10.429 29.052 ( 4.478 0.000 0.000) 4.478 29.157 ( -5.990 0.000 0.000) 5.990 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 17.875 17.875 0.000) 25.279 0.854 ( 20.392 20.392 0.000) 28.838 1.372 ( 31.917 31.917 0.000) 45.138 2.502 ( -0.108 -0.108 0.000) 0.153 2.604 ( 4.691 4.691 0.000) 6.635 2.779 ( -4.316 -4.316 0.000) 6.104 3.947 ( -0.092 -0.092 0.000) 0.130 4.460 ( 4.116 4.116 0.000) 5.820 5.641 ( 3.507 3.507 0.000) 4.960 5.722 ( 4.974 4.974 0.000) 7.034 5.763 ( 6.316 6.316 0.000) 8.931 6.563 ( -3.900 -3.900 0.000) 5.515 25.343 ( -1.462 -1.462 0.000) 2.068 27.636 ( -0.285 -0.285 0.000) 0.404 28.670 ( -7.841 -7.841 0.000) 11.089 28.798 ( 8.921 8.921 0.000) 12.616 28.887 ( 2.526 2.526 0.000) 3.572 30.254 ( -8.764 -8.764 0.000) 12.394 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 24.917 11.316 0.000) 27.366 1.299 ( 22.741 13.631 0.000) 26.514 2.085 ( 35.536 16.507 0.000) 39.183 2.510 ( 0.518 -1.393 0.000) 1.486 2.662 ( -6.862 -3.420 0.000) 7.667 2.695 ( 3.771 7.584 0.000) 8.470 3.970 ( 2.759 -1.405 0.000) 3.096 4.515 ( 1.832 9.109 0.000) 9.292 5.660 ( -5.152 13.285 0.000) 14.249 5.736 ( 3.326 -3.268 0.000) 4.663 6.120 ( 21.916 -3.232 0.000) 22.154 6.496 ( -0.617 -1.491 0.000) 1.613 25.423 ( 8.417 -12.152 0.000) 14.782 27.628 ( -0.343 -0.315 0.000) 0.466 28.482 ( -10.810 -12.467 0.000) 16.501 28.902 ( -1.448 5.219 0.000) 5.416 28.948 ( 6.303 16.798 0.000) 17.942 30.021 ( -13.387 -5.782 0.000) 14.582 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 27.185 7.466 0.000) 28.192 1.750 ( 21.425 8.998 0.000) 23.238 2.506 ( -1.276 -1.215 0.000) 1.763 2.513 ( -7.208 -2.135 0.000) 7.518 2.744 ( 28.391 8.766 0.000) 29.714 2.752 ( 2.083 9.028 0.000) 9.265 4.064 ( 6.380 -2.740 0.000) 6.944 4.549 ( 1.817 9.946 0.000) 10.111 5.532 ( -7.363 12.566 0.000) 14.564 5.677 ( -9.520 -5.976 0.000) 11.241 6.587 ( 23.273 -4.053 0.000) 23.623 6.618 ( 12.560 -0.410 0.000) 12.567 25.655 ( 14.094 -17.122 0.000) 22.177 27.628 ( 0.496 -0.721 0.000) 0.876 28.233 ( -13.749 -16.251 0.000) 21.287 28.811 ( -7.939 4.569 0.000) 9.160 29.060 ( 4.838 19.730 0.000) 20.315 29.758 ( -11.655 0.125 0.000) 11.656 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 17.989 6.138 0.000) 19.007 2.197 ( 24.914 4.456 0.000) 25.310 2.374 ( -6.164 -0.954 0.000) 6.237 2.457 ( -2.535 0.763 0.000) 2.647 2.792 ( 2.065 8.001 0.000) 8.263 3.218 ( 18.088 4.602 0.000) 18.664 4.213 ( 7.953 -3.349 0.000) 8.629 4.597 ( 3.086 9.453 0.000) 9.944 5.366 ( -8.940 11.681 0.000) 14.710 5.403 ( -16.248 -4.853 0.000) 16.957 6.937 ( 17.234 -1.999 0.000) 17.349 7.026 ( 19.453 -4.669 0.000) 20.005 25.980 ( 17.784 -19.634 0.000) 26.491 27.653 ( 2.159 -1.360 0.000) 2.551 27.928 ( -16.310 -18.996 0.000) 25.037 28.587 ( -13.554 1.440 0.000) 13.630 29.145 ( 3.627 20.698 0.000) 21.014 29.568 ( -7.238 7.693 0.000) 10.563 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -3.661 0.382 0.000) 3.680 2.335 ( -4.203 2.470 0.000) 4.875 2.467 ( 13.078 4.523 0.000) 13.838 2.703 ( 15.724 0.389 0.000) 15.729 2.858 ( 8.320 7.854 0.000) 11.441 3.464 ( 6.032 1.926 0.000) 6.332 4.375 ( 7.968 -3.273 0.000) 8.614 4.680 ( 5.303 9.231 0.000) 10.646 5.062 ( -16.636 -3.335 0.000) 16.967 5.177 ( -9.628 10.848 0.000) 14.504 7.261 ( 13.937 -3.577 0.000) 14.389 7.350 ( 12.193 -5.044 0.000) 13.196 26.364 ( 19.934 -20.980 0.000) 28.940 27.577 ( -18.401 -20.706 0.000) 27.701 27.720 ( 4.596 -2.005 0.000) 5.014 28.299 ( -14.147 -0.909 0.000) 14.177 29.212 ( 3.189 20.669 0.000) 20.913 29.449 ( -5.002 13.562 0.000) 14.455 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -0.348 1.653 0.000) 1.689 2.258 ( -2.850 2.491 0.000) 3.785 2.675 ( 7.485 3.716 0.000) 8.356 2.772 ( -2.139 3.209 0.000) 3.856 3.199 ( 17.369 2.320 0.000) 17.523 3.454 ( -6.957 0.893 0.000) 7.014 4.542 ( 8.947 -2.749 0.000) 9.360 4.756 ( -12.145 -1.765 0.000) 12.272 4.815 ( 6.899 8.828 0.000) 11.204 4.985 ( -9.192 10.128 0.000) 13.677 7.471 ( 6.347 -4.616 0.000) 7.848 7.506 ( 3.042 -5.073 0.000) 5.916 26.776 ( 20.623 -21.563 0.000) 29.838 27.188 ( -19.981 -21.500 0.000) 29.351 27.844 ( 7.771 -2.333 0.000) 8.114 28.037 ( -11.374 -2.040 0.000) 11.556 29.279 ( 3.533 19.635 0.000) 19.950 29.357 ( -4.163 17.363 0.000) 17.856 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 19.369 19.369 0.000) 27.391 1.624 ( 17.472 17.472 0.000) 24.709 2.500 ( 0.102 0.102 0.000) 0.145 2.511 ( 23.350 23.350 0.000) 33.022 2.571 ( -4.906 -4.906 0.000) 6.938 2.849 ( 6.955 6.955 0.000) 9.836 3.954 ( 0.440 0.440 0.000) 0.622 4.689 ( 6.925 6.925 0.000) 9.794 5.659 ( -4.763 -4.763 0.000) 6.736 6.000 ( 8.408 8.408 0.000) 11.890 6.041 ( 6.368 6.368 0.000) 9.006 6.492 ( 2.319 2.319 0.000) 3.279 25.270 ( -1.940 -1.940 0.000) 2.744 27.616 ( -0.707 -0.707 0.000) 1.001 28.199 ( -15.313 -15.313 0.000) 21.656 28.942 ( -2.029 -2.029 0.000) 2.869 29.263 ( 13.152 13.152 0.000) 18.600 29.885 ( -6.469 -6.469 0.000) 9.149 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 22.877 13.888 0.000) 26.762 1.981 ( 17.434 13.068 0.000) 21.788 2.454 ( -5.641 -3.423 0.000) 6.598 2.501 ( -0.238 0.558 0.000) 0.607 2.955 ( 3.306 10.241 0.000) 10.761 2.984 ( 21.478 14.101 0.000) 25.693 4.004 ( 4.604 -2.649 0.000) 5.311 4.786 ( 3.120 12.072 0.000) 12.469 5.514 ( -9.945 -9.714 0.000) 13.902 5.869 ( -8.688 19.570 0.000) 21.412 6.469 ( 22.388 -7.422 0.000) 23.586 6.624 ( 10.682 1.596 0.000) 10.800 25.337 ( 7.883 -12.101 0.000) 14.442 27.605 ( -0.202 -1.397 0.000) 1.412 27.867 ( -17.461 -19.498 0.000) 26.173 28.805 ( -11.246 -5.485 0.000) 12.512 29.475 ( 8.142 19.169 0.000) 20.827 29.794 ( -2.337 3.811 0.000) 4.470 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 14.843 9.313 0.000) 17.523 2.335 ( 20.817 9.036 0.000) 22.694 2.353 ( -3.756 -0.812 0.000) 3.843 2.485 ( -0.515 1.983 0.000) 2.049 2.995 ( 1.297 11.312 0.000) 11.386 3.345 ( 13.650 7.552 0.000) 15.600 4.131 ( 7.506 -4.416 0.000) 8.708 4.839 ( 2.774 13.404 0.000) 13.688 5.267 ( -13.943 -8.202 0.000) 16.177 5.675 ( -10.315 17.719 0.000) 20.502 6.890 ( 14.464 -2.172 0.000) 14.626 6.892 ( 18.821 -8.242 0.000) 20.547 25.565 ( 14.209 -18.955 0.000) 23.689 27.497 ( -19.025 -22.810 0.000) 29.702 27.615 ( 1.274 -2.369 0.000) 2.690 28.525 ( -15.381 -7.090 0.000) 16.936 29.603 ( 4.834 22.388 0.000) 22.904 29.775 ( -0.142 11.854 0.000) 11.855 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -1.737 1.393 0.000) 2.227 2.407 ( -3.581 4.443 0.000) 5.707 2.590 ( 11.578 7.253 0.000) 13.662 2.747 ( 14.171 3.886 0.000) 14.695 3.046 ( 5.712 10.344 0.000) 11.817 3.520 ( 3.476 3.465 0.000) 4.908 4.294 ( 8.429 -4.504 0.000) 9.556 4.908 ( 1.961 8.662 0.000) 8.881 4.983 ( -11.253 -0.586 0.000) 11.268 5.459 ( -10.810 16.030 0.000) 19.335 7.166 ( 11.910 -5.474 0.000) 13.107 7.207 ( 11.947 -8.723 0.000) 14.793 25.894 ( 18.023 -23.123 0.000) 29.317 27.102 ( -20.035 -25.008 0.000) 32.044 27.664 ( 3.747 -3.484 0.000) 5.116 28.217 ( -14.467 -6.696 0.000) 15.942 29.680 ( 2.924 23.436 0.000) 23.618 29.772 ( -0.331 17.087 0.000) 17.090 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 1.167 3.555 0.000) 3.742 2.332 ( -3.377 4.736 0.000) 5.816 2.776 ( 6.758 5.984 0.000) 9.027 2.858 ( -0.957 5.053 0.000) 5.143 3.271 ( 13.413 4.733 0.000) 14.223 3.485 ( -6.685 2.155 0.000) 7.024 4.473 ( 9.597 -3.851 0.000) 10.341 4.692 ( -12.239 -3.991 0.000) 12.873 5.061 ( 8.075 14.138 0.000) 16.282 5.246 ( -10.077 14.769 0.000) 17.879 7.344 ( 5.210 -7.598 0.000) 9.212 7.364 ( 3.385 -8.604 0.000) 9.246 26.281 ( 19.965 -25.321 0.000) 32.245 26.691 ( -20.472 -25.899 0.000) 33.013 27.772 ( 7.160 -4.608 0.000) 8.514 27.957 ( -11.101 -5.699 0.000) 12.479 29.728 ( 1.891 22.776 0.000) 22.854 29.758 ( -1.117 20.629 0.000) 20.659 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 17.385 17.385 0.000) 24.585 2.254 ( 13.635 13.635 0.000) 19.283 2.386 ( -3.081 -3.081 0.000) 4.357 2.519 ( 0.932 0.932 0.000) 1.318 3.133 ( 6.789 6.789 0.000) 9.601 3.274 ( 13.628 13.628 0.000) 19.273 3.981 ( 0.884 0.884 0.000) 1.250 4.993 ( 7.820 7.820 0.000) 11.058 5.301 ( -11.009 -11.009 0.000) 15.568 6.212 ( 1.621 1.621 0.000) 2.293 6.364 ( 9.056 9.056 0.000) 12.807 6.701 ( 6.203 6.203 0.000) 8.772 25.201 ( -1.353 -1.353 0.000) 1.914 27.456 ( -20.943 -20.943 0.000) 29.618 27.577 ( -1.208 -1.208 0.000) 1.709 28.612 ( -12.650 -12.650 0.000) 17.890 29.800 ( 12.850 12.850 0.000) 18.173 29.899 ( 5.970 5.970 0.000) 8.444 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -1.399 -0.006 0.000) 1.399 2.520 ( 12.386 10.328 0.000) 16.127 2.527 ( 0.556 3.698 0.000) 3.740 2.556 ( 16.397 10.701 0.000) 19.580 3.220 ( 2.147 10.216 0.000) 10.439 3.501 ( 8.293 7.361 0.000) 11.088 4.051 ( 5.903 -2.979 0.000) 6.612 5.049 ( -8.236 -2.679 0.000) 8.660 5.133 ( 1.108 4.561 0.000) 4.693 6.027 ( -11.966 15.194 0.000) 19.340 6.719 ( 17.731 -7.580 0.000) 19.284 6.867 ( 9.677 0.320 0.000) 9.682 25.268 ( 7.516 -9.936 0.000) 12.459 27.027 ( -21.362 -23.356 0.000) 31.651 27.564 ( 0.030 -2.500 0.000) 2.500 28.330 ( -14.489 -11.496 0.000) 18.495 30.001 ( 7.391 16.549 0.000) 18.124 30.016 ( 5.234 11.432 0.000) 12.573 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 0.947 3.044 0.000) 3.188 2.504 ( -2.230 4.916 0.000) 5.398 2.745 ( 9.711 7.860 0.000) 12.493 2.855 ( 11.266 6.544 0.000) 13.028 3.259 ( 3.152 10.354 0.000) 10.823 3.593 ( 0.709 3.494 0.000) 3.565 4.203 ( 8.680 -4.219 0.000) 9.651 4.832 ( -11.307 -6.453 0.000) 13.019 5.209 ( 5.077 12.528 0.000) 13.518 5.778 ( -12.330 14.224 0.000) 18.824 7.020 ( 11.672 -8.947 0.000) 14.707 7.060 ( 8.553 -4.484 0.000) 9.657 25.486 ( 13.657 -16.535 0.000) 21.446 26.598 ( -20.977 -24.316 0.000) 32.114 27.586 ( 2.375 -3.999 0.000) 4.651 28.049 ( -12.909 -9.498 0.000) 16.027 30.103 ( 3.353 