----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:35:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104176730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.104176730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.855862230000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 As 0.50000000000000 0.00000000000000 0.18527672432801 74.922 4 As 0.00000000000000 0.50000000000000 0.81472327567199 74.922 *5 Rb 0.00000000000000 0.50000000000000 0.37234693500997 85.468 6 Rb 0.50000000000000 0.00000000000000 0.62765306499004 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.104176730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.104176730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.855862230000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 *3 As 0.50000000000000 0.00000000000000 0.18527672432801 74.922 > 3 4 As 0.00000000000000 0.50000000000000 0.81472327567199 74.922 > 4 *5 Rb 0.00000000000000 0.50000000000000 0.37234693500997 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.62765306499004 85.468 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.312530190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.312530190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.711724459999999 Atomic positions (fractional): *1 Ca 0.16666666666667 0.16666666666667 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.16666666666667 0.00000000000000 40.078 > 1 3 Ca 0.83333333333333 0.16666666666667 0.00000000000000 40.078 > 1 4 Ca 0.16666666666667 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.83333333333333 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 1 8 Ca 0.50000000000000 0.83333333333333 0.00000000000000 40.078 > 1 9 Ca 0.83333333333333 0.83333333333333 0.00000000000000 40.078 > 1 10 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 1 11 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 1 12 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 1 13 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 1 14 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 15 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 1 16 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 1 17 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 1 18 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 20 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 2 21 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 2 22 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 2 23 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 2 24 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 2 25 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 2 26 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 2 27 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 2 28 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 29 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 2 30 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 2 31 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 2 32 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 2 33 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 2 34 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 2 35 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 2 36 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 2 *37 As 0.16666666666667 0.00000000000000 0.09263836216401 74.922 > 3 38 As 0.50000000000000 0.00000000000000 0.09263836216401 74.922 > 3 39 As 0.83333333333333 0.00000000000000 0.09263836216401 74.922 > 3 40 As 0.16666666666667 0.33333333333333 0.09263836216401 74.922 > 3 41 As 0.50000000000000 0.33333333333333 0.09263836216401 74.922 > 3 42 As 0.83333333333333 0.33333333333333 0.09263836216401 74.922 > 3 43 As 0.16666666666667 0.66666666666667 0.09263836216401 74.922 > 3 44 As 0.50000000000000 0.66666666666667 0.09263836216401 74.922 > 3 45 As 0.83333333333333 0.66666666666667 0.09263836216401 74.922 > 3 46 As 0.16666666666667 0.00000000000000 0.59263836216401 74.922 > 3 47 As 0.50000000000000 0.00000000000000 0.59263836216401 74.922 > 3 48 As 0.83333333333333 0.00000000000000 0.59263836216401 74.922 > 3 49 As 0.16666666666667 0.33333333333333 0.59263836216401 74.922 > 3 50 As 0.50000000000000 0.33333333333333 0.59263836216401 74.922 > 3 51 As 0.83333333333333 0.33333333333333 0.59263836216401 74.922 > 3 52 As 0.16666666666667 0.66666666666667 0.59263836216401 74.922 > 3 53 As 0.50000000000000 0.66666666666667 0.59263836216401 74.922 > 3 54 As 0.83333333333333 0.66666666666667 0.59263836216401 74.922 > 3 55 As 0.00000000000000 0.16666666666667 0.40736163783599 74.922 > 4 56 As 0.33333333333333 0.16666666666667 0.40736163783599 74.922 > 4 57 As 0.66666666666667 0.16666666666667 0.40736163783599 74.922 > 4 58 As 0.00000000000000 0.50000000000000 0.40736163783599 74.922 > 4 59 As 0.33333333333333 0.50000000000000 0.40736163783599 74.922 > 4 60 As 0.66666666666667 0.50000000000000 0.40736163783599 74.922 > 4 61 As 0.00000000000000 0.83333333333333 0.40736163783599 74.922 > 4 62 As 0.33333333333333 0.83333333333333 0.40736163783599 74.922 > 4 63 As 0.66666666666667 0.83333333333333 0.40736163783599 74.922 > 4 64 As 0.00000000000000 0.16666666666667 0.90736163783599 74.922 > 4 65 As 0.33333333333333 0.16666666666667 0.90736163783599 74.922 > 4 66 As 0.66666666666667 0.16666666666667 0.90736163783599 74.922 > 4 67 As 0.00000000000000 0.50000000000000 0.90736163783599 74.922 > 4 68 As 0.33333333333333 0.50000000000000 0.90736163783599 74.922 > 4 69 As 0.66666666666667 0.50000000000000 0.90736163783599 74.922 > 4 70 As 0.00000000000000 0.83333333333333 0.90736163783599 74.922 > 4 71 As 0.33333333333333 0.83333333333333 0.90736163783599 74.922 > 4 72 As 0.66666666666667 0.83333333333333 0.90736163783599 74.922 > 4 *73 Rb 0.00000000000000 0.16666666666667 0.18617346750498 85.468 > 5 74 Rb 0.33333333333333 0.16666666666667 0.18617346750498 85.468 > 5 75 Rb 0.66666666666667 0.16666666666667 0.18617346750498 85.468 > 5 76 Rb 0.00000000000000 0.50000000000000 0.18617346750498 85.468 > 5 77 Rb 0.33333333333333 0.50000000000000 0.18617346750498 85.468 > 5 78 Rb 0.66666666666667 0.50000000000000 0.18617346750498 85.468 > 5 79 Rb 0.00000000000000 0.83333333333333 0.18617346750498 85.468 > 5 80 Rb 0.33333333333333 0.83333333333333 0.18617346750498 85.468 > 5 81 Rb 0.66666666666667 0.83333333333333 0.18617346750498 85.468 > 5 82 Rb 0.00000000000000 0.16666666666667 0.68617346750498 85.468 > 5 83 Rb 0.33333333333333 0.16666666666667 0.68617346750498 85.468 > 5 84 Rb 0.66666666666667 0.16666666666667 0.68617346750498 85.468 > 5 85 Rb 0.00000000000000 0.50000000000000 0.68617346750498 85.468 > 5 86 Rb 0.33333333333333 0.50000000000000 0.68617346750498 85.468 > 5 87 Rb 0.66666666666667 0.50000000000000 0.68617346750498 85.468 > 5 88 Rb 0.00000000000000 0.83333333333333 0.68617346750498 85.468 > 5 89 Rb 0.33333333333333 0.83333333333333 0.68617346750498 85.468 > 5 90 Rb 0.66666666666667 0.83333333333333 0.68617346750498 85.468 > 5 91 Rb 0.16666666666667 0.00000000000000 0.31382653249502 85.468 > 6 92 Rb 0.50000000000000 0.00000000000000 0.31382653249502 85.468 > 6 93 Rb 0.83333333333333 0.00000000000000 0.31382653249502 85.468 > 6 94 Rb 0.16666666666667 0.33333333333333 0.31382653249502 85.468 > 6 95 Rb 0.50000000000000 0.33333333333333 0.31382653249502 85.468 > 6 96 Rb 0.83333333333333 0.33333333333333 0.31382653249502 85.468 > 6 97 Rb 0.16666666666667 0.66666666666667 0.31382653249502 85.468 > 6 98 Rb 0.50000000000000 0.66666666666667 0.31382653249502 85.468 > 6 99 Rb 0.83333333333333 0.66666666666667 0.31382653249502 85.468 > 6 100 Rb 0.16666666666667 0.00000000000000 0.81382653249502 85.468 > 6 101 Rb 0.50000000000000 0.00000000000000 0.81382653249502 85.468 > 6 102 Rb 0.83333333333333 0.00000000000000 0.81382653249502 85.468 > 6 103 Rb 0.16666666666667 0.33333333333333 0.81382653249502 85.468 > 6 104 Rb 0.50000000000000 0.33333333333333 0.81382653249502 85.468 > 6 105 Rb 0.83333333333333 0.33333333333333 0.81382653249502 85.468 > 6 106 Rb 0.16666666666667 0.66666666666667 0.81382653249502 85.468 > 6 107 Rb 0.50000000000000 0.66666666666667 0.81382653249502 85.468 > 6 108 Rb 0.83333333333333 0.66666666666667 0.81382653249502 85.468 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4780830 0.0000000 0.0000000 0.0000000 6.4780830 0.0000000 0.0000000 0.0000000 5.7025053 -------------------------- Born effective charges -------------------------- 1 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 2 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 3 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 4 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 5 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 6 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 ---------------------------------------------------------------------------- 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: 0.167 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:35:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:35:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104176730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.104176730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.855862230000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 As 0.50000000000000 0.00000000000000 0.18527672432801 74.922 4 As 0.00000000000000 0.50000000000000 0.81472327567199 74.922 5 Rb 0.00000000000000 0.50000000000000 0.37234693500997 85.468 6 Rb 0.50000000000000 0.00000000000000 