15.165 0.000) 15.532 30.110 ( 3.581 18.531 0.000) 18.874 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 2.956 5.346 0.000) 6.109 2.443 ( -3.533 6.064 0.000) 7.018 2.904 ( 5.776 6.384 0.000) 8.610 2.967 ( 0.193 5.532 0.000) 5.535 3.383 ( 8.358 6.098 0.000) 10.346 3.537 ( -5.836 2.846 0.000) 6.492 4.392 ( 10.014 -3.980 0.000) 10.776 4.605 ( -10.979 -4.441 0.000) 11.843 5.344 ( 8.302 12.911 0.000) 15.350 5.540 ( -10.975 13.264 0.000) 17.216 7.180 ( 4.039 -8.878 0.000) 9.754 7.185 ( 3.328 -7.482 0.000) 8.189 25.805 ( 17.558 -21.044 0.000) 27.406 26.185 ( -19.816 -23.596 0.000) 30.813 27.666 ( 5.708 -5.652 0.000) 8.033 27.820 ( -9.542 -7.479 0.000) 12.124 30.150 ( 1.257 17.640 0.000) 17.684 30.154 ( 0.919 18.828 0.000) 18.851 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 1.845 1.845 0.000) 2.610 2.577 ( 1.884 1.884 0.000) 2.665 2.723 ( 9.528 9.528 0.000) 13.475 2.796 ( 11.620 11.620 0.000) 16.434 3.381 ( 5.343 5.343 0.000) 7.556 3.619 ( 3.852 3.852 0.000) 5.448 4.036 ( 2.100 2.100 0.000) 2.970 4.881 ( -9.007 -9.007 0.000) 12.738 5.297 ( 6.977 6.977 0.000) 9.868 6.162 ( -3.894 -3.894 0.000) 5.507 6.695 ( 7.029 7.029 0.000) 9.941 6.910 ( 3.800 3.800 0.000) 5.374 25.165 ( -0.420 -0.420 0.000) 0.594 26.564 ( -22.294 -22.294 0.000) 31.529 27.521 ( -1.519 -1.519 0.000) 2.148 28.085 ( -12.279 -12.279 0.000) 17.365 30.224 ( 8.960 8.960 0.000) 12.672 30.270 ( 10.154 10.154 0.000) 14.360 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 3.607 4.693 0.000) 5.918 2.597 ( -0.140 4.027 0.000) 4.029 2.898 ( 7.661 7.068 0.000) 10.423 2.996 ( 7.395 6.894 0.000) 10.110 3.447 ( 2.123 7.733 0.000) 8.019 3.648 ( -0.954 1.681 0.000) 1.933 4.140 ( 7.679 -1.450 0.000) 7.815 4.704 ( -8.739 -6.079 0.000) 10.645 5.418 ( 5.675 7.899 0.000) 9.726 5.976 ( -11.655 4.054 0.000) 12.340 6.892 ( 9.586 -2.617 0.000) 9.937 7.001 ( 4.494 -1.125 0.000) 4.633 25.239 ( 7.308 -7.930 0.000) 10.784 26.133 ( -20.174 -21.448 0.000) 29.445 27.510 ( 0.640 -3.295 0.000) 3.356 27.850 ( -10.585 -9.777 0.000) 14.409 30.374 ( 5.852 11.453 0.000) 12.861 30.420 ( 4.948 12.190 0.000) 13.156 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 4.148 6.239 0.000) 7.492 2.567 ( -2.750 5.880 0.000) 6.492 3.025 ( 4.672 5.402 0.000) 7.142 3.074 ( 0.299 4.859 0.000) 4.868 3.505 ( 3.984 5.670 0.000) 6.930 3.593 ( -4.068 2.467 0.000) 4.758 4.322 ( 9.795 -2.769 0.000) 10.179 4.520 ( -9.553 -3.918 0.000) 10.325 5.552 ( 7.965 7.277 0.000) 10.789 5.743 ( -10.823 6.093 0.000) 12.421 7.036 ( 4.324 -4.726 0.000) 6.405 7.065 ( 1.238 -3.999 0.000) 4.186 25.447 ( 13.035 -14.155 0.000) 19.243 25.755 ( -17.164 -18.719 0.000) 25.397 27.554 ( 3.799 -5.250 0.000) 6.481 27.667 ( -7.414 -7.401 0.000) 10.476 30.459 ( 2.593 12.844 0.000) 13.103 30.477 ( 0.870 13.109 0.000) 13.138 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 5.338 5.338 0.000) 7.550 2.660 ( 2.008 2.008 0.000) 2.839 3.026 ( 5.545 5.545 0.000) 7.842 3.112 ( 4.183 4.183 0.000) 5.916 3.559 ( 3.376 3.376 0.000) 4.774 3.658 ( -0.586 -0.586 0.000) 0.829 4.165 ( 4.086 4.086 0.000) 5.778 4.583 ( -6.139 -6.139 0.000) 8.682 5.539 ( 4.808 4.808 0.000) 6.800 5.939 ( -6.328 -6.328 0.000) 8.949 6.917 ( 3.920 3.920 0.000) 5.544 7.007 ( 1.189 1.189 0.000) 1.681 25.162 ( 0.135 0.135 0.000) 0.191 25.739 ( -17.414 -17.414 0.000) 24.628 27.461 ( -1.323 -1.323 0.000) 1.871 27.667 ( -8.090 -8.090 0.000) 11.442 30.563 ( 7.275 7.275 0.000) 10.288 30.606 ( 6.392 6.392 0.000) 9.039 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 4.096 5.465 0.000) 6.830 2.670 ( -1.111 4.059 0.000) 4.209 3.118 ( 3.366 3.741 0.000) 5.033 3.154 ( -0.026 2.947 0.000) 2.947 3.602 ( 1.539 3.699 0.000) 4.007 3.634 ( -1.573 1.546 0.000) 2.205 4.290 ( 7.615 -0.196 0.000) 7.618 4.446 ( -7.427 -3.441 0.000) 8.185 5.641 ( 5.845 2.191 0.000) 6.242 5.783 ( -7.993 -1.463 0.000) 8.125 6.996 ( 3.005 0.323 0.000) 3.022 7.025 ( 0.057 -0.321 0.000) 0.326 25.235 ( 6.950 -6.829 0.000) 9.743 25.435 ( -12.608 -12.849 0.000) 18.002 27.464 ( 1.677 -3.434 0.000) 3.821 27.532 ( -5.104 -5.685 0.000) 7.640 30.667 ( 3.017 7.759 0.000) 8.325 30.684 ( 1.422 7.418 0.000) 7.553 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 2.797 2.797 0.000) 3.956 2.722 ( 0.872 0.872 0.000) 1.233 3.174 ( 1.811 1.811 0.000) 2.561 3.189 ( 0.442 0.442 0.000) 0.626 3.651 ( 1.156 1.156 0.000) 1.635 3.655 ( 0.543 0.543 0.000) 0.768 4.315 ( 2.459 2.459 0.000) 3.477 4.377 ( -3.424 -3.424 0.000) 4.843 5.673 ( 1.719 1.719 0.000) 2.431 5.725 ( -3.295 -3.295 0.000) 4.660 7.018 ( 1.178 1.178 0.000) 1.666 7.029 ( 0.133 0.133 0.000) 0.188 25.169 ( 0.128 0.128 0.000) 0.181 25.237 ( -6.631 -6.631 0.000) 9.378 27.422 ( -0.531 -0.531 0.000) 0.752 27.445 ( -2.792 -2.792 0.000) 3.948 30.774 ( 2.790 2.790 0.000) 3.945 30.780 ( 2.171 2.171 0.000) 3.071 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 20.689) 20.689 0.519 ( 0.000 -0.000 23.178) 23.178 0.519 ( 0.000 0.000 23.178) 23.178 2.427 ( 0.000 0.000 -6.865) 6.865 2.427 ( 0.000 0.000 -6.865) 6.865 2.780 ( 0.000 0.000 -8.103) 8.103 4.397 ( -0.000 -0.000 1.917) 1.917 4.397 ( 0.000 0.000 1.917) 1.917 5.120 ( 0.000 0.000 0.512) 0.512 5.614 ( 0.000 0.000 -0.429) 0.429 5.614 ( 0.000 0.000 -0.429) 0.429 6.689 ( -0.000 -0.000 2.558) 2.558 25.377 ( 0.000 0.000 0.188) 0.188 25.377 ( 0.000 0.000 0.188) 0.188 27.642 ( -0.000 -0.000 0.072) 0.072 28.829 ( 0.000 0.000 0.068) 0.068 28.829 ( -0.000 0.000 0.068) 0.068 32.906 ( 0.000 0.000 0.374) 0.374 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 15.605 0.000 2.158) 15.754 0.779 ( 21.127 0.000 15.253) 26.058 1.201 ( 40.568 0.000 13.759) 42.838 2.447 ( 1.977 0.000 -6.583) 6.874 2.493 ( 1.476 0.000 -5.954) 6.134 2.784 ( 2.249 0.000 -4.236) 4.796 4.163 ( -11.161 0.000 13.509) 17.523 4.402 ( 0.547 0.000 1.775) 1.858 5.204 ( 9.012 0.000 -18.111) 20.229 5.589 ( -2.455 0.000 -0.396) 2.487 5.959 ( 21.260 0.000 4.885) 21.814 6.634 ( -4.602 0.000 2.380) 5.182 25.435 ( 5.693 0.000 0.178) 5.696 26.699 ( 79.093 0.000 -59.207) 98.799 27.640 ( -0.081 0.000 0.028) 0.085 28.786 ( -4.234 0.000 0.068) 4.234 28.839 ( 0.804 0.000 0.163) 0.820 31.903 ( -66.753 0.000 42.980) 79.393 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 25.288 0.000 -10.448) 27.362 1.249 ( 24.005 0.000 9.091) 25.668 1.995 ( 34.967 0.000 4.658) 35.276 2.468 ( -0.914 0.000 -3.467) 3.585 2.504 ( 3.536 0.000 -5.787) 6.782 2.849 ( 2.177 0.000 7.253) 7.573 4.044 ( -1.269 0.000 5.526) 5.670 4.419 ( 1.133 0.000 1.389) 1.793 5.419 ( 10.072 0.000 -21.451) 23.698 5.516 ( -4.793 0.000 -0.305) 4.803 6.391 ( 21.926 0.000 11.887) 24.940 6.545 ( -2.557 0.000 2.462) 3.550 25.604 ( 10.926 0.000 0.152) 10.927 27.629 ( 0.929 0.000 -0.420) 1.020 27.870 ( 37.477 0.000 -43.809) 57.652 28.659 ( -8.329 0.000 0.068) 8.330 28.851 ( 0.061 0.000 0.643) 0.646 30.762 ( -45.849 0.000 34.569) 57.421 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 27.044 0.000 -14.184) 30.538 1.719 ( 22.095 0.000 5.934) 22.878 2.301 ( -0.632 0.000 -9.267) 9.289 2.585 ( 4.281 0.000 -4.607) 6.289 2.764 ( 23.947 0.000 9.041) 25.597 2.838 ( -1.031 0.000 13.931) 13.969 4.092 ( 5.412 0.000 -0.070) 5.412 4.450 ( 1.916 0.000 0.870) 2.104 5.397 ( -6.864 0.000 -0.174) 6.866 5.512 ( -2.535 0.000 -16.848) 17.038 6.602 ( 9.891 0.000 1.263) 9.972 6.844 ( 21.767 0.000 12.499) 25.101 25.871 ( 15.290 0.000 0.118) 15.291 27.638 ( 0.688 0.000 0.305) 0.753 28.397 ( 16.154 0.000 -20.835) 26.364 28.452 ( -12.139 0.000 0.066) 12.139 28.829 ( -2.191 0.000 0.676) 2.293 30.003 ( -30.020 0.000 15.038) 33.576 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 20.424 0.000 -15.543) 25.666 2.129 ( 18.130 0.000 3.834) 18.530 2.314 ( 5.416 0.000 -3.987) 6.725 2.669 ( 3.837 0.000 -3.215) 5.006 2.708 ( -7.518 0.000 15.434) 17.168 3.232 ( 17.343 0.000 4.659) 17.958 4.234 ( 8.105 0.000 -1.397) 8.225 4.500 ( 3.188 0.000 0.385) 3.212 5.241 ( -8.451 0.000 -0.039) 8.451 5.338 ( -12.857 0.000 -9.272) 15.852 6.907 ( 18.246 0.000 -1.356) 18.297 7.246 ( 17.378 0.000 11.080) 20.610 26.214 ( 18.483 0.000 0.085) 18.483 27.665 ( 2.100 0.000 -0.260) 2.116 28.172 ( -15.495 0.000 0.061) 15.495 28.510 ( -5.720 0.000 -1.334) 5.874 28.826 ( 3.836 0.000 -5.307) 6.549 29.537 ( -16.539 0.000 3.001) 16.809 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 4.557 0.000 -5.268) 6.965 2.443 ( 12.834 0.000 2.137) 13.010 2.503 ( -4.322 0.000 6.759) 8.022 2.667 ( 17.750 0.000 -1.328) 17.800 2.729 ( 1.849 0.000 -1.809) 2.587 3.451 ( 3.990 0.000 -0.244) 3.997 4.405 ( 8.598 0.000 -0.548) 8.615 4.583 ( 5.132 0.000 0.093) 5.133 5.052 ( -14.367 0.000 -3.621) 14.816 5.061 ( -9.247 0.000 0.055) 9.247 7.270 ( 16.405 0.000 -0.632) 16.417 7.524 ( 9.700 0.000 8.327) 12.784 26.608 ( 20.335 0.000 0.062) 20.335 27.729 ( 4.369 0.000 -1.087) 4.502 27.830 ( -18.205 0.000 0.055) 18.205 28.288 ( -13.208 0.000 0.791) 13.232 28.931 ( 5.381 0.000 -3.450) 6.392 29.295 ( -8.684 0.000 -0.368) 8.692 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 5.275 0.000 2.937) 6.037 2.352 ( -7.500 0.000 8.213) 11.122 2.644 ( 7.044 0.000 0.709) 7.079 2.732 ( -1.868 0.000 -0.530) 1.942 3.085 ( 19.360 0.000 -7.658) 20.819 3.390 ( -9.751 0.000 -5.317) 11.107 4.582 ( 9.163 0.000 0.749) 9.193 4.709 ( 7.344 0.000 0.032) 7.345 4.788 ( -11.517 0.000 0.092) 11.518 4.875 ( -8.906 0.000 0.068) 8.907 7.534 ( 9.187 0.000 1.871) 9.376 7.626 ( 0.258 0.000 5.067) 5.074 27.027 ( 20.825 0.000 0.051) 20.825 27.442 ( -20.054 0.000 0.050) 20.054 27.847 ( 7.518 0.000 -1.583) 7.683 28.036 ( -11.155 0.000 -1.004) 11.200 29.037 ( 5.273 0.000 -1.238) 5.416 29.150 ( -6.103 0.000 -0.598) 6.133 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 15.054 15.054 -5.196) 21.914 1.002 ( 17.510 17.510 12.269) 27.636 1.517 ( 27.746 27.746 10.087) 40.515 2.459 ( -1.390 -1.390 -4.672) 5.068 2.528 ( 4.742 4.742 -6.827) 9.570 2.791 ( 1.052 1.052 -0.474) 1.561 4.070 ( -5.419 -5.419 10.028) 12.621 4.477 ( 3.881 3.881 1.467) 5.681 5.225 ( 4.773 4.773 -20.094) 21.198 5.722 ( 5.171 5.171 -0.022) 7.312 6.012 ( 9.073 9.073 8.315) 15.290 6.591 ( -3.724 -3.724 2.357) 5.771 25.349 ( -1.324 -1.324 0.451) 1.926 27.406 ( 48.219 48.219 -57.847) 89.422 27.637 ( -0.262 -0.262 0.135) 0.394 28.669 ( -7.901 -7.901 -0.051) 11.174 28.920 ( 4.174 4.174 0.408) 5.917 31.384 ( -40.723 -40.723 43.818) 72.366 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 23.436 11.138 -11.080) 28.215 1.399 ( 20.865 13.099 8.652) 26.111 2.123 ( 26.031 11.189 -0.193) 28.335 2.454 ( 4.236 1.237 0.805) 4.486 2.607 ( 2.990 7.945 -6.116) 10.463 2.829 ( 1.852 -1.750 8.086) 8.478 4.007 ( -0.367 -2.756 3.824) 4.727 4.528 ( 1.574 8.798 1.059) 9.000 5.372 ( 7.208 -1.427 -19.704) 21.030 5.707 ( -4.144 14.828 -0.118) 15.397 6.342 ( 20.255 -4.454 11.962) 23.942 6.524 ( -1.132 -1.649 2.331) 3.072 25.428 ( 8.332 -11.760 0.417) 14.419 27.630 ( -0.263 -0.339 0.227) 0.485 28.212 ( 29.650 26.957 -37.322) 54.761 28.483 ( -10.402 -12.599 -0.314) 16.341 28.983 ( 1.886 8.257 0.783) 8.505 30.572 ( -36.675 -16.962 29.202) 49.855 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 25.591 8.066 -13.576) 30.071 1.819 ( 20.194 9.111 6.056) 22.967 2.299 ( -0.244 0.027 -8.324) 8.328 2.663 ( 2.747 6.358 -2.682) 7.427 2.803 ( 6.695 1.899 8.960) 11.345 2.863 ( 15.748 5.093 10.173) 19.428 4.059 ( 5.239 -2.842 -0.290) 5.967 4.557 ( 1.629 9.760 0.671) 9.918 5.422 ( -2.987 -1.788 -12.550) 13.024 5.590 ( -7.817 11.391 -2.236) 13.995 6.593 ( 10.368 -0.765 1.549) 10.511 6.786 ( 21.257 -5.468 11.213) 24.648 25.659 ( 14.037 -16.842 0.298) 21.927 27.630 ( 0.377 -0.809 0.182) 0.911 28.232 ( -13.584 -16.251 -0.053) 21.180 28.629 ( 10.443 16.549 -15.005) 24.659 28.994 ( 0.024 12.642 -1.351) 12.714 29.950 ( -24.232 -4.364 11.835) 27.319 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 18.566 4.936 -14.206) 23.893 2.197 ( 16.650 6.276 3.884) 18.212 2.331 ( 6.745 1.764 -3.473) 7.789 2.681 ( -3.470 0.055 10.967) 11.503 2.768 ( 0.199 6.790 0.611) 6.820 3.266 ( 15.683 3.307 3.505) 16.407 4.198 ( 8.045 -3.208 -1.285) 8.756 4.602 ( 2.984 9.507 0.455) 9.975 5.277 ( -10.736 -2.558 -7.832) 13.533 5.391 ( -10.848 10.763 -0.316) 15.285 6.892 ( 17.499 -1.336 -0.956) 17.575 7.183 ( 17.286 -6.099 10.106) 20.931 25.983 ( 17.740 -19.459 0.215) 26.333 27.651 ( 1.806 -1.349 -0.251) 2.267 27.929 ( -16.285 -19.086 0.074) 25.090 28.597 ( -11.500 3.259 1.156) 12.008 29.058 ( 5.708 20.111 -6.668) 21.943 29.602 ( -11.017 6.584 1.919) 12.977 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 4.285 2.634 -4.303) 6.620 2.485 ( 10.550 3.831 2.704) 11.545 2.514 ( -2.461 1.239 5.741) 6.368 2.674 ( 13.471 1.774 0.449) 13.595 2.819 ( 5.393 7.559 -2.874) 9.720 3.460 ( 3.302 1.013 -1.014) 3.600 4.370 ( 8.720 -3.109 -0.396) 9.266 4.684 ( 5.155 9.400 0.258) 10.724 5.018 ( -13.693 -3.081 -3.442) 14.451 5.180 ( -10.047 10.954 0.155) 14.865 7.238 ( 15.562 -3.004 -0.309) 15.852 7.461 ( 9.839 -6.060 7.646) 13.856 26.365 ( 19.898 -20.881 0.147) 28.844 27.578 ( -18.405 -20.734 0.081) 27.725 27.710 ( 4.189 -1.853 -0.927) 4.673 28.305 ( -15.268 -0.960 0.656) 15.312 29.169 ( 5.023 20.582 -3.555) 21.482 29.447 ( -5.496 13.638 -0.255) 14.706 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 5.086 2.343 3.147) 6.423 2.370 ( -7.070 1.797 7.947) 10.787 2.683 ( 6.849 3.732 0.710) 7.832 2.767 ( -1.438 3.324 -0.388) 3.642 3.118 ( 17.570 3.240 -6.846) 19.133 3.399 ( -9.108 0.975 -5.194) 10.530 4.550 ( 9.266 -2.819 0.682) 9.709 4.753 ( -10.250 -1.554 -0.265) 10.371 4.818 ( 6.234 8.503 0.286) 10.548 4.985 ( -9.188 10.063 -0.003) 13.627 7.487 ( 8.536 -4.504 1.904) 9.837 7.569 ( 0.650 -5.538 4.739) 7.318 26.777 ( 20.603 -21.516 0.098) 29.790 27.189 ( -19.979 -21.487 0.078) 29.341 27.828 ( 7.666 -2.136 -1.399) 8.080 28.025 ( -11.948 -1.990 -1.015) 12.155 29.263 ( 4.369 19.493 -1.377) 20.024 29.351 ( -4.410 17.371 -0.556) 17.931 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 19.131 19.131 -11.801) 29.517 1.710 ( 16.667 16.667 7.601) 24.766 2.289 ( 2.703 2.703 -9.456) 10.199 2.627 ( 15.863 15.863 7.526) 23.662 2.778 ( 7.199 7.199 -6.386) 12.018 2.798 ( 0.594 0.594 11.998) 12.028 3.966 ( -0.649 -0.649 1.339) 1.623 4.697 ( 6.742 6.742 0.666) 9.558 5.367 ( 0.216 0.216 -18.174) 18.177 6.006 ( 8.476 8.476 0.524) 11.999 6.276 ( 3.415 3.415 13.298) 14.148 6.515 ( 2.035 2.035 1.907) 3.452 25.281 ( -1.859 -1.859 0.878) 2.772 27.618 ( -0.710 -0.710 0.187) 1.021 28.196 ( -15.351 -15.351 -0.241) 21.711 28.707 ( 17.624 17.624 -19.753) 31.803 29.137 ( 7.487 7.487 -2.172) 10.809 30.181 ( -19.126 -19.126 16.706) 31.792 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 21.616 14.328 -12.239) 28.676 2.049 ( 16.569 12.885 6.091) 21.855 2.308 ( 0.766 0.959 -5.961) 6.086 2.732 ( -1.630 -0.200 11.533) 11.649 2.902 ( 4.128 8.773 -4.044) 10.506 3.048 ( 18.387 11.712 5.191) 22.409 3.999 ( 4.050 -2.549 -0.420) 4.804 4.791 ( 3.048 12.000 0.399) 12.387 5.333 ( -4.572 -6.165 -12.710) 14.848 5.927 ( -9.906 20.133 2.954) 22.632 6.553 ( 15.818 -5.679 5.581) 17.709 6.667 ( 14.445 -3.000 4.464) 15.414 25.346 ( 7.746 -11.898 0.795) 14.220 27.607 ( -0.276 -1.396 0.132) 1.429 27.864 ( -17.407 -19.582 -0.219) 26.201 28.814 ( -6.597 -0.768 0.755) 6.685 29.328 ( 10.712 19.281 -9.687) 24.090 29.885 ( -9.066 -0.693 5.004) 10.378 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 12.737 7.876 -10.788) 18.457 2.351 ( 11.751 7.777 1.896) 14.218 2.400 ( 12.011 5.951 -0.483) 13.413 2.682 ( -3.055 0.453 13.618) 13.964 2.955 ( 1.759 10.817 -3.410) 11.478 3.360 ( 11.512 5.792 0.856) 12.916 4.122 ( 7.688 -3.996 -0.787) 8.700 4.845 ( 2.849 13.316 0.447) 13.625 5.176 ( -10.438 -6.414 -6.926) 14.074 5.703 ( -11.720 18.218 1.764) 21.734 6.859 ( 15.454 -1.909 0.298) 15.574 7.013 ( 16.703 -10.003 7.140) 20.737 25.571 ( 14.056 -18.809 0.542) 23.487 27.496 ( -18.957 -22.897 -0.113) 29.726 27.613 ( 1.056 -2.273 -0.127) 2.510 28.554 ( -16.385 -7.057 2.682) 18.041 29.517 ( 7.567 22.933 -6.843) 25.100 29.791 ( -1.698 11.349 0.696) 11.497 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 3.731 4.394 -1.882) 6.064 2.540 ( -3.901 2.160 6.817) 8.146 2.603 ( 11.474 6.891 0.518) 13.394 2.746 ( 11.630 5.226 2.317) 12.959 3.007 ( 4.916 10.502 -3.238) 12.039 3.495 ( 1.707 2.454 -2.586) 3.952 4.293 ( 8.945 -4.260 -0.056) 9.908 4.908 ( -1.870 3.662 -0.480) 4.140 4.954 ( -5.425 5.042 -1.856) 7.636 5.466 ( -11.497 16.241 0.429) 19.904 7.157 ( 13.152 -4.759 0.526) 13.997 7.291 ( 10.229 -10.326 5.729) 15.623 25.898 ( 17.906 -23.064 0.312) 29.201 27.102 ( -19.988 -25.070 -0.015) 32.063 27.657 ( 3.465 -3.245 -0.576) 4.782 28.222 ( -15.535 -6.781 0.456) 16.957 29.636 ( 4.519 23.478 -3.576) 24.175 29.773 ( -0.712 17.141 -0.099) 17.156 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 4.785 4.329 3.604) 7.391 2.426 ( -6.057 3.692 7.120) 10.051 2.784 ( 6.401 6.004 0.645) 8.799 2.858 ( -0.453 5.399 0.161) 5.421 3.213 ( 13.095 5.936 -4.972) 15.213 3.433 ( -7.564 2.472 -4.746) 9.266 4.479 ( 9.640 -3.992 0.487) 10.445 4.690 ( -11.284 -4.048 -0.254) 11.990 5.061 ( 7.909 14.088 0.079) 16.156 5.245 ( -10.161 14.758 -0.091) 17.918 7.362 ( 6.685 -7.498 1.957) 10.234 7.414 ( 1.770 -9.387 3.817) 10.286 26.283 ( 19.895 -25.321 0.151) 32.202 26.692 ( -20.431 -25.933 0.058) 33.014 27.761 ( 7.034 -4.291 -0.956) 8.295 27.947 ( -11.455 -5.481 -0.795) 12.724 29.708 ( 2.743 22.635 -1.621) 22.858 29.751 ( -1.548 20.562 -0.603) 20.629 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 15.037 15.037 -10.862) 23.879 2.316 ( 13.166 13.166 5.574) 19.437 2.347 ( 3.675 3.675 -2.698) 5.856 2.716 ( -0.833 -0.833 13.050) 13.103 3.076 ( 7.174 7.174 -5.228) 11.413 3.293 ( 11.519 11.519 1.330) 16.345 3.979 ( 1.096 1.096 -0.185) 1.560 4.999 ( 7.859 7.859 0.451) 11.123 5.189 ( -7.815 -7.815 -8.517) 13.953 6.332 ( -0.485 -0.485 9.206) 9.231 6.368 ( 8.906 8.906 0.335) 12.599 6.714 ( 6.099 6.099 1.051) 8.689 25.211 ( -1.448 -1.448 0.868) 2.225 27.453 ( -20.922 -20.922 -0.266) 29.590 27.579 ( -1.212 -1.212 0.148) 1.721 28.652 ( -13.088 -13.088 3.696) 18.875 29.686 ( 15.110 15.110 -8.402) 22.961 29.930 ( 4.317 4.317 1.140) 6.211 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 5.548 5.783 -4.924) 9.406 2.505 ( 11.006 8.144 -3.425) 14.114 2.571 ( 11.193 9.633 4.330) 15.389 2.712 ( 1.724 3.016 12.248) 12.731 3.174 ( 2.826 10.152 -4.104) 11.309 3.483 ( 6.759 5.830 -1.941) 9.135 4.053 ( 6.074 -2.334 0.161) 6.509 5.005 ( -8.681 -5.624 -3.943) 11.070 5.128 ( 3.840 9.217 0.033) 9.985 6.069 ( -14.033 16.211 3.152) 21.671 6.753 ( 17.543 -9.341 3.064) 20.109 6.884 ( 10.086 -0.276 1.382) 10.184 25.275 ( 7.322 -10.010 0.600) 12.417 27.025 ( -21.306 -23.372 -0.194) 31.626 27.564 ( -0.047 -2.377 0.077) 2.379 28.351 ( -15.585 -12.079 1.893) 19.809 29.929 ( 9.191 17.359 -5.420) 20.376 30.026 ( 4.649 11.302 0.181) 12.222 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 3.897 5.096 0.744) 6.458 2.593 ( -2.184 2.977 5.307) 6.465 2.762 ( 9.237 8.558 1.395) 12.669 2.872 ( 9.818 6.856 2.867) 12.314 3.224 ( 3.347 10.485 -3.151) 11.448 3.553 ( 0.154 3.054 -3.729) 4.823 4.207 ( 8.721 -3.963 0.345) 9.585 4.811 ( -10.125 -5.905 -1.650) 11.837 5.213 ( 4.991 12.675 0.390) 13.627 5.790 ( -13.347 14.521 0.879) 19.743 7.046 ( 11.181 -7.913 2.228) 13.878 7.087 ( 9.024 -6.782 2.231) 11.507 25.490 ( 13.498 -16.616 0.289) 21.410 26.597 ( -20.930 -24.361 -0.104) 32.117 27.585 ( 2.233 -3.722 -0.122) 4.342 28.052 ( -13.536 -9.512 0.322) 16.547 30.068 ( 4.778 18.603 -3.232) 19.477 