0.62765306499004 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.312530190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.312530190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.711724459999999 Atomic positions (fractional): 1 Ca 0.16666666666667 0.16666666666667 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.16666666666667 0.00000000000000 40.078 > 1 3 Ca 0.83333333333333 0.16666666666667 0.00000000000000 40.078 > 1 4 Ca 0.16666666666667 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.83333333333333 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 1 8 Ca 0.50000000000000 0.83333333333333 0.00000000000000 40.078 > 1 9 Ca 0.83333333333333 0.83333333333333 0.00000000000000 40.078 > 1 10 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 1 11 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 1 12 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 1 13 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 1 14 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 15 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 1 16 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 1 17 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 1 18 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 19 20 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 19 21 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 19 22 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 19 23 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 19 24 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 19 25 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 19 26 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 19 27 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 19 29 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 19 30 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 19 31 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 19 32 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 19 33 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 19 34 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 19 35 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 19 36 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 19 37 As 0.16666666666667 0.00000000000000 0.09263836216401 74.922 > 37 38 As 0.50000000000000 0.00000000000000 0.09263836216401 74.922 > 37 39 As 0.83333333333333 0.00000000000000 0.09263836216401 74.922 > 37 40 As 0.16666666666667 0.33333333333333 0.09263836216401 74.922 > 37 41 As 0.50000000000000 0.33333333333333 0.09263836216401 74.922 > 37 42 As 0.83333333333333 0.33333333333333 0.09263836216401 74.922 > 37 43 As 0.16666666666667 0.66666666666667 0.09263836216401 74.922 > 37 44 As 0.50000000000000 0.66666666666667 0.09263836216401 74.922 > 37 45 As 0.83333333333333 0.66666666666667 0.09263836216401 74.922 > 37 46 As 0.16666666666667 0.00000000000000 0.59263836216401 74.922 > 37 47 As 0.50000000000000 0.00000000000000 0.59263836216401 74.922 > 37 48 As 0.83333333333333 0.00000000000000 0.59263836216401 74.922 > 37 49 As 0.16666666666667 0.33333333333333 0.59263836216401 74.922 > 37 50 As 0.50000000000000 0.33333333333333 0.59263836216401 74.922 > 37 51 As 0.83333333333333 0.33333333333333 0.59263836216401 74.922 > 37 52 As 0.16666666666667 0.66666666666667 0.59263836216401 74.922 > 37 53 As 0.50000000000000 0.66666666666667 0.59263836216401 74.922 > 37 54 As 0.83333333333333 0.66666666666667 0.59263836216401 74.922 > 37 55 As 0.00000000000000 0.16666666666667 0.40736163783599 74.922 > 55 56 As 0.33333333333333 0.16666666666667 0.40736163783599 74.922 > 55 57 As 0.66666666666667 0.16666666666667 0.40736163783599 74.922 > 55 58 As 0.00000000000000 0.50000000000000 0.40736163783599 74.922 > 55 59 As 0.33333333333333 0.50000000000000 0.40736163783599 74.922 > 55 60 As 0.66666666666667 0.50000000000000 0.40736163783599 74.922 > 55 61 As 0.00000000000000 0.83333333333333 0.40736163783599 74.922 > 55 62 As 0.33333333333333 0.83333333333333 0.40736163783599 74.922 > 55 63 As 0.66666666666667 0.83333333333333 0.40736163783599 74.922 > 55 64 As 0.00000000000000 0.16666666666667 0.90736163783599 74.922 > 55 65 As 0.33333333333333 0.16666666666667 0.90736163783599 74.922 > 55 66 As 0.66666666666667 0.16666666666667 0.90736163783599 74.922 > 55 67 As 0.00000000000000 0.50000000000000 0.90736163783599 74.922 > 55 68 As 0.33333333333333 0.50000000000000 0.90736163783599 74.922 > 55 69 As 0.66666666666667 0.50000000000000 0.90736163783599 74.922 > 55 70 As 0.00000000000000 0.83333333333333 0.90736163783599 74.922 > 55 71 As 0.33333333333333 0.83333333333333 0.90736163783599 74.922 > 55 72 As 0.66666666666667 0.83333333333333 0.90736163783599 74.922 > 55 73 Rb 0.00000000000000 0.16666666666667 0.18617346750498 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.18617346750498 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.18617346750498 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.18617346750498 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.18617346750498 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.18617346750498 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.18617346750498 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.18617346750498 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.18617346750498 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.68617346750498 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.68617346750498 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.68617346750498 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.68617346750498 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.68617346750498 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.68617346750498 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.68617346750498 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.68617346750498 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.68617346750498 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.31382653249502 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.31382653249502 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.31382653249502 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.31382653249502 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.31382653249502 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.31382653249502 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.31382653249502 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.31382653249502 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.31382653249502 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.81382653249502 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.81382653249502 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.81382653249502 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.81382653249502 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.81382653249502 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.81382653249502 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.81382653249502 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.81382653249502 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.81382653249502 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4780830 0.0000000 0.0000000 0.0000000 6.4780830 0.0000000 0.0000000 0.0000000 5.7025053 -------------------------- Born effective charges -------------------------- 1 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 2 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 3 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 4 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 5 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 6 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:35:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104176730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.104176730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.855862230000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 As 0.50000000000000 0.00000000000000 0.18527672432801 74.922 4 As 0.00000000000000 0.50000000000000 0.81472327567199 74.922 5 Rb 0.00000000000000 0.50000000000000 0.37234693500997 85.468 6 Rb 0.50000000000000 0.00000000000000 0.62765306499004 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.312530190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.312530190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.711724459999999 Atomic positions (fractional): 1 Ca 0.16666666666667 0.16666666666667 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.16666666666667 0.00000000000000 40.078 > 1 3 Ca 0.83333333333333 0.16666666666667 0.00000000000000 40.078 > 1 4 Ca 0.16666666666667 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 6 Ca 0.83333333333333 0.50000000000000 0.00000000000000 40.078 > 1 7 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 1 8 Ca 0.50000000000000 0.83333333333333 0.00000000000000 40.078 > 1 9 Ca 0.83333333333333 0.83333333333333 0.00000000000000 40.078 > 1 10 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 1 11 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 1 12 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 1 13 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 1 14 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 15 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 1 16 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 1 17 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 1 18 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 1 19 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 19 20 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 19 21 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 19 22 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 19 23 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 19 24 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 19 25 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 19 26 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 19 27 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 19 29 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 19 30 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 19 31 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 19 32 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 19 33 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 19 34 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 19 35 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 19 36 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 19 37 As 0.16666666666667 0.00000000000000 0.09263836216401 74.922 > 37 38 As 0.50000000000000 0.00000000000000 0.09263836216401 74.922 > 37 39 As 0.83333333333333 0.00000000000000 0.09263836216401 74.922 > 37 40 As 0.16666666666667 0.33333333333333 0.09263836216401 74.922 > 37 41 As 0.50000000000000 0.33333333333333 0.09263836216401 74.922 > 37 42 As 0.83333333333333 0.33333333333333 0.09263836216401 74.922 > 37 43 As 0.16666666666667 0.66666666666667 0.09263836216401 74.922 > 37 44 As 0.50000000000000 0.66666666666667 0.09263836216401 74.922 > 37 45 As 0.83333333333333 0.66666666666667 0.09263836216401 74.922 > 37 46 As 0.16666666666667 0.00000000000000 0.59263836216401 74.922 > 37 47 As 0.50000000000000 0.00000000000000 0.59263836216401 74.922 > 37 48 As 0.83333333333333 0.00000000000000 0.59263836216401 74.922 > 37 49 As 0.16666666666667 0.33333333333333 0.59263836216401 74.922 > 37 50 As 0.50000000000000 0.33333333333333 0.59263836216401 74.922 > 37 51 As 0.83333333333333 0.33333333333333 0.59263836216401 74.922 > 37 52 As 0.16666666666667 0.66666666666667 0.59263836216401 74.922 > 37 53 As 0.50000000000000 0.66666666666667 0.59263836216401 74.922 > 37 54 As 0.83333333333333 0.66666666666667 0.59263836216401 74.922 > 37 55 As 0.00000000000000 0.16666666666667 0.40736163783599 74.922 > 55 56 As 0.33333333333333 0.16666666666667 0.40736163783599 74.922 > 55 57 As 0.66666666666667 0.16666666666667 0.40736163783599 74.922 > 55 58 As 0.00000000000000 0.50000000000000 0.40736163783599 74.922 > 55 59 As 0.33333333333333 0.50000000000000 0.40736163783599 74.922 > 55 60 As 0.66666666666667 0.50000000000000 0.40736163783599 74.922 > 55 61 As 0.00000000000000 0.83333333333333 0.40736163783599 74.922 > 55 62 As 0.33333333333333 0.83333333333333 0.40736163783599 74.922 > 55 63 As 0.66666666666667 0.83333333333333 0.40736163783599 74.922 > 55 64 As 0.00000000000000 0.16666666666667 0.90736163783599 74.922 > 55 65 As 0.33333333333333 0.16666666666667 0.90736163783599 74.922 > 55 66 As 0.66666666666667 0.16666666666667 0.90736163783599 74.922 > 55 67 As 0.00000000000000 0.50000000000000 0.90736163783599 74.922 > 55 68 As 0.33333333333333 0.50000000000000 0.90736163783599 74.922 > 55 69 As 0.66666666666667 0.50000000000000 0.90736163783599 74.922 > 55 70 As 0.00000000000000 0.83333333333333 0.90736163783599 74.922 > 55 71 As 0.33333333333333 0.83333333333333 0.90736163783599 74.922 > 55 72 As 0.66666666666667 0.83333333333333 0.90736163783599 74.922 > 55 73 Rb 0.00000000000000 0.16666666666667 0.18617346750498 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.18617346750498 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.18617346750498 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.18617346750498 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.18617346750498 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.18617346750498 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.18617346750498 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.18617346750498 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.18617346750498 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.68617346750498 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.68617346750498 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.68617346750498 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.68617346750498 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.68617346750498 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.68617346750498 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.68617346750498 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.68617346750498 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.68617346750498 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.31382653249502 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.31382653249502 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.31382653249502 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.31382653249502 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.31382653249502 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.31382653249502 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.31382653249502 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.31382653249502 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.31382653249502 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.81382653249502 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.81382653249502 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.81382653249502 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.81382653249502 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.81382653249502 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.81382653249502 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.81382653249502 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.81382653249502 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.81382653249502 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4780830 0.0000000 0.0000000 0.0000000 6.4780830 0.0000000 0.0000000 0.0000000 5.7025053 -------------------------- Born effective charges -------------------------- 1 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 2 Ca 1.8209570 0.0000000 0.0000000 0.0000000 1.8209570 0.0000000 0.0000000 0.0000000 0.7702959 3 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 4 As -2.8806012 0.0000000 0.0000000 0.0000000 -2.8806012 0.0000000 0.0000000 0.0000000 -2.1827868 5 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 6 Rb 1.0596442 0.0000000 0.0000000 0.0000000 1.0596442 0.0000000 0.0000000 0.0000000 1.4124909 ---------------------------------------------------------------------------- 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 ... [ 10 10 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: 0.70, Number of G-points: 303, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( -0.000 0.000 0.000) 0.000 1.688 ( -0.000 0.000 -0.000) 0.000 1.688 ( -0.000 0.000 -0.000) 0.000 2.451 ( 0.000 0.000 -0.000) 0.000 2.862 ( 0.000 0.000 -0.000) 0.000 3.196 ( -0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.835 ( -0.000 0.000 -0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 5.679 ( -0.000 0.000 -0.000) 0.000 5.679 ( -0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 -0.000) 0.000 6.657 ( 0.000 -0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 17.116 0.000 0.000) 17.116 0.462 ( 21.711 0.000 0.000) 21.711 0.711 ( 32.910 0.000 0.000) 32.910 1.410 ( 6.724 0.000 0.000) 6.724 1.672 ( -1.578 0.000 0.000) 1.578 1.687 ( -0.105 0.000 0.000) 0.105 1.789 ( 3.838 0.000 0.000) 3.838 2.462 ( 0.921 0.000 0.000) 0.921 2.858 ( -0.389 0.000 0.000) 0.389 3.172 ( -2.473 0.000 0.000) 2.473 3.296 ( 9.591 0.000 0.000) 9.591 3.824 ( -1.023 0.000 0.000) 1.023 4.200 ( 3.761 0.000 0.000) 3.761 5.703 ( 2.451 0.000 0.000) 2.451 5.932 ( -6.118 0.000 0.000) 6.118 6.635 ( -2.315 0.000 0.000) 2.315 6.654 ( -0.529 0.000 0.000) 0.529 6.685 ( -0.524 0.000 0.000) 0.524 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 21.579 0.000 0.000) 21.579 0.821 ( 14.679 0.000 0.000) 14.679 1.203 ( 15.796 0.000 0.000) 15.796 1.617 ( 14.170 0.000 0.000) 14.170 1.627 ( -3.056 0.000 0.000) 3.056 1.682 ( -0.412 0.000 0.000) 0.412 1.975 ( 16.101 0.000 0.000) 16.101 2.470 ( -0.667 0.000 0.000) 0.667 2.847 ( -0.728 0.000 0.000) 0.728 3.099 ( -4.964 0.000 0.000) 4.964 3.534 ( 13.601 0.000 0.000) 13.601 3.804 ( -0.623 0.000 0.000) 0.623 4.314 ( 7.947 0.000 0.000) 7.947 5.773 ( 4.680 0.000 0.000) 4.680 5.774 ( -9.607 0.000 0.000) 9.607 6.568 ( -4.451 0.000 0.000) 4.451 6.627 ( -2.370 0.000 0.000) 2.370 6.664 ( -1.729 0.000 0.000) 1.729 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.384 0.000 0.000) 9.384 1.117 ( 22.428 0.000 0.000) 22.428 1.385 ( 5.386 0.000 0.000) 5.386 1.554 ( -4.350 0.000 0.000) 4.350 1.672 ( -0.497 0.000 0.000) 0.497 1.937 ( 17.560 0.000 0.000) 17.560 2.336 ( 16.684 0.000 0.000) 16.684 2.422 ( -3.707 0.000 0.000) 3.707 2.828 ( -1.195 0.000 0.000) 1.195 2.977 ( -7.562 0.000 0.000) 7.562 3.788 ( 11.323 0.000 0.000) 11.323 3.816 ( 2.256 0.000 0.000) 2.256 4.513 ( 12.265 0.000 0.000) 12.265 5.571 ( -10.923 0.000 0.000) 10.923 5.883 ( 6.465 0.000 0.000) 6.465 6.463 ( -6.224 0.000 0.000) 6.224 6.564 ( -3.817 0.000 0.000) 3.817 6.614 ( -3.294 0.000 0.000) 3.294 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 7.299 0.000 0.000) 7.299 1.458 ( -5.416 0.000 0.000) 