30.104 ( 2.921 15.207 -0.220) 15.486 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 4.778 5.633 3.886) 8.346 2.515 ( -4.767 5.000 5.732) 8.977 2.915 ( 5.571 6.710 0.917) 8.769 2.975 ( 0.231 5.978 1.001) 6.066 3.346 ( 8.096 6.887 -3.256) 11.116 3.495 ( -5.658 3.426 -3.860) 7.659 4.395 ( 9.855 -4.089 0.250) 10.673 4.602 ( -10.444 -4.406 -0.285) 11.339 5.344 ( 8.102 12.929 0.051) 15.258 5.540 ( -11.188 13.331 -0.046) 17.404 7.202 ( 4.266 -8.100 1.999) 9.370 7.215 ( 3.078 -9.206 2.391) 9.997 25.806 ( 17.470 -21.125 0.078) 27.413 26.184 ( -19.771 -23.663 -0.031) 30.836 27.662 ( 5.610 -5.270 -0.348) 7.705 27.816 ( -9.693 -7.156 -0.330) 12.052 30.132 ( 1.711 18.695 -1.777) 18.857 30.141 ( 0.710 17.555 -0.808) 17.588 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 4.482 4.482 -0.085) 6.339 2.628 ( 3.251 3.251 1.167) 4.744 2.769 ( 9.224 9.224 4.173) 13.695 2.832 ( 8.903 8.903 5.366) 13.686 3.338 ( 5.661 5.661 -3.904) 8.907 3.578 ( 3.285 3.285 -3.753) 5.972 4.048 ( 2.282 2.282 0.949) 3.364 4.854 ( -7.797 -7.797 -2.177) 11.240 5.305 ( 6.991 6.991 0.638) 9.908 6.210 ( -5.348 -5.348 3.999) 8.555 6.694 ( 6.942 6.942 -0.155) 9.819 6.930 ( 4.020 4.020 1.632) 5.914 25.170 ( -0.596 -0.596 0.365) 0.918 26.562 ( -22.281 -22.281 -0.188) 31.511 27.524 ( -1.436 -1.436 0.259) 2.047 28.095 ( -12.722 -12.722 0.912) 18.014 30.211 ( 10.503 10.503 -2.720) 15.101 30.234 ( 9.185 9.185 -1.349) 13.059 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 4.854 5.587 2.434) 7.791 2.654 ( -0.320 2.930 3.970) 4.944 2.931 ( 6.948 7.690 2.942) 10.774 3.012 ( 7.250 6.775 2.150) 10.153 3.412 ( 2.584 7.750 -3.114) 8.743 3.607 ( -0.506 2.026 -3.686) 4.237 4.148 ( 7.338 -1.288 0.698) 7.483 4.695 ( -8.116 -5.536 -0.708) 9.849 5.423 ( 5.479 7.917 0.493) 9.640 5.992 ( -12.887 4.005 1.284) 13.556 6.898 ( 10.018 -3.651 0.599) 10.679 7.022 ( 4.457 -1.073 1.774) 4.916 25.240 ( 7.164 -8.075 0.080) 10.796 26.131 ( -20.167 -21.483 -0.169) 29.466 27.514 ( 0.649 -3.047 0.338) 3.134 27.855 ( -10.757 -9.688 0.375) 14.481 30.368 ( 5.642 11.433 -0.593) 12.763 30.386 ( 5.473 12.266 -2.700) 13.700 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 4.765 6.036 3.640) 8.508 2.619 ( -3.133 4.958 4.140) 7.179 3.046 ( 4.247 6.015 1.917) 7.609 3.090 ( 0.398 5.211 1.646) 5.479 3.478 ( 4.106 5.857 -2.482) 7.571 3.562 ( -3.662 2.994 -2.783) 5.488 4.325 ( 9.610 -2.611 0.265) 9.962 4.519 ( -9.308 -3.655 -0.040) 10.000 5.553 ( 7.761 7.295 0.092) 10.652 5.744 ( -11.111 6.117 0.072) 12.683 7.049 ( 4.599 -5.397 1.166) 7.186 7.083 ( 1.046 -4.271 1.562) 4.667 25.446 ( 12.970 -14.268 -0.098) 19.283 25.753 ( -17.151 -18.796 -0.157) 25.446 27.557 ( 3.756 -4.888 0.302) 6.172 27.670 ( -7.411 -7.060 0.246) 10.238 30.447 ( 2.145 12.700 -1.060) 12.924 30.455 ( 1.413 13.051 -1.885) 13.262 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 5.544 5.544 3.038) 8.408 2.702 ( 1.504 1.504 3.162) 3.810 3.064 ( 5.404 5.404 3.362) 8.349 3.130 ( 4.403 4.403 1.834) 6.491 3.526 ( 3.556 3.556 -2.993) 5.853 3.628 ( -0.051 -0.051 -2.714) 2.715 4.175 ( 4.102 4.102 0.845) 5.862 4.583 ( -5.742 -5.742 0.083) 8.120 5.544 ( 4.642 4.642 0.365) 6.575 5.947 ( -6.894 -6.894 0.666) 9.773 6.916 ( 4.023 4.023 -0.107) 5.691 7.026 ( 0.949 0.949 1.599) 2.088 25.160 ( 0.025 0.025 -0.148) 0.152 25.737 ( -17.450 -17.450 -0.229) 24.679 27.470 ( -1.171 -1.171 0.688) 1.793 27.674 ( -7.957 -7.957 0.571) 11.267 30.554 ( 6.990 6.990 -0.785) 9.917 30.577 ( 6.680 6.680 -2.459) 9.761 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 4.073 5.082 2.994) 7.168 2.706 ( -1.239 3.462 2.886) 4.674 3.149 ( 2.997 4.050 2.842) 5.785 3.178 ( 0.342 3.343 2.219) 4.027 3.575 ( 1.826 3.611 -2.505) 4.759 3.609 ( -1.546 1.646 -2.203) 3.155 4.300 ( 7.555 0.262 0.841) 7.606 4.454 ( -7.197 -2.973 0.622) 7.812 5.642 ( 5.663 2.083 0.019) 6.034 5.783 ( -8.168 -1.610 -0.025) 8.325 7.000 ( 3.386 0.099 0.383) 3.409 7.037 ( -0.324 -0.625 1.050) 1.264 25.232 ( 6.915 -6.913 -0.273) 9.781 25.431 ( -12.627 -12.914 -0.281) 18.063 27.474 ( 1.699 -3.181 0.837) 3.703 27.541 ( -5.014 -5.421 0.772) 7.425 30.652 ( 2.669 7.585 -1.329) 8.150 30.661 ( 1.764 7.443 -1.922) 7.887 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 2.582 2.582 2.403) 4.371 2.750 ( 0.704 0.704 2.299) 2.505 3.208 ( 1.774 1.774 3.047) 3.947 3.220 ( 0.705 0.705 2.791) 2.964 3.623 ( 1.213 1.213 -2.566) 3.087 3.629 ( 0.383 0.383 -2.332) 2.394 4.332 ( 2.651 2.651 1.498) 4.037 4.393 ( -3.098 -3.098 1.374) 4.592 5.671 ( 1.598 1.598 -0.214) 2.270 5.722 ( -3.371 -3.371 -0.259) 4.774 7.022 ( 1.268 1.268 0.301) 1.819 7.036 ( -0.096 -0.096 0.587) 0.603 25.164 ( 0.101 0.101 -0.368) 0.395 25.233 ( -6.660 -6.660 -0.363) 9.426 27.436 ( -0.452 -0.452 1.126) 1.295 27.458 ( -2.682 -2.682 1.098) 3.949 30.755 ( 2.640 2.640 -1.610) 4.066 30.759 ( 2.265 2.265 -1.821) 3.685 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 0.000 14.892) 14.892 0.967 ( -0.000 -0.000 17.317) 17.317 0.967 ( -0.000 -0.000 17.317) 17.317 2.239 ( 0.000 0.000 -9.368) 9.368 2.239 ( -0.000 0.000 -9.368) 9.368 2.572 ( 0.000 0.000 -9.673) 9.673 4.441 ( 0.000 0.000 1.833) 1.833 4.441 ( -0.000 0.000 1.833) 1.833 5.131 ( -0.000 -0.000 0.430) 0.430 5.604 ( 0.000 0.000 -0.448) 0.448 5.604 ( 0.000 0.000 -0.448) 0.448 6.749 ( 0.000 0.000 2.472) 2.472 25.381 ( -0.000 0.000 0.188) 0.188 25.381 ( 0.000 0.000 0.188) 0.188 27.644 ( 0.000 0.000 0.072) 0.072 28.831 ( -0.000 0.000 0.068) 0.068 28.831 ( -0.000 0.000 0.068) 0.068 32.915 ( -0.000 0.000 0.374) 0.374 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -8.792 0.000 12.729) 15.471 1.125 ( 14.370 0.000 14.834) 20.653 1.445 ( 30.878 0.000 6.713) 31.599 2.267 ( 2.646 0.000 -9.080) 9.457 2.354 ( 6.847 0.000 -3.821) 7.841 2.638 ( 9.023 0.000 -8.819) 12.617 4.420 ( -5.703 0.000 10.167) 11.658 4.444 ( 0.236 0.000 1.702) 1.718 4.914 ( -5.257 0.000 -10.118) 11.402 5.580 ( -2.378 0.000 -0.413) 2.413 6.021 ( 27.846 0.000 1.666) 27.895 6.691 ( -4.835 0.000 2.421) 5.408 25.439 ( 5.671 0.000 0.178) 5.673 26.043 ( 55.168 0.000 -12.992) 56.677 27.643 ( -0.081 0.000 0.129) 0.153 28.788 ( -4.234 0.000 0.068) 4.234 28.842 ( 1.001 0.000 0.132) 1.010 32.364 ( -48.233 0.000 8.892) 49.046 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 13.112 0.000 -7.529) 15.120 1.483 ( 19.649 0.000 11.075) 22.555 1.977 ( 16.541 0.000 -5.264) 17.359 2.343 ( 4.777 0.000 -8.253) 9.536 2.532 ( 15.931 0.000 8.490) 18.052 2.902 ( 13.440 0.000 -2.450) 13.661 4.222 ( -9.967 0.000 10.053) 14.157 4.452 ( 0.593 0.000 1.343) 1.468 5.007 ( 9.565 0.000 -16.044) 18.679 5.508 ( -4.654 0.000 -0.316) 4.664 6.574 ( 23.993 0.000 5.289) 24.569 6.604 ( -0.245 0.000 2.535) 2.547 25.607 ( 10.888 0.000 0.152) 10.889 27.184 ( 51.413 0.000 -18.981) 54.805 27.641 ( -0.041 0.000 0.261) 0.265 28.661 ( -8.331 0.000 0.068) 8.331 28.862 ( 0.581 0.000 0.373) 0.690 31.260 ( -55.538 0.000 13.004) 57.040 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 25.114 0.000 -14.523) 29.011 1.881 ( 19.178 0.000 8.217) 20.864 2.139 ( 4.009 0.000 -5.550) 6.846 2.453 ( 5.953 0.000 -6.959) 9.158 2.961 ( 21.178 0.000 8.158) 22.695 3.084 ( 3.756 0.000 7.643) 8.516 4.108 ( -0.367 0.000 1.751) 1.790 4.470 ( 1.305 0.000 0.852) 1.558 5.161 ( 3.694 0.000 -13.654) 14.145 5.393 ( -6.696 0.000 -0.179) 6.698 6.640 ( 7.601 0.000 1.738) 7.797 7.073 ( 22.295 0.000 7.809) 23.623 25.873 ( 15.250 0.000 0.118) 15.250 27.641 ( 0.269 0.000 -0.202) 0.336 28.027 ( 31.847 0.000 -11.751) 33.946 28.453 ( -12.143 0.000 0.066) 12.143 28.845 ( -2.862 0.000 0.687) 2.943 30.248 ( -42.914 0.000 7.135) 43.503 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 25.854 0.000 -11.967) 28.489 2.233 ( 6.283 0.000 -3.092) 7.003 2.238 ( 15.712 0.000 5.846) 16.765 2.574 ( 5.775 0.000 -5.238) 7.797 3.026 ( -6.750 0.000 13.125) 14.759 3.313 ( 11.048 0.000 1.830) 11.198 4.198 ( 8.148 0.000 -1.696) 8.322 4.509 ( 2.712 0.000 0.381) 2.738 5.133 ( -5.779 0.000 -8.202) 10.033 5.241 ( -8.305 0.000 -0.040) 8.305 6.906 ( 17.422 0.000 0.670) 17.435 7.461 ( 15.686 0.000 7.766) 17.503 26.216 ( 18.449 0.000 0.085) 18.450 27.655 ( 1.270 0.000 -0.584) 1.398 28.173 ( -15.502 0.000 0.061) 15.502 28.481 ( 10.607 0.000 -0.924) 10.647 28.734 ( -5.330 0.000 -2.909) 6.072 29.577 ( -22.874 0.000 0.649) 22.883 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 17.954 0.000 -1.625) 18.027 2.427 ( 13.077 0.000 -6.767) 14.724 2.506 ( 10.626 0.000 3.477) 11.180 2.675 ( 3.817 0.000 -3.151) 4.950 2.857 ( -8.264 0.000 12.393) 14.895 3.399 ( -2.541 0.000 -4.734) 5.373 4.394 ( 10.432 0.000 -0.352) 10.438 4.585 ( 4.938 0.000 0.092) 4.939 4.973 ( -9.012 0.000 -3.042) 9.512 5.062 ( -9.180 0.000 0.055) 9.180 7.278 ( 17.935 0.000 0.925) 17.958 7.693 ( 6.981 0.000 6.355) 9.440 26.610 ( 20.315 0.000 0.062) 20.315 27.701 ( 3.548 0.000 -1.230) 3.756 27.831 ( -18.212 0.000 0.055) 18.212 28.318 ( -16.285 0.000 1.816) 16.386 28.847 ( 9.223 0.000 -3.760) 9.960 29.279 ( -9.088 0.000 -0.911) 9.133 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 11.276 0.000 7.450) 13.515 2.537 ( -7.018 0.000 6.903) 9.844 2.665 ( 5.125 0.000 1.156) 5.254 2.716 ( -0.047 0.000 -0.977) 0.978 2.903 ( 15.680 0.000 -7.119) 17.220 3.228 ( -13.611 0.000 -9.007) 16.322 4.600 ( 9.768 0.000 0.727) 9.795 4.710 ( 7.366 0.000 0.032) 7.366 4.789 ( -9.131 0.000 0.048) 9.131 4.877 ( -8.938 0.000 0.068) 8.938 7.586 ( 11.834 0.000 2.388) 12.073 7.736 ( -2.735 0.000 4.373) 5.158 27.028 ( 20.818 0.000 0.051) 20.818 27.443 ( -20.057 0.000 0.050) 20.057 27.810 ( 7.501 0.000 -1.578) 7.665 28.014 ( -12.829 0.000 -0.856) 12.857 29.007 ( 6.808 0.000 -1.281) 6.927 29.135 ( -6.169 0.000 -0.700) 6.208 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.634 -0.634 4.732) 4.817 