5.416 1.469 ( 3.603 0.000 0.000) 3.603 1.489 ( 11.055 0.000 0.000) 11.055 1.708 ( 8.181 0.000 0.000) 8.181 2.265 ( -10.743 0.000 0.000) 10.743 2.274 ( 16.361 0.000 0.000) 16.361 2.612 ( 9.561 0.000 0.000) 9.561 2.798 ( -2.065 0.000 0.000) 2.065 2.801 ( -10.398 0.000 0.000) 10.398 3.891 ( 4.815 0.000 0.000) 4.815 3.949 ( 4.671 0.000 0.000) 4.671 4.786 ( 15.167 0.000 0.000) 15.167 5.346 ( -12.213 0.000 0.000) 12.213 6.022 ( 7.599 0.000 0.000) 7.599 6.328 ( -7.442 0.000 0.000) 7.442 6.497 ( -2.398 0.000 0.000) 2.398 6.542 ( -3.727 0.000 0.000) 3.727 ======================= Grid point 5 (6/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -6.304 0.000 0.000) 6.304 1.343 ( 6.304 0.000 0.000) 6.304 1.528 ( -2.147 0.000 0.000) 2.147 1.528 ( 2.147 0.000 0.000) 2.147 1.997 ( -16.097 0.000 0.000) 16.097 1.997 ( 16.097 0.000 0.000) 16.097 2.568 ( -13.480 0.000 0.000) 13.480 2.568 ( 13.480 0.000 0.000) 13.480 2.740 ( -4.177 0.000 0.000) 4.177 2.740 ( 4.177 0.000 0.000) 4.177 3.969 ( -2.194 0.000 0.000) 2.194 3.969 ( 2.194 0.000 0.000) 2.194 5.083 ( -14.614 0.000 0.000) 14.614 5.083 ( 14.614 0.000 0.000) 14.614 6.176 ( -7.934 0.000 0.000) 7.934 6.176 ( 7.934 0.000 0.000) 7.934 6.487 ( -1.422 0.000 0.000) 1.422 6.487 ( 1.422 0.000 0.000) 1.422 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 12.021 12.021 0.000) 17.000 0.659 ( 14.882 14.882 0.000) 21.046 0.933 ( 18.461 18.461 0.000) 26.108 1.309 ( -0.500 -0.500 0.000) 0.707 1.617 ( -3.522 -3.522 0.000) 4.981 1.727 ( 1.927 1.927 0.000) 2.725 1.957 ( 9.881 9.881 0.000) 13.974 2.486 ( 2.157 2.157 0.000) 3.051 2.853 ( -0.429 -0.429 0.000) 0.607 3.258 ( 2.614 2.614 0.000) 3.697 3.285 ( 4.385 4.385 0.000) 6.201 3.815 ( -0.765 -0.765 0.000) 1.081 4.220 ( 2.669 2.669 0.000) 3.774 5.637 ( -2.167 -2.167 0.000) 3.065 5.881 ( -5.141 -5.141 0.000) 7.271 6.499 ( -7.957 -7.957 0.000) 11.252 6.756 ( 4.472 4.472 0.000) 6.324 6.761 ( 3.663 3.663 0.000) 5.181 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 19.515 6.359 0.000) 20.524 0.902 ( 8.963 5.152 0.000) 10.338 1.256 ( 11.587 5.762 0.000) 12.941 1.477 ( 17.125 -4.545 0.000) 17.717 1.541 ( -4.153 -5.561 0.000) 6.941 1.755 ( 0.833 4.248 0.000) 4.329 2.168 ( 11.881 10.935 0.000) 16.148 2.533 ( 2.378 6.774 0.000) 7.179 2.842 ( -0.761 -0.493 0.000) 0.907 3.193 ( -5.119 8.735 0.000) 10.125 3.512 ( 13.656 -1.989 0.000) 13.800 3.803 ( -0.039 0.103 0.000) 0.111 4.314 ( 7.027 0.471 0.000) 7.043 5.643 ( 2.155 -9.145 0.000) 9.396 5.741 ( -8.756 -3.300 0.000) 9.358 6.335 ( -8.806 -13.961 0.000) 16.506 6.800 ( 0.725 10.024 0.000) 10.050 6.817 ( 1.723 9.565 0.000) 9.719 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 5.704 -2.989 0.000) 6.440 1.144 ( 21.177 2.838 0.000) 21.367 1.424 ( 6.642 4.768 0.000) 8.176 1.455 ( -4.560 -6.548 0.000) 7.979 1.760 ( -0.163 5.874 0.000) 5.876 1.849 ( 18.323 -3.338 0.000) 18.625 2.366 ( 5.986 0.797 0.000) 6.039 2.592 ( 4.629 14.006 0.000) 14.751 2.823 ( -1.227 -0.488 0.000) 1.320 3.068 ( -7.625 8.440 0.000) 11.374 3.770 ( 11.691 -1.649 0.000) 11.806 3.829 ( 2.895 1.457 0.000) 3.241 4.496 ( 11.534 -1.409 0.000) 11.620 5.550 ( -10.618 -2.126 0.000) 10.829 5.703 ( 3.710 -13.674 0.000) 14.169 6.158 ( -9.076 -18.392 0.000) 20.510 6.800 ( -0.631 14.306 0.000) 14.320 6.826 ( -0.608 14.085 0.000) 14.098 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 5.409 -6.563 0.000) 8.505 1.352 ( -4.736 -8.679 0.000) 9.887 1.525 ( 13.797 3.242 0.000) 14.173 1.534 ( 4.763 5.991 0.000) 7.654 1.772 ( 3.521 5.479 0.000) 6.512 2.099 ( 3.252 -4.686 0.000) 5.704 2.436 ( 5.983 4.461 0.000) 7.463 2.702 ( 5.200 8.938 0.000) 10.341 2.786 ( -3.177 -0.298 0.000) 3.191 2.900 ( -8.844 8.347 0.000) 12.161 3.910 ( 4.689 2.011 0.000) 5.102 3.942 ( 5.415 -0.563 0.000) 5.444 4.759 ( 14.876 -2.643 0.000) 15.109 5.325 ( -12.452 -2.128 0.000) 12.632 5.781 ( 4.107 -17.473 0.000) 17.950 5.991 ( -7.572 -20.656 0.000) 22.001 6.784 ( -0.688 17.598 0.000) 17.612 6.803 ( -1.439 17.599 0.000) 17.658 ======================= Grid point 16 (11/84) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -5.379 -7.976 0.000) 9.620 1.250 ( 5.379 -7.976 0.000) 9.620 1.606 ( -2.099 6.137 0.000) 6.486 1.606 ( 2.099 6.137 0.000) 6.486 1.972 ( -12.411 -0.688 0.000) 12.430 1.972 ( 12.411 -0.688 0.000) 12.430 2.636 ( -11.412 4.132 0.000) 12.137 2.636 ( 11.412 4.132 0.000) 12.137 2.783 ( -3.646 5.475 0.000) 6.578 2.783 ( 3.646 5.475 0.000) 6.578 3.978 ( -1.433 0.998 0.000) 1.746 3.978 ( 1.433 0.998 0.000) 1.746 5.057 ( -14.875 -2.769 0.000) 15.130 5.057 ( 14.875 -2.769 0.000) 15.130 5.868 ( -5.081 -20.207 0.000) 20.836 5.868 ( 5.081 -20.207 0.000) 20.836 6.781 ( -0.535 19.005 0.000) 19.012 6.781 ( 0.535 19.005 0.000) 19.012 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -1.241 -1.241 0.000) 1.755 0.935 ( 13.524 13.524 0.000) 19.126 1.425 ( 8.440 8.440 0.000) 11.936 1.434 ( -5.123 -5.123 0.000) 7.244 1.572 ( 14.040 14.040 0.000) 19.856 1.826 ( 2.916 2.916 0.000) 4.124 2.311 ( 4.464 4.464 0.000) 6.313 2.706 ( 9.153 9.153 0.000) 12.945 2.829 ( -0.760 -0.760 0.000) 1.075 3.343 ( 1.070 1.070 0.000) 1.514 3.519 ( 7.219 7.219 0.000) 10.210 3.819 ( 1.855 1.855 0.000) 2.624 4.353 ( 3.827 3.827 0.000) 5.413 5.507 ( -4.446 -4.446 0.000) 6.288 5.646 ( -6.416 -6.416 0.000) 9.074 6.056 ( -14.206 -14.206 0.000) 20.090 6.968 ( 6.685 6.685 0.000) 9.454 6.974 ( 6.414 6.414 0.000) 9.071 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 1.260 -7.264 0.000) 7.372 1.187 ( 6.655 -1.550 0.000) 6.833 1.391 ( 5.275 3.410 0.000) 6.281 1.563 ( 6.225 7.886 0.000) 10.047 1.867 ( 1.252 4.743 0.000) 4.905 1.906 ( 16.865 9.208 0.000) 19.214 2.374 ( 2.681 0.066 0.000) 2.682 2.812 ( -1.037 -0.564 0.000) 1.180 2.841 ( 4.250 10.074 0.000) 10.934 3.252 ( -7.550 8.397 0.000) 11.291 3.743 ( 12.072 -0.015 0.000) 12.072 3.884 ( 4.602 4.409 0.000) 6.373 4.473 ( 8.590 -0.535 0.000) 8.607 5.458 ( -0.882 -10.402 0.000) 10.439 5.489 ( -9.724 -3.982 0.000) 10.508 5.793 ( -12.145 -18.586 0.000) 22.202 7.066 ( 3.451 11.873 0.000) 12.364 7.069 ( 3.449 10.634 0.000) 11.180 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 3.778 -10.017 0.000) 10.706 1.158 ( -4.719 -10.460 0.000) 11.475 1.632 ( 12.579 7.712 0.000) 14.755 1.671 ( 4.717 7.320 0.000) 8.708 1.889 ( 2.163 5.909 0.000) 6.292 2.114 ( 1.740 5.858 0.000) 6.111 2.476 ( 9.526 0.886 0.000) 9.567 2.782 ( -2.379 0.002 0.000) 2.379 2.888 ( 1.329 8.297 0.000) 8.403 3.083 ( -9.159 8.877 0.000) 12.755 3.938 ( 7.218 0.631 0.000) 7.246 3.977 ( 4.056 4.958 0.000) 6.406 4.689 ( 13.169 -4.345 0.000) 13.867 5.259 ( -13.627 -4.860 0.000) 14.468 5.461 ( 0.989 -14.242 0.000) 14.276 5.600 ( -7.336 -18.577 0.000) 19.973 7.111 ( 1.399 14.910 0.000) 14.975 7.114 ( 1.292 13.915 0.000) 13.974 ======================= Grid point 27 (15/84) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -4.926 -10.806 0.000) 11.876 1.060 ( 4.926 -10.806 0.000) 11.876 1.736 ( -1.076 6.941 0.000) 7.024 1.736 ( 1.076 6.941 0.000) 7.024 2.016 ( -8.997 4.997 0.000) 10.292 2.016 ( 8.997 4.997 0.000) 10.292 2.683 ( -8.765 1.542 0.000) 8.900 2.683 ( 8.765 1.542 0.000) 8.900 2.935 ( -4.699 8.038 0.000) 9.311 2.935 ( 4.699 8.038 0.000) 9.311 4.015 ( -0.671 2.981 0.000) 3.056 4.015 ( 0.671 2.981 0.000) 3.056 4.972 ( -15.153 -6.051 0.000) 16.317 4.972 ( 15.153 -6.051 0.000) 16.317 5.500 ( -3.217 -16.504 0.000) 16.815 5.500 ( 3.217 -16.504 0.000) 16.815 7.125 ( -0.083 15.546 0.000) 15.546 7.125 ( 0.083 15.546 0.000) 15.546 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -3.524 -3.524 0.000) 4.984 1.087 ( -6.544 -6.544 0.000) 9.255 1.575 ( 12.727 12.727 0.000) 17.998 1.700 ( 6.200 6.200 0.000) 8.768 1.940 ( 2.739 2.739 0.000) 3.874 2.162 ( 14.727 14.727 0.000) 20.827 2.367 ( -0.457 -0.457 0.000) 0.647 2.802 ( -0.449 -0.449 0.000) 0.636 2.969 ( 3.262 3.262 0.000) 4.613 3.317 ( -2.372 -2.372 0.000) 3.354 3.818 ( 7.650 7.650 0.000) 10.819 3.998 ( 6.574 6.574 0.000) 9.296 4.490 ( 2.704 2.704 0.000) 3.823 5.304 ( -5.449 -5.449 0.000) 7.706 5.396 ( -6.183 -6.183 0.000) 8.745 5.440 ( -16.339 -16.339 0.000) 23.107 7.241 ( 6.929 6.929 0.000) 9.800 7.253 ( 7.260 7.260 0.000) 10.267 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 1.468 -7.831 0.000) 7.968 0.961 ( -6.150 -9.377 0.000) 11.214 1.808 ( 4.726 6.588 0.000) 8.108 1.817 ( 9.729 10.737 0.000) 14.489 1.987 ( 3.416 3.812 0.000) 5.118 2.267 ( -4.251 6.998 0.000) 8.188 2.508 ( 13.793 3.936 0.000) 14.343 2.790 ( -1.133 0.831 0.000) 1.406 2.999 ( 0.825 3.069 0.000) 3.178 3.201 ( -8.128 2.420 0.000) 8.481 3.985 ( 8.010 4.447 0.000) 9.161 4.102 ( 3.056 7.487 0.000) 8.086 4.597 ( 8.455 -4.784 0.000) 9.715 5.105 ( -15.916 -11.711 0.000) 19.760 5.238 ( -1.404 -8.342 0.000) 8.459 5.308 ( -4.324 -9.919 0.000) 10.820 7.343 ( 3.512 9.378 0.000) 10.014 7.354 ( 3.141 9.706 0.000) 10.201 ======================= Grid point 38 (18/84) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -4.620 -9.743 0.000) 10.783 0.853 ( 4.620 -9.743 0.000) 10.783 1.877 ( -1.792 7.270 0.000) 7.488 1.877 ( 1.792 7.270 0.000) 7.488 2.130 ( -8.917 5.553 0.000) 10.505 2.130 ( 8.917 5.553 0.000) 10.505 2.725 ( -6.856 3.178 0.000) 7.557 2.725 ( 6.856 3.178 0.000) 7.557 3.051 ( -5.612 3.359 0.000) 6.541 3.051 ( 5.612 3.359 0.000) 6.541 4.100 ( -3.226 5.626 0.000) 6.486 4.100 ( 3.226 5.626 0.000) 6.486 4.815 ( -13.396 -9.688 0.000) 16.532 4.815 ( 13.396 -9.688 0.000) 16.532 5.245 ( -1.946 -9.343 0.000) 9.543 5.245 ( 1.946 -9.343 0.000) 9.543 7.380 ( -0.318 10.397 0.000) 10.402 7.380 ( 0.318 10.397 0.000) 10.402 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -2.369 -2.369 0.000) 3.350 0.799 ( -6.947 -6.947 0.000) 9.825 1.925 ( 5.229 5.229 0.000) 7.395 2.029 ( 9.092 9.092 0.000) 12.858 2.030 ( 1.720 1.720 0.000) 2.432 2.304 ( -2.522 -2.522 0.000) 3.566 2.667 ( 10.268 10.268 0.000) 14.521 2.814 ( 1.347 1.347 0.000) 1.905 3.025 ( 0.437 0.437 0.000) 0.619 3.175 ( -4.533 -4.533 0.000) 6.410 4.103 ( 6.903 6.903 0.000) 9.762 4.238 ( 4.793 4.793 0.000) 6.779 4.525 ( -1.054 -1.054 0.000) 1.490 4.845 ( -13.268 -13.268 0.000) 18.763 5.131 ( -2.762 -2.762 0.000) 3.906 5.180 ( -4.452 -4.452 0.000) 6.296 7.482 ( 4.811 4.811 0.000) 6.803 7.492 ( 4.469 4.469 0.000) 6.321 ======================= Grid point 49 (20/84) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -3.134 -5.777 0.000) 6.573 0.697 ( 3.134 -5.777 0.000) 6.573 2.006 ( -2.821 5.443 0.000) 6.131 2.006 ( 2.821 5.443 0.000) 6.131 2.205 ( -7.253 1.861 0.000) 7.488 2.205 ( 7.253 1.861 0.000) 7.488 2.812 ( -3.003 5.378 0.000) 6.159 2.812 ( 3.003 5.378 0.000) 6.159 3.066 ( -4.813 -1.477 0.000) 5.034 3.066 ( 4.813 -1.477 0.000) 5.034 4.228 ( -4.961 7.113 0.000) 8.672 4.228 ( 4.961 7.113 0.000) 8.672 4.616 ( -9.487 -9.946 0.000) 13.745 4.616 ( 9.487 -9.946 0.000) 13.745 5.121 ( -1.443 -3.771 0.000) 4.037 5.121 ( 1.443 -3.771 0.000) 4.037 7.532 ( -0.304 5.096 0.000) 5.105 7.532 ( 0.304 5.096 0.000) 5.105 ======================= Grid point 65 (21/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.217 ( -0.000 -0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 3.032 ( -0.000 -0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 4.336 ( -0.000 -0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 5.085 ( -0.000 -0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 7.582 ( 0.000 0.000 0.000) 0.000 7.582 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 0.000 0.000 13.861) 13.861 0.303 ( -0.000 -0.000 13.861) 13.861 0.706 ( 0.000 0.000 33.031) 33.031 1.273 ( 0.000 0.000 -6.164) 6.164 1.273 ( 0.000 0.000 -6.164) 6.164 1.729 ( -0.000 -0.000 3.071) 3.071 1.729 ( 0.000 0.000 3.071) 3.071 2.442 ( 0.000 0.000 -0.869) 0.869 3.195 ( -0.000 -0.000 -0.080) 0.080 3.195 ( 0.000 0.000 -0.080) 0.080 3.232 ( -0.000 0.000 -19.241) 19.241 3.991 ( -0.000 0.000 9.099) 9.099 4.162 ( 0.000 0.000 -0.160) 0.160 5.678 ( 0.000 0.000 -0.025) 0.025 5.678 ( 0.000 0.000 -0.025) 0.025 6.304 ( 0.000 0.000 0.842) 0.842 6.657 ( 0.000 0.000 -0.081) 0.081 6.657 ( -0.000 0.000 -0.081) 0.081 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.10 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 10.760 0.000 13.563) 17.313 0.553 ( 18.069 0.000 7.701) 19.642 0.927 ( 21.920 0.000 20.135) 29.764 1.331 ( 6.049 0.000 -6.416) 8.818 1.485 ( 13.860 0.000 -13.720) 19.502 1.720 ( -0.731 0.000 3.409) 3.486 1.738 ( 1.200 0.000 1.886) 2.235 2.451 ( 0.736 0.000 -1.096) 1.320 2.932 ( -13.051 0.000 -5.935) 14.337 3.171 ( -2.470 0.000 -0.078) 2.471 3.344 ( 9.177 0.000 2.407) 9.488 3.910 ( -3.505 0.000 7.769) 8.523 4.197 ( 3.765 0.000 -0.182) 3.769 5.702 ( 2.446 0.000 -0.029) 2.446 5.910 ( 2.843 0.000 -2.182) 3.584 6.348 ( 6.306 0.000 -13.847) 15.215 6.634 ( -2.309 0.000 -0.075) 2.310 6.694 ( 1.945 0.000 0.686) 2.063 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 14.076 0.000 7.484) 15.942 0.868 ( 13.102 0.000 4.175) 13.751 1.290 ( 11.720 0.000 6.951) 13.626 1.492 ( 8.011 0.000 -6.456) 10.289 1.677 ( 2.319 0.000 -0.186) 2.326 1.728 ( 3.774 0.000 4.275) 5.702 1.902 ( 19.696 0.000 -4.051) 20.108 2.456 ( -0.898 0.000 -1.191) 1.492 2.780 ( -3.604 0.000 -7.927) 8.708 3.098 ( -4.960 0.000 -0.071) 4.960 3.567 ( 12.486 0.000 2.969) 12.834 3.868 ( -0.734 0.000 4.994) 5.048 4.312 ( 7.932 0.000 -0.200) 7.934 5.773 ( 4.674 0.000 -0.037) 4.675 5.801 ( -9.806 0.000 2.358) 10.085 6.459 ( 3.544 0.000 -12.324) 12.824 6.567 ( -4.442 0.000 -0.062) 4.443 6.695 ( -1.848 0.000 1.857) 2.620 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.30 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 8.497 0.000 2.008) 8.731 1.076 ( 16.348 0.000 -1.738) 16.440 1.442 ( 5.655 0.000 3.018) 6.410 1.532 ( -2.473 0.000 -1.922) 3.132 1.687 ( 0.452 0.000 1.852) 1.906 1.949 ( 16.231 0.000 0.986) 16.261 2.308 ( 18.135 0.000 -2.230) 18.272 2.394 ( -5.551 0.000 -2.376) 6.038 2.756 ( 0.305 0.000 -6.338) 6.345 2.976 ( -7.557 0.000 -0.063) 7.558 3.783 ( 8.513 0.000 2.238) 8.802 3.907 ( 5.259 0.000 4.919) 7.201 4.509 ( 12.199 0.000 -0.300) 12.202 5.587 ( -11.628 0.000 1.373) 11.709 5.883 ( 6.463 0.000 -0.044) 6.463 6.462 ( -6.217 0.000 -0.049) 6.217 6.486 ( -0.350 0.000 -6.951) 6.960 6.631 ( -4.430 0.000 1.872) 4.810 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 6.857 0.000 0.903) 6.916 1.345 ( 10.008 0.000 -5.977) 11.657 1.454 ( -4.935 0.000 -0.316) 4.945 1.517 ( 0.815 0.000 -1.294) 1.529 1.761 ( 8.949 0.000 3.815) 9.728 2.239 ( -10.253 0.000 -2.779) 10.623 2.276 ( 16.189 0.000 0.119) 16.189 2.573 ( 9.321 0.000 -3.210) 9.858 2.756 ( -1.048 0.000 -2.998) 3.176 2.801 ( -10.389 0.000 -0.054) 10.389 3.924 ( 6.629 0.000 3.603) 7.545 4.016 ( 3.837 0.000 4.656) 6.033 4.781 ( 15.157 0.000 -0.377) 15.162 5.349 ( -12.755 0.000 0.296) 12.758 6.022 ( 7.600 0.000 -0.044) 7.600 6.327 ( -7.440 0.000 -0.041) 7.441 6.467 ( -0.957 0.000 -3.434) 3.565 6.538 ( -4.525 0.000 0.549) 4.559 ======================= Grid point 126 (27/84) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -5.997 0.000 0.299) 6.005 1.346 ( 5.997 0.000 0.299) 6.005 1.477 ( -4.247 0.000 -3.989) 5.826 1.477 ( 4.247 0.000 -3.989) 5.826 2.002 ( -13.409 0.000 -0.233) 13.411 2.002 ( 13.409 0.000 -0.233) 13.411 2.567 ( -13.444 0.000 -0.022) 13.444 2.567 ( 13.444 0.000 -0.022) 13.444 2.703 ( -4.469 0.000 -2.753) 5.249 2.703 ( 4.469 0.000 -2.753) 5.249 4.025 ( -2.904 0.000 4.567) 5.412 4.025 ( 2.904 0.000 4.567) 5.412 5.080 ( -14.768 0.000 -0.274) 14.770 5.080 ( 14.768 0.000 -0.274) 14.770 6.175 ( -7.935 0.000 -0.041) 7.935 6.175 ( 7.935 0.000 -0.041) 7.935 6.472 ( -1.832 0.000 -1.225) 2.204 6.472 ( 1.832 0.000 -1.225) 2.204 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.10 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 6.502 6.502 12.810) 15.769 0.724 ( 12.974 12.974 5.625) 19.192 1.091 ( 14.550 14.550 14.644) 25.255 1.273 ( 1.308 1.308 -3.232) 3.724 1.561 ( 0.649 0.649 -6.796) 6.858 1.744 ( 0.984 0.984 1.379) 1.959 1.839 ( 11.582 11.582 -3.511) 16.752 2.468 ( 1.664 1.664 -1.506) 2.794 2.841 ( -5.949 -5.949 -6.901) 10.881 3.281 ( 4.299 4.299 -0.268) 6.086 3.313 ( 2.475 2.475 3.757) 5.135 3.887 ( -1.744 -1.744 6.270) 6.738 4.220 ( 2.777 2.777 0.036) 3.927 5.636 ( -2.188 -2.188 -0.067) 3.095 5.910 ( -3.790 -3.790 2.469) 5.902 6.486 ( 9.579 9.579 -16.138) 21.070 6.498 ( -7.955 -7.955 -0.083) 11.250 6.803 ( 5.123 5.123 1.185) 7.342 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.20 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 13.423 4.253 5.963) 15.291 0.932 ( 7.583 3.728 2.582) 8.836 1.337 ( 9.472 5.610 6.177) 12.623 1.453 ( 9.463 -0.513 -2.010) 9.687 1.561 ( 5.822 -6.601 2.141) 9.058 1.757 ( 0.228 3.287 0.153) 3.298 2.113 ( 14.982 12.492 -3.159) 19.761 2.502 ( 1.133 4.840 -2.652) 5.634 2.761 ( -1.747 -1.175 -8.443) 8.701 3.209 ( -5.437 10.134 1.146) 11.557 3.537 ( 13.134 -2.853 2.372) 13.648 3.863 ( -0.159 -0.287 4.676) 4.687 4.315 ( 6.976 0.733 0.075) 7.015 5.640 ( 1.948 -8.970 -0.267) 9.183 5.772 ( -9.285 -3.365 2.633) 10.220 6.336 ( -8.476 -13.913 0.083) 16.291 6.635 ( 5.179 11.679 -11.151) 16.958 6.866 ( 1.376 9.615 1.942) 9.905 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.30 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 5.785 -2.997 0.473) 6.533 1.107 ( 15.802 2.878 -1.041) 16.096 1.437 ( -3.765 -5.941 -1.757) 7.250 1.502 ( 7.306 5.259 5.489) 10.543 1.749 ( 0.008 2.977 -0.753) 3.071 1.878 ( 17.228 -1.223 2.399) 17.437 2.351 ( 6.445 0.786 -0.646) 6.524 2.514 ( 2.077 9.871 -7.430) 12.528 2.772 ( 2.094 2.860 -4.055) 5.386 3.082 ( -7.477 9.766 1.096) 12.348 3.772 ( 10.037 -1.071 1.882) 10.268 3.904 ( 4.707 0.045 4.646) 6.614 4.495 ( 11.407 -1.197 -0.093) 11.470 5.565 ( -11.309 -2.222 1.298) 11.598 5.699 ( 3.543 -13.631 -0.387) 14.089 6.165 ( -8.845 -18.444 0.647) 20.466 6.701 ( 1.988 14.900 -6.981) 16.574 6.863 ( -1.464 13.822 1.830) 14.019 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.40 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 5.263 -6.146 0.461) 8.104 1.351 ( -4.366 -7.613 -0.250) 8.780 1.391 ( 11.228 3.773 -5.705) 13.148 1.603 ( 1.199 5.922 0.462) 6.060 1.791 ( 6.634 2.932 1.720) 7.454 2.111 ( 1.976 -3.420 0.571) 3.991 2.405 ( 5.904 3.878 -2.619) 7.533 2.603 ( 4.136 2.641 -6.753) 8.348 2.801 ( 0.200 5.948 0.383) 5.964 2.921 ( -8.535 10.246 1.390) 13.408 3.932 ( 6.763 0.840 2.978) 7.437 4.009 ( 4.099 -0.533 4.441) 6.067 4.756 ( 14.816 -2.528 -0.265) 15.033 5.328 ( -12.955 -2.200 0.233) 13.143 5.776 ( 4.198 -17.435 -0.440) 17.938 5.999 ( -7.815 -20.557 0.650) 22.002 6.730 ( 1.342 17.713 -3.985) 18.205 6.818 ( -2.813 17.175 0.659) 17.417 ======================= Grid point 137 (32/84) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -5.177 -7.330 0.176) 8.976 1.253 ( 5.177 -7.330 0.176) 8.976 1.552 ( -5.397 5.260 -3.932) 8.501 1.552 ( 5.397 5.260 -3.932) 8.501 1.986 ( -10.728 -0.105 0.311) 10.733 1.986 ( 10.728 -0.105 0.311) 10.733 2.584 ( -7.674 1.072 -3.570) 8.531 2.584 ( 7.674 1.072 -3.570) 8.531 2.803 ( -2.015 9.333 1.193) 9.622 2.803 ( 2.015 9.333 1.193) 9.622 4.027 ( -2.339 0.312 4.065) 4.701 4.027 ( 2.339 0.312 4.065) 4.701 5.054 ( -14.973 -2.737 -0.245) 15.223 5.054 ( 14.973 -2.737 -0.245) 15.223 5.868 ( -5.491 -20.080 0.006) 20.817 5.868 ( 5.491 -20.080 