1.302 ( 14.000 14.000 13.678) 24.064 1.667 ( 19.424 19.424 1.822) 27.530 2.339 ( 4.726 4.726 -9.580) 11.681 2.391 ( 4.659 4.659 1.283) 6.712 2.709 ( 7.733 7.733 -6.940) 12.952 4.317 ( -8.219 -8.219 12.126) 16.796 4.511 ( 3.413 3.413 1.371) 5.018 4.863 ( 0.562 0.562 -14.243) 14.265 5.721 ( 5.576 5.576 -0.015) 7.886 6.126 ( 13.482 13.482 3.076) 19.313 6.647 ( -3.773 -3.773 2.339) 5.826 25.359 ( -1.075 -1.075 0.409) 1.574 26.652 ( 47.131 47.131 -17.844) 69.001 27.641 ( -0.190 -0.190 0.173) 0.319 28.668 ( -8.021 -8.021 -0.051) 11.344 28.928 ( 4.520 4.520 0.332) 6.402 31.928 ( -38.941 -38.941 12.140) 56.393 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 16.386 8.613 -10.088) 21.083 1.627 ( 17.535 12.624 11.147) 24.313 2.023 ( 11.454 4.242 -6.345) 13.764 2.433 ( 4.813 7.615 -9.044) 12.765 2.593 ( 16.880 6.432 9.140) 20.244 2.921 ( 11.051 2.087 -0.074) 11.246 4.140 ( -7.548 -6.325 7.904) 12.628 4.550 ( 0.988 8.130 0.751) 8.225 4.987 ( 9.223 -0.552 -14.765) 17.418 5.708 ( -4.777 16.630 0.087) 17.303 6.534 ( 23.365 -3.531 5.844) 24.342 6.579 ( -1.556 -1.945 2.326) 3.408 25.438 ( 8.190 -11.052 0.395) 13.761 27.612 ( 41.142 32.990 -17.218) 55.475 27.637 ( 2.204 1.270 -0.153) 2.548 28.479 ( -10.691 -12.962 -0.115) 16.803 29.000 ( 2.236 8.498 0.644) 8.811 31.008 ( -47.474 -23.138 11.824) 54.120 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 24.796 9.732 -13.542) 29.882 1.986 ( 17.474 9.581 8.665) 21.731 2.154 ( 4.171 1.620 -4.857) 6.604 2.535 ( 5.320 7.503 -7.485) 11.858 2.983 ( 16.283 1.498 6.721) 17.679 3.086 ( 6.130 1.147 8.237) 10.332 4.064 ( 0.766 -3.653 0.938) 3.848 4.571 ( 1.381 9.257 0.487) 9.372 5.131 ( 3.269 -2.168 -11.683) 12.324 5.573 ( -8.208 15.893 -0.216) 17.888 6.634 ( 8.018 -0.418 1.761) 8.220 6.999 ( 21.625 -7.159 7.465) 23.971 25.666 ( 13.929 -16.308 0.295) 21.449 27.633 ( 0.053 -0.817 0.018) 0.819 28.231 ( -12.644 -15.654 -0.063) 20.123 28.338 ( 26.481 24.550 -9.886) 37.439 28.995 ( -3.533 9.541 0.607) 10.193 30.140 ( -36.062 -9.524 5.419) 37.690 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 24.605 7.967 -10.529) 27.924 2.251 ( 6.441 1.973 -2.530) 7.196 2.316 ( 14.537 7.056 5.840) 17.182 2.643 ( 5.212 6.560 -5.513) 10.030 3.018 ( -5.598 -0.738 13.036) 14.206 3.318 ( 9.593 0.700 0.411) 9.628 4.166 ( 8.357 -2.803 -1.482) 8.938 4.613 ( 2.826 9.598 0.441) 10.015 5.101 ( -5.592 -2.640 -7.048) 9.376 5.387 ( -9.945 13.259 -0.154) 16.575 6.897 ( 16.800 -0.778 0.816) 16.838 7.381 ( 15.703 -7.738 7.253) 18.949 25.988 ( 17.657 -19.111 0.220) 26.020 27.643 ( 1.111 -1.175 -0.409) 1.668 27.931 ( -16.244 -19.292 0.046) 25.220 28.647 ( -4.752 8.407 3.697) 10.341 28.905 ( 3.663 16.409 -7.068) 18.238 29.622 ( -15.156 5.204 0.058) 16.024 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 16.247 4.868 -0.401) 16.965 2.441 ( 12.456 1.797 -6.191) 14.025 2.562 ( 9.201 4.953 3.602) 11.053 2.736 ( 3.671 5.831 -3.312) 7.645 2.878 ( -6.129 2.170 11.854) 13.520 3.393 ( -2.238 -0.390 -5.380) 5.840 4.362 ( 10.340 -2.809 -0.212) 10.717 4.689 ( 4.778 9.703 0.217) 10.818 4.945 ( -8.884 -2.660 -2.786) 9.684 5.181 ( -10.147 11.085 -0.015) 15.028 7.251 ( 16.918 -2.537 1.060) 17.140 7.618 ( 7.382 -7.292 5.925) 11.949 26.369 ( 19.827 -20.676 0.155) 28.647 27.580 ( -18.403 -20.805 0.068) 27.776 27.687 ( 3.448 -1.485 -1.018) 3.890 28.328 ( -18.419 -1.439 1.321) 18.522 29.084 ( 8.712 20.504 -3.736) 22.589 29.436 ( -5.708 14.006 -0.621) 15.137 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 10.333 2.428 7.273) 12.867 2.545 ( -6.330 0.892 6.198) 8.904 2.699 ( 6.077 3.346 0.639) 6.966 2.763 ( -0.701 4.473 0.354) 4.542 2.956 ( 13.758 5.037 -6.302) 15.949 3.242 ( -12.041 1.469 -8.750) 14.957 4.565 ( 9.593 -2.998 0.633) 10.071 4.746 ( -7.152 -1.290 -0.320) 7.274 4.825 ( 5.203 8.044 0.313) 9.585 4.985 ( -9.133 9.914 -0.006) 13.480 7.539 ( 10.882 -4.524 2.359) 12.019 7.672 ( -2.024 -6.180 4.130) 7.704 26.779 ( 20.558 -21.419 0.103) 29.689 27.191 ( -19.968 -21.468 0.076) 29.319 27.794 ( 7.530 -1.751 -1.404) 7.857 28.002 ( -13.252 -1.947 -0.914) 13.426 29.230 ( 5.992 19.236 -1.400) 20.196 29.336 ( -4.779 17.426 -0.627) 18.080 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 18.577 18.577 -12.184) 28.960 1.920 ( 15.302 15.302 10.937) 24.247 2.119 ( 4.606 4.606 -5.944) 8.819 2.595 ( 7.576 7.576 -9.826) 14.537 2.793 ( 12.201 12.201 6.697) 18.509 2.999 ( 5.932 5.932 5.952) 10.286 4.022 ( -4.443 -4.443 3.657) 7.271 4.712 ( 6.400 6.400 0.605) 9.071 5.017 ( 3.478 3.478 -13.109) 14.001 6.019 ( 8.608 8.608 0.531) 12.185 6.502 ( 4.107 4.107 7.225) 9.270 6.561 ( 1.546 1.546 1.947) 2.928 25.301 ( -1.690 -1.690 0.804) 2.522 27.623 ( -0.719 -0.719 0.255) 1.048 28.190 ( -15.426 -15.426 -0.241) 21.817 28.334 ( 32.944 32.944 -12.529) 48.245 29.136 ( 4.094 4.094 0.702) 5.832 30.442 ( -29.503 -29.503 7.405) 42.375 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 22.913 16.858 -11.113) 30.540 2.205 ( 4.327 3.477 -3.170) 6.392 2.224 ( 14.453 12.806 9.174) 21.379 2.724 ( 5.321 10.379 -8.317) 14.325 2.991 ( 5.124 -0.392 7.756) 9.304 3.167 ( 10.387 6.398 5.017) 13.191 3.992 ( 2.044 -2.818 -0.088) 3.482 4.798 ( 2.833 11.875 0.082) 12.209 5.081 ( 1.207 -2.832 -9.217) 9.717 5.969 ( -9.699 21.885 1.102) 23.963 6.636 ( 8.728 0.761 2.356) 9.072 6.799 ( 18.667 -11.793 5.910) 22.858 25.365 ( 7.510 -11.512 0.753) 13.766 27.610 ( -0.477 -1.348 0.153) 1.438 27.859 ( -17.315 -19.738 -0.228) 26.257 28.831 ( 10.445 15.432 0.678) 18.647 29.151 ( 1.226 8.844 -5.906) 10.705 29.954 ( -15.883 -6.059 1.517) 17.067 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 20.876 12.966 -7.028) 25.560 2.311 ( 6.842 4.046 -2.654) 8.380 2.496 ( 12.064 10.095 6.926) 17.188 2.819 ( 4.178 10.127 -5.324) 12.181 3.004 ( -2.623 -0.278 11.899) 12.187 3.349 ( 6.207 2.357 -2.560) 7.116 4.103 ( 8.234 -3.048 -0.812) 8.817 4.853 ( 3.079 12.656 0.212) 13.027 5.034 ( -5.589 -3.404 -5.192) 8.354 5.730 ( -12.863 19.582 0.753) 23.441 6.882 ( 14.700 -0.465 1.313) 14.766 7.160 ( 15.819 -13.666 5.616) 21.646 25.584 ( 13.770 -18.528 0.535) 23.091 27.493 ( -18.828 -23.058 -0.130) 29.769 27.610 ( 0.595 -2.024 -0.158) 2.116 28.633 ( -19.770 -7.996 4.158) 21.727 29.354 ( 12.162 24.212 -7.315) 28.066 29.795 ( -2.609 11.052 -0.211) 11.358 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 11.866 7.245 2.314) 14.094 2.505 ( 11.263 4.384 -5.892) 13.446 2.685 ( 5.580 6.948 4.931) 10.185 2.883 ( 1.176 7.312 1.619) 7.581 2.959 ( 1.353 6.624 5.327) 8.607 3.396 ( -1.588 0.947 -6.676) 6.927 4.292 ( 9.904 -3.889 0.025) 10.640 4.871 ( -8.106 -4.307 -2.073) 9.411 4.942 ( 4.027 14.091 0.263) 14.658 5.472 ( -12.331 16.609 0.117) 20.686 7.183 ( 13.993 -3.969 1.430) 14.615 7.411 ( 8.589 -12.683 4.648) 16.007 25.905 ( 17.675 -22.951 0.318) 28.970 27.101 ( -19.889 -25.191 -0.031) 32.096 27.643 ( 2.913 -2.738 -0.614) 4.045 28.236 ( -18.017 -7.161 0.719) 19.401 29.552 ( 7.549 23.660 -3.602) 25.095 29.768 ( -1.001 17.320 -0.279) 17.351 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 8.300 4.150 6.607) 11.391 2.577 ( -5.040 2.276 5.037) 7.480 2.797 ( 6.711 6.216 0.716) 9.175 2.880 ( -1.530 6.666 2.045) 7.139 3.094 ( 10.041 8.110 -4.745) 13.751 3.292 ( -8.288 3.564 -7.877) 11.976 4.490 ( 9.605 -4.288 0.409) 10.527 4.683 ( -9.575 -4.115 -0.292) 10.426 5.064 ( 7.480 13.988 0.135) 15.863 5.243 ( -10.191 14.690 -0.135) 17.879 7.413 ( 8.207 -7.594 2.257) 11.407 7.498 ( -0.002 -10.586 3.424) 11.126 26.286 ( 19.747 -25.325 0.154) 32.114 26.693 ( -20.340 -26.004 0.050) 33.014 27.738 ( 6.821 -3.654 -0.964) 7.797 27.929 ( -12.240 -5.079 -0.744) 13.272 29.670 ( 4.380 22.376 -1.619) 22.858 29.736 ( -2.309 20.440 -0.640) 20.580 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 18.996 18.996 -7.831) 27.982 2.289 ( 4.935 4.935 -2.286) 7.344 2.480 ( 12.078 12.078 9.191) 19.397 2.920 ( 8.105 8.105 -8.847) 14.480 2.987 ( 0.315 0.315 11.091) 11.100 3.306 ( 6.480 6.480 -0.570) 9.182 3.974 ( 1.460 1.460 -0.236) 2.078 5.009 ( 7.946 7.946 0.423) 11.245 5.014 ( -3.510 -3.510 -6.558) 8.225 6.375 ( 8.605 8.605 0.337) 12.174 6.526 ( -2.523 -2.523 7.497) 8.303 6.736 ( 6.008 6.008 0.718) 8.527 25.232 ( -1.616 -1.616 0.834) 2.433 27.447 ( -20.884 -20.884 -0.265) 29.536 27.583 ( -1.238 -1.238 0.176) 1.759 28.758 ( -15.258 -15.258 5.542) 22.278 29.487 ( 18.556 18.556 -9.011) 27.746 29.939 ( 3.305 3.305 -0.047) 4.675 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 14.335 12.450 -1.913) 19.083 2.418 ( 8.447 6.746 -3.839) 11.471 2.703 ( 9.604 10.026 7.478) 15.769 2.981 ( 0.355 2.788 10.198) 10.578 3.058 ( 4.450 8.182 -4.718) 10.441 3.407 ( 3.273 3.053 -5.336) 6.964 4.057 ( 6.435 -1.174 0.140) 6.543 4.916 ( -5.815 -4.728 -3.453) 8.252 5.136 ( 4.608 11.005 0.458) 11.940 6.129 ( -16.523 18.363 1.993) 24.782 6.834 ( 16.587 -12.511 3.833) 21.127 6.913 ( 10.830 -1.146 0.926) 10.930 25.289 ( 6.950 -10.152 0.592) 12.318 27.020 ( -21.199 -23.395 -0.198) 31.572 27.566 ( -0.224 -2.127 0.078) 2.140 28.401 ( -18.235 -13.645 2.301) 22.891 29.800 ( 12.245 19.187 -5.613) 23.443 30.027 ( 4.477 11.194 -0.016) 12.057 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 7.836 6.858 4.168) 11.217 2.605 ( 7.357 5.086 -3.811) 9.722 2.843 ( 4.413 8.742 5.669) 11.315 3.006 ( 2.194 5.470 8.050) 9.977 3.140 ( 4.626 9.846 -3.578) 11.452 3.434 ( -0.623 2.715 -7.274) 7.789 4.214 ( 8.757 -3.562 0.291) 9.458 4.775 ( -8.098 -4.885 -1.404) 9.561 5.224 ( 4.754 12.830 0.489) 13.691 5.806 ( -14.948 15.181 0.532) 21.312 7.100 ( 10.148 -5.131 2.327) 11.607 7.139 ( 9.912 -11.925 2.173) 15.658 25.496 ( 13.180 -16.781 0.292) 21.340 26.595 ( -20.840 -24.442 -0.113) 32.121 27.582 ( 1.946 -3.154 -0.136) 3.709 28.061 ( -14.895 -9.625 0.415) 17.739 29.990 ( 6.880 19.103 -3.326) 20.574 30.099 ( 2.455 14.996 -0.199) 15.197 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 6.442 5.016 5.502) 9.846 2.634 ( -3.546 3.253 3.834) 6.153 2.943 ( 5.311 7.988 1.964) 9.791 3.018 ( -1.645 6.761 2.826) 7.510 3.263 ( 6.835 8.189 -3.605) 11.259 3.382 ( -4.448 5.046 -6.242) 9.177 4.401 ( 9.551 -4.284 0.179) 10.469 4.595 ( -9.500 -4.317 -0.289) 10.439 5.346 ( 7.618 12.946 0.102) 15.021 5.538 ( -11.449 13.462 -0.126) 17.672 7.251 ( 4.483 -7.993 2.090) 9.400 7.270 ( 2.793 -11.136 2.288) 11.707 25.808 ( 17.287 -21.291 0.076) 27.425 26.184 ( -19.677 -23.796 -0.040) 30.878 27.654 ( 5.430 -4.500 -0.352) 7.061 27.809 ( -10.027 -6.527 -0.308) 11.968 30.089 ( 3.145 18.561 -1.803) 18.912 30.122 ( -0.216 17.265 -0.791) 17.285 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 7.953 7.953 3.072) 11.659 2.578 ( 8.018 8.018 -4.550) 12.218 2.892 ( 8.382 8.382 6.979) 13.755 3.028 ( 3.076 3.076 10.842) 11.682 3.221 ( 6.529 6.529 -6.706) 11.412 3.463 ( 2.402 2.402 -6.797) 7.599 4.068 ( 2.553 2.553 0.746) 3.686 4.807 ( -5.786 -5.786 -1.764) 8.371 5.320 ( 7.027 7.027 0.627) 9.957 6.301 ( -7.835 -7.835 3.648) 11.665 6.690 ( 6.767 6.767 -0.157) 9.571 6.969 ( 4.440 4.440 1.674) 6.499 25.178 ( -0.943 -0.943 0.364) 1.383 26.557 ( -22.255 -22.255 -0.188) 31.474 27.530 ( -1.274 -1.274 0.260) 1.820 28.118 ( -13.724 -13.724 1.017) 19.435 30.120 ( 12.530 12.530 -4.145) 18.198 30.228 ( 8.417 8.417 -0.032) 11.903 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 6.193 6.212 4.468) 9.845 2.696 ( 3.102 3.724 -0.824) 4.916 3.024 ( 4.803 8.454 5.583) 11.212 3.110 ( 4.058 4.827 6.518) 9.069 3.320 ( 4.033 7.558 -5.057) 9.948 3.498 ( 0.733 3.286 -6.190) 7.047 4.163 ( 6.794 -0.992 0.568) 6.889 4.680 ( -7.031 -4.537 -0.575) 8.388 5.435 ( 5.118 7.899 0.516) 9.426 6.020 ( -15.193 4.213 1.130) 15.807 6.913 ( 10.841 -5.826 0.665) 12.325 7.064 ( 4.366 -0.985 1.783) 4.818 25.241 ( 6.876 -8.367 0.080) 10.830 26.127 ( -20.155 -21.550 -0.171) 29.507 27.522 ( 0.666 -2.545 0.336) 2.652 27.864 ( -11.132 -9.542 0.402) 14.668 30.314 ( 6.952 12.961 -2.935) 14.998 30.362 ( 4.832 10.871 -0.386) 11.902 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 4.923 5.086 4.295) 8.280 2.703 ( -2.068 3.429 2.757) 4.862 3.104 ( 3.234 7.523 3.403) 8.867 3.146 ( -0.557 5.762 3.245) 6.637 3.408 ( 4.464 5.900 -3.547) 8.205 3.481 ( -2.407 4.380 -4.326) 6.610 4.331 ( 9.292 -2.265 0.223) 9.566 4.519 ( -8.879 -3.094 -0.016) 9.402 5.555 ( 7.314 7.303 0.114) 10.337 5.745 ( -11.615 6.232 0.028) 13.181 7.077 ( 5.125 -6.739 1.192) 8.549 7.120 ( 0.672 -4.816 1.569) 5.110 25.444 ( 12.839 -14.494 -0.102) 19.363 25.749 ( -17.127 -18.948 -0.162) 25.542 27.564 ( 3.673 -4.160 0.301) 5.558 27.676 ( -7.413 -6.388 0.252) 9.789 30.409 ( 2.590 13.002 -1.908) 13.394 30.423 ( 1.168 12.347 -1.039) 12.445 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 5.345 5.345 4.088) 8.594 2.753 ( 1.843 1.843 0.900) 2.758 3.162 ( 4.993 4.993 5.450) 8.919 3.198 ( 3.698 3.698 4.291) 6.765 3.436 ( 4.042 4.042 -5.084) 7.650 3.550 ( 1.351 1.351 -4.211) 4.624 4.193 ( 4.196 4.196 0.725) 5.978 4.586 ( -4.953 -4.953 0.174) 7.006 5.552 ( 4.312 4.312 0.363) 6.110 5.963 ( -7.997 -7.997 0.715) 11.332 6.913 ( 4.231 4.231 -0.108) 5.985 7.064 ( 0.471 0.471 1.588) 1.722 25.156 ( -0.196 -0.196 -0.151) 0.315 25.731 ( -17.522 -17.522 -0.229) 24.781 27.486 ( -0.866 -0.866 0.690) 1.405 27.687 ( -7.700 -7.700 0.575) 10.904 30.518 ( 7.317 7.317 -2.461) 10.637 30.536 ( 6.369 6.369 -0.793) 9.041 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 3.429 4.112 3.201) 6.238 2.766 ( -0.695 2.604 2.057) 3.390 3.232 ( 2.109 4.828 4.488) 6.921 3.246 ( 0.815 3.978 3.775) 5.545 3.500 ( 2.638 3.287 -4.171) 5.930 3.545 ( -1.577 1.795 -3.458) 4.203 4.320 ( 7.542 1.208 0.829) 7.683 4.469 ( -6.768 -1.986 0.701) 7.088 5.642 ( 5.305 1.863 0.024) 5.622 5.782 ( -8.553 -1.875 -0.003) 8.756 7.010 ( 4.150 -0.370 0.393) 4.185 7.062 ( -1.072 -1.236 1.051) 1.945 25.226 ( 6.844 -7.080 -0.276) 9.851 25.425 ( -12.667 -13.041 -0.282) 18.182 27.494 ( 1.740 -2.677 0.838) 3.301 27.560 ( -4.834 -4.898 0.771) 6.924 30.615 ( 2.472 7.501 -1.917) 8.127 30.620 ( 1.951 7.226 -1.337) 7.603 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 1.986 1.986 2.356) 3.666 2.800 ( 0.634 0.634 1.924) 2.123 3.296 ( 1.664 1.664 4.830) 5.373 3.301 ( 1.272 1.272 4.413) 4.765 3.546 ( 1.363 1.363 -4.358) 4.766 3.560 ( -0.091 -0.091 -3.901) 3.903 4.368 ( 3.096 3.096 1.539) 4.641 4.427 ( -2.465 -2.465 1.474) 3.784 5.666 ( 1.361 1.361 -0.207) 1.936 5.716 ( -3.542 -3.542 -0.238) 5.014 7.029 ( 1.445 1.445 0.297) 2.065 7.050 ( -0.557 -0.557 0.584) 0.980 25.155 ( 0.050 0.050 -0.369) 0.376 25.225 ( -6.718 -6.718 -0.364) 9.508 27.462 ( -0.295 -0.295 1.126) 1.200 27.484 ( -2.462 -2.462 1.096) 3.650 30.715 ( 2.460 2.460 -1.819) 3.926 30.716 ( 2.332 2.332 -1.617) 3.673 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 0.000 0.000) 0.000 1.179 ( -0.000 0.000 0.000) 0.000 1.179 ( -0.000 -0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.449 ( -0.000 -0.000 0.000) 0.000 4.463 ( -0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.598 ( -0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 25.384 ( -0.000 0.000 0.000) 0.000 25.384 ( 0.000 0.000 0.000) 0.000 27.645 ( 0.000 0.000 0.000) 0.000 28.832 ( -0.000 0.000 0.000) 0.000 28.832 ( -0.000 0.000 0.000) 0.000 32.920 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -17.386 0.000 0.000) 17.386 1.313 ( 12.386 0.000 0.000) 12.386 1.488 ( 24.047 0.000 0.000) 24.047 2.142 ( 2.941 0.000 0.000) 2.941 2.368 ( 20.736 0.000 -0.000) 20.736 2.482 ( 4.418 0.000 0.000) 4.418 4.464 ( 0.088 0.000 0.000) 0.088 4.564 ( 9.314 0.000 0.000) 9.314 4.773 ( -22.273 0.000 -0.000) 22.273 5.575 ( -2.337 0.000 0.000) 2.337 6.039 ( 29.626 0.000 0.000) 29.626 6.720 ( -4.928 0.000 0.000) 4.928 25.441 ( 5.659 0.000 0.000) 5.659 25.921 ( 47.302 0.000 0.000) 47.302 27.644 ( -0.010 0.000 0.000) 0.010 28.789 ( -4.234 0.000 0.000) 4.234 28.844 ( 1.078 0.000 0.000) 1.078 32.447 ( -43.089 0.000 0.000) 43.089 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 1.319 0.000 0.000) 1.319 1.631 ( 17.886 0.000 0.000) 17.886 1.899 ( 13.654 0.000 0.000) 13.654 2.227 ( 5.317 0.000 0.000) 5.317 2.693 ( 16.816 0.000 -0.000) 16.816 2.812 ( 21.230 0.000 0.000) 21.230 4.375 ( -16.454 0.000 0.000) 16.454 4.467 ( 0.334 0.000 0.000) 0.334 4.795 ( 12.235 0.000 -0.000) 12.235 5.504 ( -4.581 0.000 0.000) 4.581 6.628 ( -2.791 0.000 -0.000) 2.791 6.636 ( 28.366 0.000 0.000) 28.366 25.609 ( 10.870 0.000 0.000) 10.870 26.989 ( 52.107 0.000 0.000) 52.107 27.645 ( 0.147 0.000 0.000) 0.147 28.661 ( -8.331 0.000 0.000) 8.331 28.866 ( 0.774 0.000 0.000) 0.774 31.390 ( -56.409 0.000 0.000) 56.409 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 25.161 0.000 0.000) 25.161 1.999 ( 17.866 0.000 0.000) 17.866 2.077 ( 6.113 0.000 0.000) 6.113 2.350 ( 6.699 0.000 0.000) 6.699 3.064 ( 16.817 0.000 -0.000) 16.817 3.157 ( 10.940 0.000 0.000) 10.940 4.139 ( -5.677 0.000 0.000) 5.677 4.480 ( 1.008 0.000 0.000) 1.008 4.999 ( 6.579 0.000 0.000) 6.579 5.391 ( -6.610 0.000 0.000) 6.610 6.661 ( 7.054 0.000 0.000) 7.054 7.159 ( 22.950 0.000 0.000) 22.950 25.875 ( 15.229 0.000 0.000) 15.229 27.634 ( 1.030 0.000 0.000) 1.030 27.906 ( 35.368 0.000 0.000) 35.368 28.454 ( -12.145 0.000 0.000) 12.145 28.854 ( -2.820 0.000 0.000) 2.820 30.321 ( -46.822 0.000 0.000) 46.822 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 29.511 0.000 0.000) 29.511 2.197 ( 6.354 0.000 0.000) 6.354 2.330 ( 14.464 0.000 0.000) 14.464 2.489 ( 6.792 0.000 0.000) 6.792 3.208 ( -4.967 0.000 0.000) 4.967 3.304 ( 6.215 0.000 0.000) 6.215 4.177 ( 8.239 0.000 0.000) 8.239 4.514 ( 2.477 0.000 0.000) 2.477 5.037 ( -2.374 0.000 0.000) 2.374 5.240 ( -8.231 0.000 0.000) 8.231 6.916 ( 17.125 0.000 0.000) 17.125 7.548 ( 15.269 0.000 0.000) 15.269 26.217 ( 18.433 0.000 0.000) 18.433 27.647 ( 0.977 0.000 0.000) 0.977 28.174 ( -15.505 0.000 0.000) 15.505 28.473 ( 21.159 0.000 0.000) 21.159 28.702 ( -13.444 0.000 0.000) 13.444 29.580 ( -25.106 0.000 0.000) 25.106 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 27.609 0.000 0.000) 27.609 2.342 ( 7.967 0.000 0.000) 7.967 2.569 ( 8.970 0.000 0.000) 8.970 2.615 ( 5.354 0.000 0.000) 5.354 3.038 ( -10.088 0.000 0.000) 10.088 3.305 ( -5.974 0.000 -0.000) 5.974 4.390 ( 11.415 0.000 0.000) 11.415 4.586 ( 4.842 0.000 0.000) 4.842 4.939 ( -6.563 0.000 0.000) 6.563 5.063 ( -9.147 0.000 0.000) 9.147 7.291 ( 18.470 0.000 0.000) 18.470 7.765 ( 6.014 0.000 0.000) 6.014 26.611 ( 20.305 0.000 0.000) 20.305 27.686 ( 3.221 0.000 0.000) 3.221 27.832 ( -18.216 0.000 0.000) 18.216 28.344 ( -19.173 0.000 0.000) 19.173 28.799 ( 12.042 0.000 0.000) 12.042 29.267 ( -8.939 0.000 0.000) 8.939 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 8.091 0.000 -0.000) 8.091 2.519 ( 14.945 0.000 0.000) 14.945 2.689 ( 2.893 0.000 0.000) 2.893 2.694 ( 2.137 0.000 0.000) 2.137 2.873 ( -2.087 0.000 0.000) 2.087 3.083 ( -14.869 0.000 -0.000) 14.869 4.608 ( 9.917 0.000 0.000) 9.917 4.711 ( 7.377 0.000 0.000) 7.377 4.790 ( -8.117 0.000 0.000) 8.117 4.878 ( -8.953 0.000 0.000) 8.953 7.615 ( 12.830 0.000 0.000) 12.830 7.787 ( -3.864 0.000 0.000) 3.864 27.028 ( 20.815 0.000 0.000) 20.815 27.443 ( -20.059 0.000 0.000) 20.059 27.791 ( 7.541 0.000 0.000) 7.541 28.004 ( -13.784 0.000 0.000) 13.784 28.992 ( 7.598 0.000 0.000) 7.598 29.126 ( -6.157 0.000 0.000) 6.157 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -10.101 -10.101 0.000) 14.285 1.481 ( 13.093 13.093 0.000) 18.516 1.652 ( 15.048 15.048 0.000) 21.281 2.206 ( 4.421 4.421 0.000) 6.252 2.523 ( 14.727 14.727 -0.000) 20.827 2.526 ( 5.237 5.237 0.000) 7.406 