0.006) 20.817 6.765 ( -2.349 18.725 -1.405) 18.924 6.765 ( 2.349 18.725 -1.405) 18.924 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.815 -0.815 1.833) 2.166 0.949 ( 10.843 10.843 2.070) 15.474 1.419 ( -5.198 -5.198 -1.372) 7.479 1.514 ( 7.787 7.787 7.414) 13.276 1.584 ( 12.901 12.901 0.990) 18.272 1.823 ( 3.563 3.563 -0.288) 5.047 2.288 ( 5.512 5.512 -1.028) 7.862 2.606 ( 3.214 3.214 -9.257) 10.312 2.783 ( 4.940 4.940 -4.087) 8.094 3.396 ( 1.348 1.348 4.524) 4.910 3.514 ( 7.201 7.201 -0.467) 10.195 3.869 ( 1.328 1.328 3.925) 4.351 4.357 ( 3.882 3.882 0.367) 5.502 5.505 ( -4.435 -4.435 -0.093) 6.273 5.672 ( -6.842 -6.842 2.265) 9.937 6.055 ( -14.192 -14.192 -0.053) 20.071 6.843 ( 8.791 8.791 -8.470) 15.043 7.020 ( 5.975 5.975 1.868) 8.654 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.30 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 1.479 -5.759 2.469) 6.438 1.188 ( 10.570 3.507 -0.049) 11.137 1.329 ( -1.811 -2.627 -2.902) 4.313 1.648 ( 6.327 7.864 5.314) 11.407 1.795 ( 4.059 3.564 -3.947) 6.690 1.974 ( 13.374 9.332 3.608) 16.702 2.353 ( 1.883 -0.493 -1.265) 2.322 2.627 ( 0.590 2.156 -12.019) 12.225 2.905 ( 5.116 8.861 1.466) 10.336 3.300 ( -7.277 10.487 3.594) 13.261 3.749 ( 12.267 -0.513 0.878) 12.309 3.928 ( 4.567 2.829 3.367) 6.340 4.476 ( 8.402 -0.402 0.238) 8.415 5.456 ( -1.004 -10.161 -0.175) 10.212 5.503 ( -10.489 -4.208 1.162) 11.362 5.797 ( -11.772 -18.818 0.341) 22.200 6.978 ( 5.206 12.482 -5.996) 14.793 7.101 ( 2.461 10.239 1.250) 10.605 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 3.705 -8.318 2.581) 9.465 1.183 ( -4.802 -8.979 2.091) 10.395 1.490 ( 11.069 6.462 -7.094) 14.650 1.723 ( -0.106 6.132 -0.930) 6.203 1.870 ( 6.433 4.901 -0.568) 8.107 2.138 ( -0.359 5.258 0.875) 5.343 2.442 ( 9.172 1.336 -2.348) 9.561 2.646 ( 0.784 2.016 -8.152) 8.434 2.961 ( 1.341 8.541 3.745) 9.422 3.142 ( -8.350 10.904 4.093) 14.331 3.950 ( 7.849 0.838 1.583) 8.051 4.020 ( 3.823 2.596 3.247) 5.648 4.688 ( 13.023 -4.273 -0.081) 13.706 5.260 ( -14.004 -4.998 0.051) 14.869 5.458 ( 1.057 -14.068 -0.186) 14.109 5.607 ( -7.456 -18.647 0.640) 20.093 7.057 ( 3.038 14.875 -3.933) 15.683 7.122 ( -0.129 13.519 -0.076) 13.520 ======================= Grid point 148 (36/84) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -4.771 -9.195 2.317) 10.615 1.087 ( 4.771 -9.195 2.317) 10.615 1.658 ( -5.999 5.764 -5.586) 10.020 1.658 ( 5.999 5.764 -5.586) 10.020 2.030 ( -8.374 4.108 -0.309) 9.332 2.030 ( 8.374 4.108 -0.309) 9.332 2.613 ( -5.519 2.280 -4.123) 7.256 2.613 ( 5.519 2.280 -4.123) 7.256 3.006 ( -4.521 9.892 4.532) 11.783 3.006 ( 4.521 9.892 4.532) 11.783 4.045 ( -1.709 1.832 2.622) 3.627 4.045 ( 1.709 1.832 2.622) 3.627 4.969 ( -15.155 -6.032 -0.199) 16.313 4.969 ( 15.155 -6.032 -0.199) 16.313 5.501 ( -3.538 -16.467 0.156) 16.843 5.501 ( 3.538 -16.467 0.156) 16.843 7.103 ( -1.722 15.237 -1.927) 15.455 7.103 ( 1.722 15.237 -1.927) 15.455 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.30 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -2.574 -2.574 4.708) 5.951 1.132 ( -6.085 -6.085 3.794) 9.404 1.439 ( 10.210 10.210 -7.823) 16.423 1.786 ( 6.319 6.319 3.557) 9.618 1.866 ( 2.883 2.883 -5.652) 6.969 2.217 ( 13.913 13.913 3.826) 20.044 2.328 ( -1.761 -1.761 -3.366) 4.187 2.659 ( 1.833 1.833 -9.575) 9.920 3.040 ( 4.351 4.351 4.209) 7.455 3.401 ( -1.360 -1.360 6.321) 6.607 3.813 ( 7.687 7.687 -0.416) 10.880 4.018 ( 5.825 5.825 1.750) 8.421 4.493 ( 2.571 2.571 0.247) 3.645 5.304 ( -5.403 -5.403 0.009) 7.641 5.407 ( -6.539 -6.539 0.897) 9.291 5.440 ( -16.353 -16.353 -0.042) 23.127 7.180 ( 8.121 8.121 -4.857) 12.470 7.261 ( 6.060 6.060 0.248) 8.574 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.40 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 1.545 -6.210 5.555) 8.474 1.013 ( -5.760 -8.117 4.504) 10.925 1.639 ( 9.243 8.329 -8.566) 15.106 1.846 ( -0.935 6.478 -3.793) 7.565 1.955 ( 7.134 3.141 -2.150) 8.086 2.236 ( -5.443 2.332 -3.977) 7.133 2.514 ( 12.980 7.402 1.272) 14.997 2.700 ( 1.758 3.638 -5.051) 6.468 3.089 ( 1.613 4.105 6.199) 7.608 3.296 ( -7.639 3.835 6.909) 10.991 3.988 ( 8.441 3.787 0.252) 9.255 4.115 ( 2.908 6.534 1.167) 7.246 4.596 ( 8.274 -4.861 -0.084) 9.596 5.104 ( -16.001 -11.733 -0.130) 19.842 5.239 ( -1.387 -8.243 0.051) 8.359 5.313 ( -4.519 -10.134 0.424) 11.105 7.300 ( 4.310 9.915 -3.688) 11.423 7.341 ( 2.250 8.771 -1.038) 9.114 ======================= Grid point 159 (39/84) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -4.268 -8.060 5.244) 10.520 0.913 ( 4.268 -8.060 5.244) 10.520 1.783 ( -5.329 6.779 -7.073) 11.153 1.783 ( 5.329 6.779 -7.073) 11.153 2.106 ( -7.579 2.684 -3.564) 8.795 2.106 ( 7.579 2.684 -3.564) 8.795 2.690 ( -4.135 5.811 -1.281) 7.247 2.690 ( 4.135 5.811 -1.281) 7.247 3.152 ( -5.774 4.541 7.167) 10.263 3.152 ( 5.774 4.541 7.167) 10.263 4.109 ( -3.497 4.770 0.855) 5.976 4.109 ( 3.497 4.770 0.855) 5.976 4.813 ( -13.405 -9.722 -0.211) 16.561 4.813 ( 13.405 -9.722 -0.211) 16.561 5.247 ( -2.056 -9.372 0.149) 9.596 5.247 ( 2.056 -9.372 0.149) 9.596 7.352 ( -1.052 10.143 -2.409) 10.478 7.352 ( 1.052 10.143 -2.409) 10.478 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.40 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -1.696 -1.696 7.518) 7.892 0.874 ( -5.967 -5.967 6.452) 10.622 1.796 ( 7.254 7.254 -8.796) 13.513 1.951 ( 1.556 1.556 -6.747) 7.097 2.005 ( 4.438 4.438 -4.159) 7.529 2.215 ( -3.534 -3.534 -7.441) 8.963 2.706 ( 10.093 10.093 3.108) 14.608 2.783 ( 4.334 4.334 -0.790) 6.180 3.132 ( 1.079 1.079 7.895) 8.041 3.286 ( -4.181 -4.181 8.270) 10.166 4.099 ( 6.939 6.939 -0.288) 9.818 4.241 ( 4.598 4.598 0.284) 6.509 4.522 ( -1.189 -1.189 -0.296) 1.707 4.843 ( -13.328 -13.328 -0.183) 18.850 5.133 ( -2.766 -2.766 0.127) 3.914 5.181 ( -4.542 -4.542 0.138) 6.425 7.446 ( 5.026 5.026 -3.285) 7.830 7.466 ( 4.000 4.000 -2.006) 6.002 ======================= Grid point 170 (41/84) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -2.715 -4.612 7.678) 9.359 0.787 ( 2.715 -4.612 7.678) 9.359 1.911 ( -4.313 5.895 -7.678) 10.597 1.911 ( 4.313 5.895 -7.678) 10.597 2.120 ( -5.841 -0.984 -7.279) 9.385 2.120 ( 5.841 -0.984 -7.279) 9.385 2.829 ( -1.200 7.516 1.962) 7.860 2.829 ( 1.200 7.516 1.962) 7.860 3.181 ( -4.863 -1.173 8.585) 9.936 3.181 ( 4.863 -1.173 8.585) 9.936 4.227 ( -5.145 6.933 -0.040) 8.633 4.227 ( 5.145 6.933 -0.040) 8.633 4.612 ( -9.566 -10.027 -0.306) 13.861 4.612 ( 9.566 -10.027 -0.306) 13.861 5.122 ( -1.425 -3.805 0.089) 4.063 5.122 ( 1.425 -3.805 0.089) 4.063 7.500 ( -0.507 4.947 -2.756) 5.685 7.500 ( 0.507 4.947 -2.756) 5.685 ======================= Grid point 186 (42/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 0.000 8.657) 8.657 0.740 ( 0.000 0.000 8.657) 8.657 1.983 ( 0.000 0.000 -7.170) 7.170 1.983 ( 0.000 0.000 -7.170) 7.170 2.096 ( -0.000 -0.000 -9.292) 9.292 2.096 ( 0.000 0.000 -9.292) 9.292 2.923 ( 0.000 0.000 2.916) 2.916 2.923 ( 0.000 0.000 2.916) 2.916 3.151 ( -0.000 -0.000 9.107) 9.107 3.151 ( 0.000 0.000 9.107) 9.107 4.336 ( -0.000 -0.000 -0.033) 0.033 4.336 ( 0.000 0.000 -0.033) 0.033 4.473 ( 0.000 0.000 -0.500) 0.500 4.473 ( 0.000 0.000 -0.500) 0.500 5.086 ( -0.000 -0.000 0.056) 0.056 5.086 ( 0.000 0.000 0.056) 0.056 7.548 ( 0.000 0.000 -2.886) 2.886 7.548 ( 0.000 0.000 -2.886) 2.886 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.000 -0.000 11.742) 11.742 0.578 ( 0.000 0.000 11.742) 11.742 1.115 ( 0.000 0.000 -8.129) 8.129 1.115 ( 0.000 0.000 -8.129) 8.129 1.393 ( 0.000 0.000 31.423) 31.423 1.789 ( 0.000 0.000 2.202) 2.202 1.789 ( 0.000 0.000 2.202) 2.202 2.390 ( 0.000 0.000 -5.971) 5.971 2.792 ( -0.000 0.000 -19.595) 19.595 3.193 ( -0.000 0.000 -0.082) 0.082 3.193 ( 0.000 0.000 -0.082) 0.082 4.144 ( 0.000 0.000 4.974) 4.974 4.158 ( 0.000 0.000 -0.160) 0.160 5.678 ( 0.000 0.000 -0.024) 0.024 5.678 ( 0.000 0.000 -0.024) 0.024 6.323 ( -0.000 0.000 0.827) 0.827 6.655 ( 0.000 0.000 -0.081) 0.081 6.655 ( -0.000 0.000 -0.081) 0.081 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 13.609 0.000 9.938) 16.852 0.795 ( 12.369 0.000 11.230) 16.707 1.169 ( 5.949 0.000 -8.491) 10.368 1.233 ( 10.988 0.000 -9.076) 14.252 1.465 ( 9.864 0.000 25.874) 27.691 1.783 ( -0.469 0.000 1.884) 1.941 1.785 ( -0.296 0.000 2.287) 2.306 2.394 ( 0.747 0.000 -6.352) 6.396 2.664 ( -9.014 0.000 -14.485) 17.061 3.169 ( -2.463 0.000 -0.079) 2.464 3.354 ( 12.820 0.000 -0.474) 12.829 4.065 ( -5.932 0.000 5.379) 8.007 4.194 ( 3.759 0.000 -0.104) 3.761 5.702 ( 2.438 0.000 -0.028) 2.438 5.856 ( 12.429 0.000 -2.192) 12.621 6.199 ( -8.754 0.000 -2.511) 9.107 6.632 ( -2.296 0.000 -0.075) 2.298 6.711 ( 3.295 0.000 0.728) 3.374 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 5.844 0.000 8.253) 10.113 0.980 ( 9.013 0.000 5.856) 10.748 1.354 ( 11.206 0.000 -6.306) 12.858 1.396 ( 5.322 0.000 1.108) 5.436 1.738 ( 3.239 0.000 6.651) 7.398 1.799 ( 3.087 0.000 2.323) 3.863 1.876 ( 19.805 0.000 2.193) 19.926 2.424 ( 0.448 0.000 -2.163) 2.209 2.524 ( -2.815 0.000 -14.066) 14.345 3.097 ( -4.951 0.000 -0.072) 4.951 3.623 ( 13.700 0.000 1.682) 13.803 3.972 ( -2.702 0.000 4.021) 4.845 4.308 ( 7.839 0.000 -0.145) 7.840 5.772 ( 4.664 0.000 -0.037) 4.664 5.862 ( -10.809 0.000 3.098) 11.244 6.207 ( 7.830 0.000 -9.931) 12.647 6.566 ( -4.425 0.000 -0.062) 4.425 6.737 ( -0.898 0.000 1.750) 1.967 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 8.519 0.000 2.324) 8.830 1.124 ( 6.350 0.000 2.360) 6.774 1.467 ( 1.931 0.000 -0.321) 1.958 1.484 ( 1.100 0.000 -2.183) 2.445 1.761 ( 1.805 0.000 4.940) 5.260 1.971 ( 14.159 0.000 0.875) 14.186 