4.527 ( 3.179 3.179 0.000) 4.496 4.561 ( -15.755 -15.755 0.000) 22.281 4.601 ( 6.055 6.055 -0.000) 8.563 5.721 ( 5.785 5.785 0.000) 8.181 6.158 ( 14.891 14.891 0.000) 21.059 6.674 ( -3.858 -3.858 0.000) 5.456 25.363 ( -0.964 -0.964 0.000) 1.363 26.478 ( 44.085 44.085 0.000) 62.345 27.643 ( -0.141 -0.141 0.000) 0.199 28.667 ( -8.081 -8.081 0.000) 11.429 28.932 ( 4.675 4.675 0.000) 6.611 32.044 ( -36.954 -36.954 0.000) 52.260 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 9.661 5.842 0.000) 11.290 1.779 ( 16.105 13.164 0.000) 20.800 1.945 ( 11.077 4.276 0.000) 11.874 2.302 ( 5.250 6.409 0.000) 8.284 2.735 ( 15.208 4.279 -0.000) 15.799 2.878 ( 18.137 6.466 0.000) 19.255 4.259 ( -12.877 -9.285 0.000) 15.875 4.554 ( 0.817 7.814 0.000) 7.856 4.805 ( 11.555 1.110 0.000) 11.608 5.709 ( -4.875 17.137 0.000) 17.816 6.598 ( 24.887 -3.225 0.000) 25.095 6.605 ( -1.729 -1.853 0.000) 2.534 25.443 ( 8.131 -10.734 0.000) 13.466 27.428 ( 45.202 35.735 0.000) 57.621 27.641 ( 0.358 -0.285 0.000) 0.458 28.478 ( -10.710 -13.079 0.000) 16.905 29.007 ( 2.433 8.716 0.000) 9.049 31.127 ( -49.406 -24.355 0.000) 55.082 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 25.516 11.066 0.000) 27.812 2.094 ( 8.917 4.065 0.000) 9.799 2.121 ( 13.270 8.943 0.000) 16.003 2.419 ( 6.239 6.305 0.000) 8.870 3.062 ( 14.858 0.039 -0.000) 14.858 3.176 ( 9.324 1.874 0.000) 9.511 4.082 ( -3.374 -4.668 0.000) 5.760 4.576 ( 1.466 8.846 0.000) 8.966 4.994 ( 5.814 -0.506 0.000) 5.836 5.571 ( -8.319 16.370 0.000) 18.363 6.655 ( 7.516 -0.388 0.000) 7.526 7.082 ( 22.051 -7.499 0.000) 23.291 25.669 ( 13.880 -16.055 0.000) 21.223 27.632 ( -0.061 -0.570 0.000) 0.573 28.230 ( 32.177 27.606 -0.000) 42.396 28.233 ( -13.560 -16.875 0.000) 21.648 29.003 ( -4.051 9.250 0.000) 10.098 30.195 ( -39.885 -11.265 0.000) 41.446 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 28.237 9.591 0.000) 29.821 2.219 ( 6.182 2.101 0.000) 6.529 2.418 ( 13.371 8.266 0.000) 15.720 2.547 ( 6.205 5.473 0.000) 8.274 3.213 ( -4.628 0.641 0.000) 4.672 3.277 ( 5.775 -2.282 0.000) 6.209 4.147 ( 8.666 -2.506 0.000) 9.021 4.618 ( 2.790 9.625 0.000) 10.021 5.019 ( -2.875 -1.743 0.000) 3.363 5.385 ( -9.855 13.507 0.000) 16.720 6.908 ( 16.555 -0.629 0.000) 16.567 7.463 ( 15.266 -8.284 0.000) 17.369 25.990 ( 17.618 -18.939 0.000) 25.866 27.638 ( 0.797 -0.987 0.000) 1.269 27.931 ( -16.224 -19.402 0.000) 25.292 28.741 ( 19.169 23.023 0.000) 29.958 28.776 ( -18.865 2.042 -0.000) 18.975 29.619 ( -16.365 4.873 0.000) 17.075 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 25.809 6.601 -0.000) 26.640 2.357 ( 7.525 1.588 0.000) 7.690 2.642 ( 8.481 6.768 0.000) 10.850 2.658 ( 4.487 4.185 0.000) 6.136 3.062 ( -8.696 2.449 0.000) 9.034 3.285 ( -4.901 -1.671 -0.000) 5.178 4.360 ( 11.151 -2.692 0.000) 11.471 4.692 ( 4.535 9.822 0.000) 10.818 4.914 ( -6.690 -2.418 0.000) 7.114 5.181 ( -10.124 11.065 0.000) 14.997 7.265 ( 17.396 -2.403 0.000) 17.561 7.685 ( 6.491 -7.760 0.000) 10.117 26.371 ( 19.792 -20.571 0.000) 28.546 27.581 ( -18.398 -20.848 0.000) 27.805 27.674 ( 3.120 -1.268 0.000) 3.368 28.346 ( -20.744 -1.975 0.000) 20.838 29.038 ( 11.021 20.633 0.000) 23.391 29.428 ( -5.590 14.286 0.000) 15.341 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 7.366 0.624 -0.000) 7.392 2.542 ( 11.718 2.115 0.000) 11.907 2.722 ( 3.167 2.992 0.000) 4.357 2.755 ( 2.522 5.944 0.000) 6.457 2.932 ( -1.292 5.557 0.000) 5.706 3.097 ( -12.576 1.512 -0.000) 12.666 4.573 ( 9.638 -3.102 0.000) 10.125 4.743 ( -5.922 -1.235 0.000) 6.049 4.829 ( 4.851 7.905 0.000) 9.275 4.985 ( -9.086 9.832 0.000) 13.388 7.568 ( 11.767 -4.566 0.000) 12.622 7.720 ( -3.040 -6.450 0.000) 7.130 26.781 ( 20.534 -21.369 0.000) 29.636 27.192 ( -19.959 -21.461 0.000) 29.307 27.778 ( 7.497 -1.563 0.000) 7.658 27.992 ( -13.986 -1.953 0.000) 14.121 29.213 ( 6.817 19.122 0.000) 20.301 29.329 ( -4.935 17.469 0.000) 18.153 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 18.547 18.547 0.000) 26.230 2.052 ( 5.951 5.951 0.000) 8.417 2.085 ( 15.456 15.456 0.000) 21.858 2.443 ( 6.982 6.982 0.000) 9.875 2.873 ( 9.254 9.254 -0.000) 13.087 3.057 ( 10.201 10.201 0.000) 14.426 4.077 ( -7.603 -7.603 0.000) 10.752 4.719 ( 6.239 6.239 0.000) 8.823 4.862 ( 5.392 5.392 0.000) 7.625 6.025 ( 8.670 8.670 0.000) 12.262 6.582 ( 5.610 5.610 0.000) 7.934 6.582 ( 0.466 0.466 -0.000) 0.659 25.310 ( -1.604 -1.604 0.000) 2.268 27.627 ( -0.726 -0.726 0.000) 1.026 28.188 ( -15.464 -15.464 0.000) 21.869 28.198 ( 36.631 36.631 0.000) 51.804 29.145 ( 3.853 3.853 0.000) 5.449 30.518 ( -32.559 -32.559 0.000) 46.045 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 24.571 18.748 0.000) 30.906 2.167 ( 5.492 4.213 0.000) 6.922 2.382 ( 13.681 14.404 0.000) 19.866 2.577 ( 6.245 8.597 0.000) 10.626 3.077 ( 9.815 1.744 -0.000) 9.969 3.228 ( 5.100 3.069 0.000) 5.952 3.993 ( 0.257 -3.376 0.000) 3.386 4.796 ( 2.695 11.658 0.000) 11.965 4.978 ( 3.787 -1.059 0.000) 3.932 5.980 ( -9.644 22.423 0.000) 24.409 6.662 ( 8.014 1.627 0.000) 8.177 6.868 ( 18.696 -13.208 0.000) 22.891 25.373 ( 7.411 -11.327 0.000) 13.536 27.612 ( -0.605 -1.289 0.000) 1.424 27.856 ( -17.275 -19.810 0.000) 26.284 28.839 ( 26.188 29.753 0.000) 39.637 29.087 ( -12.003 -3.624 0.000) 12.538 29.967 ( -18.127 -7.837 0.000) 19.748 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 24.819 15.441 0.000) 29.230 2.280 ( 5.860 3.872 0.000) 7.024 2.634 ( 11.030 12.166 0.000) 16.422 2.694 ( 5.179 8.575 0.000) 10.017 3.230 ( 4.626 -2.014 -0.000) 5.046 3.236 ( -3.547 1.643 0.000) 3.909 4.093 ( 8.630 -2.513 0.000) 8.988 4.854 ( 3.235 11.412 0.000) 11.862 4.978 ( -3.548 -1.078 0.000) 3.708 5.738 ( -13.201 20.148 0.000) 24.088 6.898 ( 14.510 -0.071 0.000) 14.510 7.225 ( 15.419 -14.906 0.000) 21.446 25.590 ( 13.638 -18.391 0.000) 22.896 27.492 ( -18.767 -23.132 0.000) 29.788 27.608 ( 0.354 -1.867 0.000) 1.901 28.690 ( -23.448 -9.877 0.000) 25.443 29.260 ( 15.989 25.888 0.000) 30.427 29.791 ( -2.630 11.222 0.000) 11.526 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 20.883 10.234 -0.000) 23.256 2.407 ( 6.725 3.338 0.000) 7.508 2.775 ( 2.518 7.134 0.000) 7.566 2.819 ( 7.021 10.082 0.000) 12.286 3.138 ( -4.922 4.956 0.000) 6.985 3.252 ( -2.402 -1.292 -0.000) 2.727 4.293 ( 10.331 -3.766 0.000) 10.996 4.847 ( -7.183 -4.026 0.000) 8.234 4.946 ( 4.446 14.301 0.000) 14.976 5.473 ( -12.597 16.746 0.000) 20.955 7.201 ( 14.291 -3.732 0.000) 14.771 7.464 ( 7.955 -13.617 0.000) 15.770 25.909 ( 17.561 -22.897 0.000) 28.856 27.101 ( -19.837 -25.250 0.000) 32.110 27.635 ( 2.644 -2.469 0.000) 3.618 28.245 ( -19.480 -7.480 0.000) 20.867 29.509 ( 9.191 23.807 0.000) 25.520 29.764 ( -1.066 17.461 0.000) 17.494 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 6.293 2.342 -0.000) 6.714 2.595 ( 5.355 2.981 0.000) 6.129 2.820 ( 4.749 6.714 0.000) 8.223 2.901 ( 0.367 7.917 0.000) 7.925 3.080 ( -0.135 8.629 0.000) 8.630 3.151 ( -6.362 3.934 -0.000) 7.480 4.495 ( 9.543 -4.442 0.000) 10.526 4.680 ( -8.813 -4.131 0.000) 9.733 5.066 ( 7.235 13.940 0.000) 15.706 5.241 ( -10.150 14.634 0.000) 17.809 7.440 ( 8.781 -7.690 0.000) 11.673 7.538 ( -0.686 -11.105 0.000) 11.126 26.288 ( 19.668 -25.330 0.000) 32.069 26.694 ( -20.289 -26.041 0.000) 33.012 27.727 ( 6.733 -3.335 0.000) 7.513 27.920 ( -12.672 -4.894 0.000) 13.584 29.651 ( 5.202 22.253 0.000) 22.853 29.729 ( -2.672 20.391 0.000) 20.565 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 21.420 21.420 0.000) 30.293 2.262 ( 5.113 5.113 0.000) 7.230 2.660 ( 12.510 12.510 0.000) 17.691 2.744 ( 7.600 7.600 0.000) 10.749 3.134 ( 3.593 3.593 -0.000) 5.081 3.279 ( 1.390 1.390 0.000) 1.965 3.971 ( 1.609 1.609 0.000) 2.276 4.939 ( -1.674 -1.674 0.000) 2.367 5.014 ( 7.993 7.993 0.000) 11.303 6.379 ( 8.455 8.455 0.000) 11.957 6.614 ( -3.611 -3.611 0.000) 5.107 6.741 ( 6.489 6.489 0.000) 9.177 25.241 ( -1.688 -1.688 0.000) 2.388 27.444 ( -20.867 -20.867 0.000) 29.510 27.585 ( -1.259 -1.259 0.000) 1.781 28.836 ( -18.765 -18.765 0.000) 26.538 29.369 ( 22.159 22.159 0.000) 31.337 29.937 ( 3.311 3.311 0.000) 4.683 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 19.697 16.398 0.000) 25.629 2.371 ( 5.640 5.048 0.000) 7.569 2.874 ( 5.075 8.876 -0.000) 10.225 2.879 ( 9.092 11.468 0.000) 14.635 3.204 ( 2.909 -0.431 -0.000) 2.941 3.277 ( -1.212 2.312 0.000) 2.610 4.058 ( 6.619 -0.658 0.000) 6.652 4.877 ( -4.378 -3.826 0.000) 5.814 5.141 ( 4.730 11.243 0.000) 12.198 6.150 ( -17.255 19.307 0.000) 25.894 6.886 ( 16.683 -17.517 0.000) 24.191 6.917 ( 10.399 2.195 0.000) 10.628 25.296 ( 6.773 -10.221 0.000) 12.261 27.018 ( -21.148 -23.404 0.000) 31.543 27.567 ( -0.325 -1.997 0.000) 2.023 28.430 ( -19.904 -14.721 0.000) 24.756 29.732 ( 14.010 20.215 0.000) 24.595 30.027 ( 4.495 11.300 0.000) 12.161 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 5.998 4.692 -0.000) 7.615 2.498 ( 13.634 9.395 0.000) 16.558 2.941 ( 1.629 9.118 0.000) 9.263 3.024 ( 4.927 9.656 0.000) 10.841 3.240 ( 0.726 0.162 0.000) 0.744 3.257 ( -0.305 6.561 -0.000) 6.568 4.218 ( 8.758 -3.408 0.000) 9.398 4.759 ( -7.234 -4.417 0.000) 8.476 5.230 ( 4.631 12.871 0.000) 13.679 5.812 ( -15.591 15.521 0.000) 22.000 7.128 ( 9.579 -3.127 0.000) 10.076 7.164 ( 10.371 -15.029 0.000) 18.260 25.500 ( 13.022 -16.865 0.000) 21.307 26.593 ( -20.796 -24.480 0.000) 32.120 27.580 ( 1.802 -2.862 0.000) 3.382 28.066 ( -15.636 -9.728 0.000) 18.416 29.950 ( 7.986 19.307 0.000) 20.894 30.097 ( 2.228 14.970 0.000) 15.135 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 5.110 3.676 -0.000) 6.295 2.659 ( 1.538 3.272 0.000) 3.615 2.982 ( 3.618 8.900 0.000) 9.608 3.055 ( -1.954 7.129 0.000) 7.392 3.253 ( 0.809 5.758 0.000) 5.814 3.261 ( 0.190 8.780 -0.000) 8.782 4.402 ( 9.405 -4.372 0.000) 10.372 4.592 ( -9.089 -4.262 0.000) 10.039 5.347 ( 7.341 12.948 0.000) 14.884 5.536 ( -11.507 13.523 0.000) 17.756 7.276 ( 4.546 -8.014 0.000) 9.214 7.297 ( 2.688 -11.995 0.000) 12.293 25.808 ( 17.192 -21.376 0.000) 27.431 26.183 ( -19.629 -23.861 0.000) 30.897 27.650 ( 5.349 -4.113 0.000) 6.748 27.805 ( -10.211 -6.223 0.000) 11.958 30.068 ( 3.876 18.474 0.000) 18.877 30.113 ( -0.684 17.147 0.000) 17.161 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 12.882 12.882 -0.000) 18.218 2.480 ( 5.584 5.584 0.000) 7.897 3.035 ( 6.575 6.575 0.000) 9.299 3.081 ( 8.348 8.348 0.000) 11.806 3.211 ( 0.976 0.976 0.000) 1.380 3.328 ( 2.800 2.800 0.000) 3.959 4.076 ( 2.658 2.658 0.000) 3.759 4.788 ( -4.930 -4.930 0.000) 6.972 5.327 ( 7.048 7.048 0.000) 9.967 6.343 ( -8.920 -8.920 0.000) 12.615 6.688 ( 6.678 6.678 0.000) 9.444 6.989 ( 4.640 4.640 0.000) 6.561 25.183 ( -1.115 -1.115 0.000) 1.577 26.555 ( -22.242 -22.242 0.000) 31.455 27.533 ( -1.195 -1.195 0.000) 1.689 28.130 ( -14.294 -14.294 0.000) 20.215 30.070 ( 13.331 13.331 0.000) 18.853 30.228 ( 8.312 8.312 0.000) 11.755 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 5.349 5.267 -0.000) 7.507 2.656 ( 6.697 6.079 0.000) 9.045 3.126 ( 2.578 8.527 0.000) 8.908 3.190 ( 1.601 6.270 0.000) 6.471 3.262 ( 4.866 2.338 0.000) 5.399 3.390 ( 2.844 6.216 0.000) 6.836 4.170 ( 6.571 -0.861 0.000) 6.627 4.673 ( -6.559 -4.073 0.000) 7.720 5.442 ( 4.954 7.869 0.000) 9.298 6.033 ( -16.272 4.451 0.000) 16.870 6.921 ( 11.230 -6.956 0.000) 13.210 7.086 ( 4.313 -0.953 0.000) 4.417 25.242 ( 6.730 -8.514 0.000) 10.853 26.125 ( -20.151 -21.582 0.000) 29.527 27.526 ( 0.674 -2.291 0.000) 2.388 27.869 ( -11.336 -9.488 0.000) 14.783 30.279 ( 7.612 13.216 0.000) 15.251 30.358 ( 4.526 10.695 0.000) 11.613 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 3.714 4.144 -0.000) 5.565 2.725 ( 0.384 3.206 0.000) 3.229 3.162 ( 1.437 8.441 0.000) 8.562 3.189 ( -1.021 6.086 0.000) 6.171 3.362 ( 4.227 4.613 0.000) 6.257 3.415 ( -0.723 6.050 -0.000) 6.093 4.333 ( 9.161 -2.081 0.000) 9.394 4.518 ( -8.699 -2.795 0.000) 9.136 5.557 ( 7.073 7.294 0.000) 10.160 5.745 ( -11.834 6.321 0.000) 13.416 7.092 ( 5.376 -7.405 0.000) 9.150 7.139 ( 0.488 -5.091 0.000) 5.114 25.442 ( 12.772 -14.607 0.000) 19.403 25.747 ( -17.115 -19.022 0.000) 25.588 27.568 ( 3.634 -3.795 0.000) 5.255 27.679 ( -7.419 -6.057 0.000) 9.577 30.386 ( 3.154 12.965 0.000) 13.343 30.411 ( 0.708 12.184 0.000) 12.204 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 4.546 4.546 -0.000) 6.429 2.748 ( 3.142 3.142 0.000) 4.443 3.259 ( 4.352 4.352 0.000) 6.155 3.265 ( 2.150 2.150 0.000) 3.041 3.343 ( 4.719 4.719 -0.000) 6.673 3.487 ( 2.786 2.786 0.000) 3.940 4.202 ( 4.266 4.266 0.000) 6.034 4.589 ( -4.560 -4.560 0.000) 6.449 5.557 ( 4.148 4.148 0.000) 5.867 5.972 ( -8.533 -8.533 0.000) 12.068 6.912 ( 4.336 4.336 0.000) 6.132 7.083 ( 0.232 0.232 0.000) 0.328 25.155 ( -0.307 -0.307 0.000) 0.434 25.728 ( -17.558 -17.558 0.000) 24.830 27.494 ( -0.713 -0.713 0.000) 1.008 27.694 ( -7.576 -7.576 0.000) 10.715 30.488 ( 7.620 7.620 0.000) 10.776 30.527 ( 6.079 6.079 0.000) 8.597 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 2.342 3.415 -0.000) 4.141 2.784 ( 0.469 2.516 0.000) 2.559 3.299 ( 1.187 4.701 0.000) 4.848 3.307 ( 0.673 5.568 0.000) 5.608 3.432 ( 3.955 2.379 0.000) 4.615 3.494 ( -1.801 1.703 -0.000) 2.479 4.329 ( 7.595 1.696 0.000) 7.782 4.478 ( -6.575 -1.468 0.000) 6.737 5.642 ( 5.128 1.751 0.000) 5.418 5.782 ( -8.762 -1.992 0.000) 8.985 7.014 ( 4.534 -0.616 0.000) 4.576 7.075 ( -1.439 -1.544 0.000) 2.110 25.222 ( 6.809 -7.163 0.000) 9.883 25.421 ( -12.687 -13.104 0.000) 18.239 27.503 ( 1.760 -2.424 0.000) 2.996 27.569 ( -4.744 -4.637 0.000) 6.634 30.593 ( 2.815 7.526 0.000) 8.035 30.605 ( 1.605 7.049 0.000) 7.230 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( 1.432 1.432 -0.000) 2.025 2.821 ( 0.917 0.917 0.000) 1.296 3.371 ( 2.165 2.165 0.000) 3.062 3.379 ( 1.508 1.508 0.000) 2.132 3.469 ( 1.540 1.540 -0.000) 2.177 3.496 ( -1.001 -1.001 -0.000) 1.416 4.387 ( 3.352 3.352 0.000) 4.740 4.445 ( -2.160 -2.160 0.000) 3.055 5.663 ( 1.245 1.245 0.000) 1.761 5.713 ( -3.636 -3.636 0.000) 5.143 7.032 ( 1.532 1.532 0.000) 2.167 7.056 ( -0.789 -0.789 0.000) 1.116 25.151 ( 0.026 0.026 0.000) 0.036 25.220 ( -6.747 -6.747 0.000) 9.542 27.476 ( -0.217 -0.217 0.000) 0.307 27.497 ( -2.352 -2.352 0.000) 3.326 30.694 ( 2.554 2.554 0.000) 3.611 30.697 ( 2.182 2.182 0.000) 3.085 =================== 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 3/18252 10.0 219.238 219.238 64.157 -0.000 0.000 0.000 3/18252 20.0 95.901 95.901 20.938 -0.000 -0.000 0.000 3/18252 30.0 53.174 53.174 12.467 -0.000 -0.000 0.000 3/18252 40.0 36.049 36.049 9.221 -0.000 0.000 0.000 3/18252 50.0 26.984 26.984 7.318 -0.000 0.000 0.000 3/18252 60.0 21.490 21.490 6.041 0.000 0.000 0.000 3/18252 70.0 17.864 17.864 5.132 0.000 0.000 0.000 3/18252 80.0 15.314 15.314 4.458 0.000 0.000 0.000 3/18252 90.0 13.426 13.426 3.941 0.000 0.000 0.000 3/18252 100.0 11.972 11.972 3.533 0.000 0.000 0.000 3/18252 110.0 10.816 10.816 3.203 0.000 0.000 0.000 3/18252 120.0 9.872 9.872 2.930 0.000 0.000 0.000 3/18252 130.0 9.085 9.085 2.700 0.000 0.000 0.000 3/18252 140.0 8.419 8.419 2.505 0.000 0.000 0.000 3/18252 150.0 7.845 7.845 2.335 0.000 0.000 0.000 3/18252 160.0 7.346 7.346 2.187 0.000 0.000 0.000 3/18252 170.0 6.907 6.907 2.057 0.000 0.000 0.000 3/18252 180.0 6.517 6.517 1.941 0.000 0.000 0.000 3/18252 190.0 6.169 6.169 1.837 0.000 0.000 0.000 3/18252 200.0 5.856 5.856 1.743 0.000 0.000 0.000 3/18252 210.0 5.573 5.573 1.658 0.000 0.000 0.000 3/18252 220.0 5.316 5.316 1.581 0.000 0.000 0.000 3/18252 230.0 5.080 5.080 1.510 0.000 0.000 0.000 3/18252 240.0 4.865 4.865 1.445 0.000 0.000 0.000 3/18252 250.0 4.667 4.667 1.386 0.000 0.000 0.000 3/18252 260.0 4.483 4.483 1.331 0.000 0.000 0.000 3/18252 270.0 4.314 4.314 1.279 0.000 0.000 0.000 3/18252 280.0 4.157 4.157 1.232 0.000 0.000 0.000 3/18252 290.0 4.010 4.010 1.188 0.000 0.000 0.000 3/18252 300.0 3.873 3.873 1.147 0.000 0.000 0.000 3/18252 310.0 3.746 3.746 1.108 0.000 0.000 0.000 3/18252 320.0 3.626 3.626 1.072 0.000 0.000 0.000 3/18252 330.0 3.514 3.514 1.038 0.000 0.000 0.000 3/18252 340.0 3.408 3.408 1.006 0.000 0.000 0.000 3/18252 350.0 3.308 3.308 0.976 0.000 0.000 0.000 3/18252 360.0 3.214 3.214 0.948 0.000 0.000 0.000 3/18252 370.0 3.126 3.126 0.921 0.000 0.000 0.000 3/18252 380.0 3.042 3.042 0.896 0.000 0.000 0.000 3/18252 390.0 2.962 2.962 0.872 0.000 0.000 0.000 3/18252 400.0 2.886 2.886 0.849 0.000 0.000 0.000 3/18252 410.0 2.815 2.815 0.828 0.000 0.000 0.000 3/18252 420.0 2.746 2.746 0.807 0.000 0.000 0.000 3/18252 430.0 2.681 2.681 0.788 0.000 0.000 0.000 3/18252 440.0 2.619 2.619 0.769 0.000 0.000 0.000 3/18252 450.0 2.560 2.560 0.751 0.000 0.000 0.000 3/18252 460.0 2.503 2.503 0.734 0.000 0.000 0.000 3/18252 470.0 2.449 2.449 0.718 0.000 0.000 0.000 3/18252 480.0 2.397 2.397 0.703 0.000 0.000 0.000 3/18252 490.0 2.347 2.347 0.688 0.000 0.000 0.000 3/18252 500.0 2.300 2.300 0.673 0.000 0.000 0.000 3/18252 510.0 2.254 2.254 0.660 0.000 0.000 0.000 3/18252 520.0 2.210 2.210 0.647 0.000 0.000 0.000 3/18252 530.0 2.167 2.167 0.634 0.000 0.000 0.000 3/18252 540.0 2.127 2.127 0.622 0.000 0.000 0.000 3/18252 550.0 2.088 2.088 0.610 0.000 0.000 0.000 3/18252 560.0 2.050 2.050 0.599 0.000 0.000 0.000 3/18252 570.0 2.013 2.013 0.588 0.000 0.000 0.000 3/18252 580.0 1.978 1.978 0.578 0.000 0.000 0.000 3/18252 590.0 1.944 1.944 0.568 0.000 0.000 0.000 3/18252 600.0 1.912 1.912 0.558 0.000 0.000 0.000 3/18252 610.0 1.880 1.880 0.549 0.000 0.000 0.000 3/18252 620.0 1.849 1.849 0.539 0.000 0.000 0.000 3/18252 630.0 1.820 1.820 0.531 0.000 0.000 0.000 3/18252 640.0 1.791 1.791 0.522 0.000 0.000 0.000 3/18252 650.0 1.763 1.763 0.514 0.000 0.000 0.000 3/18252 660.0 1.736 1.736 0.506 0.000 0.000 0.000 3/18252 670.0 1.710 1.710 0.498 0.000 0.000 0.000 3/18252 680.0 1.684 1.684 0.491 0.000 0.000 0.000 3/18252 690.0 1.660 1.660 0.483 0.000 0.000 0.000 3/18252 700.0 1.636 1.636 0.476 0.000 0.000 0.000 3/18252 710.0 1.613 1.613 0.470 0.000 0.000 0.000 3/18252 720.0 1.590 1.590 0.463 0.000 0.000 0.000 3/18252 730.0 1.568 1.568 0.456 0.000 0.000 0.000 3/18252 740.0 1.547 1.547 0.450 0.000 0.000 0.000 3/18252 750.0 1.526 1.526 0.444 0.000 0.000 0.000 3/18252 760.0 1.506 1.506 0.438 0.000 0.000 0.000 3/18252 770.0 1.486 1.486 0.432 0.000 0.000 0.000 3/18252 780.0 1.467 1.467 0.427 0.000 0.000 0.000 3/18252 790.0 1.448 1.448 0.421 0.000 0.000 0.000 3/18252 800.0 1.430 1.430 0.416 0.000 0.000 0.000 3/18252 810.0 1.412 1.412 0.411 0.000 0.000 0.000 3/18252 820.0 1.395 1.395 0.405 0.000 0.000 0.000 3/18252 830.0 1.378 1.378 0.400 0.000 0.000 0.000 3/18252 840.0 1.362 1.362 0.396 0.000 0.000 0.000 3/18252 850.0 1.345 1.345 0.391 0.000 0.000 0.000 3/18252 860.0 1.330 1.330 0.386 0.000 0.000 0.000 3/18252 870.0 1.314 1.314 0.382 0.000 0.000 0.000 3/18252 880.0 1.299 1.299 0.377 0.000 0.000 0.000 3/18252 890.0 1.285 1.285 0.373 0.000 0.000 0.000 3/18252 900.0 1.270 1.270 0.369 0.000 0.000 0.000 3/18252 910.0 1.256 1.256 0.365 0.000 0.000 0.000 3/18252 920.0 1.243 1.243 0.361 0.000 0.000 0.000 3/18252 930.0 1.229 1.229 0.357 0.000 0.000 0.000 3/18252 940.0 1.216 1.216 0.353 0.000 0.000 0.000 3/18252 950.0 1.203 1.203 0.349 0.000 0.000 0.000 3/18252 960.0 1.191 1.191 0.346 0.000 0.000 0.000 3/18252 970.0 1.178 1.178 0.342 0.000 0.000 0.000 3/18252 980.0 1.166 1.166 0.338 0.000 0.000 0.000 3/18252 990.0 1.154 1.154 0.335 0.000 0.000 0.000 3/18252 1000.0 1.143 1.143 0.332 0.000 0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|