2.210 ( 7.153 0.000 -7.750) 10.546 2.365 ( 0.302 0.000 0.385) 0.489 2.616 ( 7.665 0.000 -5.364) 9.356 2.975 ( -7.549 0.000 -0.064) 7.549 3.860 ( 9.904 0.000 3.952) 10.663 3.986 ( 4.507 0.000 2.254) 5.039 4.502 ( 12.018 0.000 -0.297) 12.021 5.618 ( -13.065 0.000 1.347) 13.135 5.882 ( 6.458 0.000 -0.044) 6.459 6.325 ( 3.856 0.000 -6.783) 7.803 6.461 ( -6.204 0.000 -0.049) 6.204 6.678 ( -4.903 0.000 2.076) 5.324 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 5.885 0.000 0.976) 5.965 1.259 ( 8.441 0.000 -1.942) 8.662 1.446 ( -3.878 0.000 -0.394) 3.898 1.469 ( -1.803 0.000 -2.421) 3.019 1.833 ( 5.634 0.000 2.962) 6.365 2.136 ( -7.876 0.000 -6.520) 10.225 2.278 ( 15.846 0.000 0.120) 15.847 2.510 ( 8.728 0.000 -2.016) 8.958 2.709 ( 0.798 0.000 -1.159) 1.406 2.799 ( -10.370 0.000 -0.054) 10.371 4.024 ( 7.278 0.000 4.943) 8.798 4.098 ( 4.667 0.000 2.347) 5.224 4.772 ( 15.163 0.000 -0.397) 15.168 5.356 ( -13.765 0.000 0.322) 13.768 6.021 ( 7.602 0.000 -0.044) 7.602 6.326 ( -7.436 0.000 -0.041) 7.436 6.378 ( 2.338 0.000 -3.953) 4.593 6.560 ( -6.586 0.000 1.085) 6.675 ======================= Grid point 247 (48/84) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -5.339 0.000 0.298) 5.348 1.353 ( 5.339 0.000 0.298) 5.348 1.397 ( -5.430 0.000 -2.882) 6.147 1.397 ( 5.430 0.000 -2.882) 6.147 1.973 ( -8.231 0.000 -2.112) 8.497 1.973 ( 8.231 0.000 -2.112) 8.497 2.567 ( -13.373 0.000 -0.022) 13.373 2.567 ( 13.373 0.000 -0.022) 13.373 2.655 ( -5.657 0.000 -1.414) 5.831 2.655 ( 5.657 0.000 -1.414) 5.831 4.124 ( -2.212 0.000 3.949) 4.526 4.124 ( 2.212 0.000 3.949) 4.526 5.074 ( -15.121 0.000 -0.242) 15.123 5.074 ( 15.121 0.000 -0.242) 15.123 6.174 ( -7.938 0.000 -0.041) 7.938 6.174 ( 7.938 0.000 -0.041) 7.938 6.444 ( -4.727 0.000 -1.204) 4.878 6.444 ( 4.727 0.000 -1.204) 4.878 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 5.363 5.363 11.445) 13.730 0.870 ( 8.652 8.652 7.465) 14.333 1.181 ( 5.614 5.614 -5.289) 9.540 1.328 ( 5.231 5.231 -7.028) 10.204 1.545 ( 7.781 7.781 19.698) 22.563 1.774 ( -0.443 -0.443 1.202) 1.355 1.842 ( 6.736 6.736 1.581) 9.656 2.406 ( 1.603 1.603 -6.596) 6.974 2.587 ( -6.075 -6.075 -12.835) 15.445 3.275 ( 4.129 4.129 -0.257) 5.845 3.355 ( 4.831 4.831 0.484) 6.849 4.021 ( -3.662 -3.662 5.020) 7.212 4.221 ( 2.976 2.976 0.001) 4.209 5.635 ( -2.219 -2.219 -0.050) 3.139 5.972 ( 0.818 0.818 3.213) 3.415 6.211 ( 5.702 5.702 -9.366) 12.359 6.496 ( -7.951 -7.951 -0.084) 11.244 6.828 ( 5.920 5.920 1.034) 8.435 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 4.768 1.740 7.330) 8.915 0.999 ( 5.708 0.750 4.107) 7.072 1.375 ( 4.132 1.485 -5.021) 6.670 1.427 ( 11.570 4.702 1.347) 12.561 1.698 ( 7.236 -2.451 10.158) 12.710 1.764 ( 0.137 1.532 1.242) 1.977 2.076 ( 14.721 12.281 -1.080) 19.201 2.436 ( -3.454 -0.530 -3.196) 4.736 2.516 ( 4.648 2.266 -12.598) 13.618 3.225 ( -5.166 11.743 0.317) 12.833 3.588 ( 13.850 -3.370 1.859) 14.374 3.960 ( -1.650 -0.986 3.725) 4.192 4.317 ( 6.899 1.184 0.071) 7.001 5.634 ( 1.686 -8.755 -0.220) 8.919 5.835 ( -11.023 -3.485 2.840) 11.904 6.335 ( -6.160 -10.851 -0.411) 12.484 6.407 ( 7.905 10.163 -8.547) 15.454 6.904 ( 1.785 9.710 1.537) 9.991 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 5.024 -2.229 0.902) 5.570 1.140 ( 8.823 1.387 3.435) 9.569 1.379 ( -1.465 -4.474 -3.581) 5.914 1.612 ( 3.525 8.088 4.192) 9.768 1.742 ( 1.603 -1.873 0.465) 2.509 1.941 ( 14.062 0.523 3.563) 14.516 2.293 ( 1.809 4.162 -12.061) 12.887 2.359 ( 2.935 -0.155 0.960) 3.092 2.690 ( 9.264 8.202 -3.085) 12.751 3.101 ( -7.318 11.651 0.578) 13.771 3.839 ( 11.059 -2.155 3.449) 11.783 3.983 ( 4.211 -0.126 2.401) 4.849 4.493 ( 11.132 -0.774 -0.092) 11.160 5.595 ( -12.712 -2.405 1.287) 13.001 5.689 ( 3.257 -13.475 -0.521) 13.872 6.181 ( -8.462 -18.550 0.742) 20.402 6.548 ( 5.606 15.727 -6.327) 17.855 6.899 ( -2.139 13.367 1.448) 13.614 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 5.069 -4.829 0.049) 7.001 1.313 ( 3.824 -1.257 -1.504) 4.297 1.343 ( 2.160 -1.638 -0.607) 2.778 1.590 ( -3.867 5.821 -0.767) 7.031 1.826 ( 6.067 0.156 1.589) 6.273 2.087 ( -3.280 -1.736 -3.462) 5.075 2.339 ( 10.396 3.323 -2.748) 11.255 2.496 ( 6.175 -0.159 -2.567) 6.689 2.802 ( 2.013 9.085 -0.087) 9.306 2.944 ( -8.342 12.453 0.692) 15.005 4.019 ( 7.510 -0.507 4.430) 8.734 4.087 ( 4.612 -0.812 2.350) 5.239 4.750 ( 14.714 -2.288 -0.279) 14.893 5.334 ( -13.898 -2.356 0.253) 14.099 5.765 ( 4.434 -17.290 -0.491) 17.856 6.014 ( -8.302 -20.348 0.662) 21.986 6.641 ( 4.382 17.716 -3.720) 18.625 6.830 ( -4.636 16.444 0.432) 17.090 ======================= Grid point 258 (53/84) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -4.480 -5.924 -0.413) 7.439 1.251 ( 4.480 -5.924 -0.413) 7.439 1.486 ( -6.715 4.410 -1.805) 8.234 1.486 ( 6.715 4.410 -1.805) 8.234 1.961 ( -7.403 -0.302 -2.248) 7.742 1.961 ( 7.403 -0.302 -2.248) 7.742 2.527 ( -5.017 -0.662 -1.500) 5.279 2.527 ( 5.017 -0.662 -1.500) 5.279 2.821 ( -2.526 12.554 0.491) 12.815 2.821 ( 2.526 12.554 0.491) 12.815 4.117 ( -1.930 -0.615 3.663) 4.186 4.117 ( 1.930 -0.615 3.663) 4.186 5.048 ( -15.209 -2.685 -0.220) 15.445 5.048 ( 15.209 -2.685 -0.220) 15.445 5.868 ( -6.335 -19.814 0.019) 20.802 5.868 ( 6.335 -19.814 0.019) 20.802 6.732 ( -4.994 18.133 -1.408) 18.861 6.732 ( 4.994 18.133 -1.408) 18.861 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.141 0.141 1.861) 1.871 1.041 ( 5.746 5.746 6.318) 10.293 1.356 ( -2.751 -2.751 -4.642) 6.056 1.605 ( 9.909 9.909 0.801) 14.036 1.718 ( 3.590 3.590 11.399) 12.479 1.817 ( 5.468 5.468 -0.167) 7.735 2.271 ( 7.554 7.554 -5.053) 11.817 2.373 ( -4.519 -4.519 -7.317) 9.715 2.681 ( 12.363 12.363 -4.857) 18.147 3.494 ( 2.222 2.222 3.803) 4.933 3.503 ( 7.156 7.156 -0.472) 10.131 3.949 ( 0.418 0.418 3.023) 3.081 4.365 ( 4.006 4.006 0.335) 5.675 5.503 ( -4.420 -4.420 -0.073) 6.252 5.726 ( -7.753 -7.753 2.322) 11.208 6.054 ( -14.165 -14.165 -0.054) 20.033 6.658 ( 11.491 11.491 -7.615) 17.947 7.057 ( 5.684 5.684 1.491) 8.175 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.989 -2.376 2.614) 4.054 1.196 ( 9.372 4.796 1.348) 10.614 1.291 ( -3.414 -4.508 -1.483) 5.846 1.718 ( 0.619 0.336 -2.670) 2.761 1.765 ( 3.432 6.049 5.812) 9.063 2.038 ( 12.960 9.383 2.244) 16.157 2.286 ( -2.847 -3.309 -9.264) 10.241 2.408 ( 6.774 4.478 -3.537) 8.857 2.906 ( 8.973 11.999 -0.797) 15.005 3.368 ( -7.350 13.877 2.353) 15.879 3.783 ( 13.219 -2.965 1.987) 13.692 3.994 ( 4.191 1.698 2.376) 5.108 4.481 ( 8.042 -0.138 0.235) 8.047 5.452 ( -1.106 -9.856 -0.153) 9.919 5.529 ( -12.190 -4.435 1.074) 13.016 5.805 ( -10.992 -19.285 0.418) 22.202 6.843 ( 7.604 13.520 -5.698) 16.525 7.126 ( 1.396 9.435 0.964) 9.586 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 3.516 -4.408 2.731) 6.265 1.216 ( -3.774 -5.407 0.211) 6.597 1.393 ( 9.594 4.076 -1.358) 10.512 1.670 ( -4.257 2.898 -2.599) 5.768 1.860 ( 5.494 2.692 -0.240) 6.123 2.095 ( -5.031 1.383 -5.299) 7.437 2.403 ( 11.515 4.598 -0.917) 12.433 2.530 ( 4.980 3.863 -2.315) 6.714 3.016 ( 3.064 11.324 1.449) 11.820 3.215 ( -7.964 13.806 2.426) 16.122 4.001 ( 8.643 -1.248 2.670) 9.132 4.085 ( 3.874 1.174 2.364) 4.688 4.686 ( 12.732 -4.123 -0.084) 13.383 5.261 ( -14.715 -5.282 0.061) 15.635 5.454 ( 1.213 -13.711 -0.190) 13.766 5.622 ( -7.727 -18.780 0.667) 20.318 6.967 ( 5.310 14.877 -3.834) 16.255 7.118 ( -1.979 12.595 -0.239) 12.752 ======================= Grid point 269 (57/84) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -3.971 -5.443 2.071) 7.049 1.140 ( 3.971 -5.443 2.071) 7.049 1.559 ( -7.122 3.614 -2.972) 8.522 1.559 ( 7.122 3.614 -2.972) 8.522 1.976 ( -6.272 1.300 -3.962) 7.531 1.976 ( 6.272 1.300 -3.962) 7.532 2.561 ( -3.086 4.236 -0.853) 5.310 2.561 ( 3.086 4.236 -0.853) 5.310 3.081 ( -4.918 12.875 2.350) 13.982 3.081 ( 4.918 12.875 2.350) 13.982 4.108 ( -2.068 -0.022 2.718) 3.415 4.108 ( 2.068 -0.022 2.718) 3.415 4.965 ( -15.177 -6.006 -0.188) 16.323 4.965 ( 15.177 -6.006 -0.188) 16.323 5.505 ( -4.191 -16.396 0.172) 16.924 5.505 ( 4.191 -16.396 0.172) 16.924 7.057 ( -3.973 14.600 -1.959) 15.257 7.057 ( 3.973 14.600 -1.959) 15.257 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.481 -0.481 5.306) 5.350 1.199 ( -4.535 -4.535 0.711) 6.452 1.330 ( 8.188 8.188 -1.010) 11.623 1.743 ( 1.303 1.303 -5.222) 5.538 1.837 ( 2.229 2.229 2.604) 4.088 2.196 ( -4.450 -4.450 -9.417) 11.327 2.289 ( 13.796 13.796 2.597) 19.682 2.518 ( 6.535 6.535 -2.633) 9.609 3.104 ( 7.444 7.444 1.660) 10.658 3.532 ( -0.400 -0.400 5.247) 5.277 3.803 ( 7.764 7.764 -0.427) 10.989 4.059 ( 4.738 4.738 1.743) 6.923 4.499 ( 2.312 2.312 0.244) 3.279 5.305 ( -5.308 -5.308 0.015) 7.507 5.428 ( -7.242 -7.242 0.929) 10.284 5.439 ( -16.387 -16.387 -0.046) 23.175 7.067 ( 9.330 9.330 -4.862) 14.062 7.265 ( 4.798 4.798 0.154) 6.788 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 1.767 -2.788 6.406) 7.207 1.114 ( -4.056 -4.857 3.883) 7.425 1.498 ( 8.362 6.406 -3.836) 11.211 1.731 ( -2.767 3.424 -5.473) 7.024 1.894 ( 3.895 0.405 -2.650) 4.729 2.092 ( -5.591 -2.010 -8.533) 10.398 2.555 ( 11.599 10.537 1.928) 15.789 2.644 ( 5.529 7.409 -0.527) 9.260 3.201 ( 3.415 6.902 3.771) 8.575 3.430 ( -7.577 6.642 4.842) 11.179 3.997 ( 9.412 1.939 0.583) 9.628 4.144 ( 2.660 4.852 1.365) 5.699 4.594 ( 7.911 -5.016 -0.083) 9.368 5.101 ( -16.177 -11.788 -0.125) 20.016 5.240 ( -1.345 -8.046 0.051) 8.158 5.324 ( -4.923 -10.570 0.447) 11.669 7.213 ( 5.744 10.185 -3.787) 12.291 7.317 ( 0.638 7.689 -1.043) 7.785 ======================= Grid point 280 (60/84) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -3.228 -4.318 5.860) 7.962 1.042 ( 3.228 -4.318 5.860) 7.962 1.642 ( -6.115 4.864 -5.131) 9.348 1.642 ( 6.115 4.864 -5.131) 9.348 1.985 ( -5.189 -0.814 -6.470) 8.334 1.985 ( 5.190 -0.814 -6.470) 8.334 2.693 ( -1.788 8.875 0.944) 9.103 2.693 ( 1.788 8.875 0.944) 9.103 3.286 ( -6.100 7.217 4.674) 10.542 3.286 ( 6.100 7.217 4.674) 10.542 4.132 ( -3.983 2.921 1.152) 5.071 4.132 ( 3.983 2.921 1.152) 5.071 4.808 ( -13.424 -9.791 -0.208) 16.616 4.808 ( 13.424 -9.791 -0.208) 16.616 5.250 ( -2.288 -9.440 0.157) 9.714 5.250 ( 2.288 -9.440 0.157) 9.714 7.295 ( -2.710 9.625 -2.457) 10.297 7.295 ( 2.710 9.625 -2.457) 10.297 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.364 -0.364 8.707) 8.722 1.031 ( -3.605 -3.605 7.079) 8.724 1.628 ( 6.520 6.520 -5.927) 10.961 1.784 ( 0.798 0.798 -7.910) 7.990 1.893 ( 0.749 0.749 -4.648) 4.767 2.028 ( -4.021 -4.021 -9.052) 10.690 2.771 ( 9.936 9.936 2.464) 14.266 2.796 ( 7.175 7.175 1.268) 10.226 3.287 ( 2.597 2.597 5.685) 6.769 3.452 ( -3.543 -3.543 6.265) 8.022 4.093 ( 7.014 7.014 -0.292) 9.923 4.250 ( 4.087 4.087 0.471) 5.798 4.515 ( -1.458 -1.458 -0.296) 2.083 4.839 ( -13.449 -13.449 -0.182) 19.021 5.136 ( -2.775 -2.775 0.127) 3.927 5.185 ( -4.735 -4.735 0.148) 6.698 7.367 ( 5.595 5.595 -3.453) 8.633 7.420 ( 2.926 2.926 -1.946) 4.572 ======================= Grid point 291 (62/84) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -1.859 -2.328 8.880) 9.366 0.976 ( 1.859 -2.328 8.880) 9.366 1.740 ( -4.533 4.749 -7.293) 9.812 1.740 ( 4.533 4.749 -7.293) 9.812 1.947 ( -3.989 -2.702 -7.675) 9.062 1.947 ( 3.989 -2.702 -7.675) 9.062 2.879 ( -0.104 9.026 2.150) 9.279 2.879 ( 0.104 9.026 2.150) 9.279 3.352 ( -4.929 -0.014 6.399) 8.078 3.352 ( 4.929 -0.014 6.399) 8.078 4.227 ( -5.588 6.425 0.031) 8.515 4.227 ( 5.588 6.425 0.031) 8.515 4.605 ( -9.718 -10.185 -0.300) 14.080 4.605 ( 9.718 -10.185 -0.300) 14.080 5.124 ( -1.391 -3.875 0.090) 4.118 5.124 ( 1.391 -3.875 0.090) 4.118 7.435 ( -1.380 4.645 -2.810) 5.602 7.435 ( 1.380 4.645 -2.810) 5.602 ======================= Grid point 307 (63/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 0.000 10.006) 10.006 0.953 ( 0.000 0.000 10.006) 10.006 1.801 ( 0.000 0.000 -8.866) 8.866 1.801 ( 0.000 0.000 -8.866) 8.866 1.906 ( -0.000 -0.000 -7.266) 7.266 1.906 ( 0.000 0.000 -7.266) 7.266 2.985 ( 0.000 0.000 2.389) 2.389 2.985 ( 0.000 0.000 2.389) 2.389 3.336 ( -0.000 -0.000 6.980) 6.980 3.336 ( 0.000 0.000 6.980) 6.980 4.335 ( -0.000 -0.000 -0.030) 0.030 4.335 ( 0.000 0.000 -0.030) 0.030 4.461 ( 0.000 0.000 -0.502) 0.502 4.461 ( 0.000 0.000 -0.502) 0.502 5.087 ( -0.000 -0.000 0.056) 0.056 5.087 ( 0.000 0.000 0.056) 0.056 7.480 ( 0.000 0.000 -2.940) 2.940 7.480 ( 0.000 0.000 -2.940) 2.940 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 -0.000 0.000) 0.000 0.743 ( -0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 -0.000 0.000) 0.000 1.964 ( 0.000 0.000 -0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 6.333 ( -0.000 -0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.654 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 365 (65/84) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 16.043 0.000 0.000) 16.043 1.009 ( 2.071 0.000 0.000) 2.071 1.010 ( 1.790 0.000 0.000) 1.790 1.038 ( 22.859 0.000 0.000) 22.859 1.799 ( -0.855 0.000 0.000) 0.855 1.810 ( -0.226 0.000 0.000) 0.226 1.953 ( -0.046 0.000 -0.000) 0.046 2.108 ( 3.000 0.000 0.000) 3.000 2.525 ( -4.995 0.000 0.000) 4.995 3.168 ( -2.459 0.000 0.000) 2.459 3.347 ( 13.446 0.000 0.000) 13.446 4.122 ( -6.023 0.000 0.000) 6.023 4.193 ( 3.726 0.000 0.000) 3.726 5.701 ( 2.433 0.000 0.000) 2.433 5.832 ( 13.139 0.000 0.000) 13.139 6.178 ( -12.645 0.000 0.000) 12.645 6.631 ( -2.290 0.000 0.000) 2.290 6.720 ( 3.951 0.000 0.000) 3.951 ======================= Grid point 367 (66/84) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.512 0.000 0.000) 2.512 1.067 ( 3.777 0.000 0.000) 3.777 1.264 ( 16.001 0.000 0.000) 16.001 1.387 ( 9.466 0.000 0.000) 9.466 1.813 ( 2.241 0.000 0.000) 2.241 1.824 ( 2.830 0.000 0.000) 2.830 1.996 ( 4.366 0.000 -0.000) 4.366 2.261 ( 13.554 0.000 0.000) 13.554 2.424 ( -4.740 0.000 0.000) 4.740 3.096 ( -4.946 0.000 0.000) 4.946 3.638 ( 15.061 0.000 0.000) 15.061 4.017 ( -3.638 0.000 0.000) 3.638 4.306 ( 7.780 0.000 0.000) 7.780 5.771 ( 4.659 0.000 0.000) 4.659 5.909 ( -14.128 0.000 0.000) 14.128 6.086 ( 11.099 0.000 0.000) 11.099 6.565 ( -4.416 0.000 0.000) 4.416 6.757 ( -0.416 0.000 0.000) 0.416 ======================= Grid point 369 (67/84) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 5.203 0.000 0.000) 5.203 1.153 ( 4.897 0.000 0.000) 4.897 1.457 ( 3.080 0.000 0.000) 3.080 1.457 ( 0.296 0.000 0.000) 0.296 1.851 ( 1.400 0.000 0.000) 1.400 1.981 ( 13.323 0.000 0.000) 13.323 2.075 ( 1.569 0.000 -0.000) 1.569 2.378 ( 1.628 0.000 -0.000) 1.628 2.558 ( 13.099 0.000 0.000) 13.099 2.974 ( -7.544 0.000 0.000) 7.544 3.910 ( 12.241 0.000 0.000) 12.241 4.006 ( 2.774 0.000 0.000) 2.774 4.499 ( 11.902 0.000 0.000) 11.902 5.634 ( -13.885 0.000 0.000) 13.885 5.881 ( 6.456 0.000 0.000) 6.456 6.247 ( 5.589 0.000 0.000) 5.589 6.460 ( -6.197 0.000 0.000) 6.197 6.702 ( -5.051 0.000 0.000) 5.051 ======================= Grid point 371 (68/84) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 6.723 0.000 0.000) 6.723 1.254 ( 5.335 0.000 0.000) 5.335 1.439 ( -2.186 0.000 0.000) 2.186 1.441 ( -3.285 0.000 0.000) 3.285 1.881 ( 2.116 0.000 0.000) 2.116 2.035 ( -4.402 0.000 -0.000) 4.402 2.280 ( 15.676 0.000 0.000) 15.676 2.491 ( 8.146 0.000 -0.000) 8.146 2.699 ( 1.328 0.000 0.000) 1.328 2.799 ( -10.361 0.000 0.000) 10.361 4.102 ( 5.569 0.000 -0.000) 5.569 4.103 ( 6.986 0.000 0.000) 6.986 4.768 ( 15.175 0.000 0.000) 15.175 5.360 ( -14.235 0.000 0.000) 14.235 6.020 ( 7.604 0.000 0.000) 7.604 6.326 ( -7.434 0.000 0.000) 7.434 6.332 ( 3.975 0.000 0.000) 3.975 6.573 ( -7.614 0.000 -0.000) 7.614 ======================= Grid point 373 (69/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -4.982 0.000 0.000) 4.982 1.357 ( 4.982 0.000 0.000) 4.982 1.366 ( -5.205 0.000 0.000) 5.205 1.366 ( 5.205 0.000 0.000) 5.205 1.944 ( -4.253 0.000 0.000) 4.253 1.944 ( 4.253 0.000 0.000) 4.253 2.567 ( -13.338 0.000 0.000) 13.338 2.567 ( 13.338 0.000 0.000) 13.338 2.641 ( -6.243 0.000 0.000) 6.243 2.641 ( 6.243 0.000 0.000) 6.243 4.169 ( -0.356 0.000 0.000) 0.356 4.169 ( 0.356 0.000 0.000) 0.356 5.071 ( -15.321 0.000 0.000) 15.321 5.071 ( 15.321 0.000 0.000) 15.321 6.174 ( -7.940 0.000 0.000) 7.940 6.174 ( 7.940 0.000 0.000) 7.940 6.430 ( -6.358 0.000 0.000) 6.358 6.430 ( 6.358 0.000 0.000) 6.358 ======================= Grid point 387 (70/84) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.286 0.286 -0.000) 0.404 1.054 ( 2.450 2.450 0.000) 3.464 1.082 ( 14.038 14.038 0.000) 19.853 1.165 ( 10.175 10.175 0.000) 14.390 1.788 ( -1.008 -1.008 0.000) 1.425 1.858 ( 4.404 4.404 0.000) 6.228 1.949 ( 0.516 0.516 -0.000) 0.730 2.135 ( 4.235 4.235 0.000) 5.989 2.481 ( -3.793 -3.793 0.000) 5.364 3.272 ( 4.045 4.045 0.000) 5.720 3.357 ( 5.841 5.841 0.000) 8.260 4.075 ( -4.085 -4.085 0.000) 5.777 4.221 ( 3.068 3.068 0.000) 4.339 5.634 ( -2.230 -2.230 0.000) 3.154 6.032 ( 14.093 14.093 0.000) 19.931 6.089 ( -8.664 -8.664 -0.000) 12.253 6.495 ( -7.949 -7.949 0.000) 11.242 6.840 ( 6.261 6.261 0.000) 8.854 ======================= Grid point 389 (71/84) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.893 -1.172 0.000) 2.226 1.109 ( 3.578 2.144 0.000) 4.171 1.283 ( 4.129 0.161 0.000) 4.132 1.437 ( 17.314 6.716 0.000) 18.570 1.756 ( -2.229 -0.184 0.000) 2.237 1.937 ( 3.401 3.858 0.000) 5.143 1.999 ( 4.247 0.914 -0.000) 4.344 2.344 ( 16.318 9.636 0.000) 18.951 2.401 ( -3.710 -2.014 0.000) 4.222 3.227 ( -4.911 12.106 0.000) 13.064 3.608 ( 14.825 -3.069 0.000) 15.140 4.002 ( -2.464 -1.306 0.000) 2.789 4.318 ( 6.877 1.379 0.000) 7.014 5.632 ( 1.559 -8.651 0.000) 8.790 5.871 ( -12.728 -3.875 0.000) 13.304 6.293 ( 11.554 14.905 0.000) 18.859 6.346 ( -7.568 -15.036 0.000) 16.833 6.922 ( 1.960 9.730 0.000) 9.926 ======================= Grid point 391 (72/84) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.750 -2.548 0.000) 4.534 1.203 ( 6.005 2.538 0.000) 6.519 1.317 ( 0.199 -5.455 0.000) 5.458 1.654 ( -0.629 10.236 0.000) 10.256 1.763 ( 6.261 -4.217 0.000) 7.549 2.053 ( 10.332 3.420 0.000) 10.883 2.065 ( 0.738 -0.425 -0.000) 0.851 2.375 ( 2.251 -0.048 0.000) 2.252 2.655 ( 12.746 9.648 0.000) 15.986 3.107 ( -7.218 12.300 0.000) 14.261 3.882 ( 12.613 -2.770 0.000) 12.914 4.006 ( 3.133 0.113 0.000) 3.135 4.492 ( 10.985 -0.565 0.000) 10.999 5.610 ( -13.666 -2.427 0.000) 13.880 5.682 ( 3.348 -13.418 0.000) 13.830 6.190 ( -8.401 -18.741 0.000) 20.538 6.474 ( 7.281 16.175 0.000) 17.738 6.916 ( -2.457 13.113 0.000) 13.341 ======================= Grid point 393 (73/84) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 4.748 -4.064 0.000) 6.250 1.301 ( -1.840 -5.957 0.000) 6.235 1.335 ( 7.142 3.489 0.000) 7.949 1.582 ( -4.924 5.623 0.000) 7.474 1.855 ( 3.440 -1.051 0.000) 3.597 2.018 ( -4.333 -1.124 -0.000) 4.477 2.313 ( 13.786 2.873 0.000) 14.083 2.474 ( 5.940 -0.222 0.000) 5.944 2.801 ( 2.608 9.654 0.000) 10.000 2.951 ( -8.318 13.189 0.000) 15.593 4.083 ( 7.453 -1.908 -0.000) 7.693 4.101 ( 5.220 0.032 0.000) 5.220 4.746 ( 14.668 -2.164 0.000) 14.827 5.337 ( -14.340 -2.437 0.000) 14.546 5.759 ( 4.588 -17.176 0.000) 17.778 6.022 ( -8.552 -20.241 0.000) 21.974 6.598 ( 5.833 17.674 0.000) 18.612 6.835 ( -5.516 16.063 0.000) 16.984 ======================= Grid point 395 (74/84) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -3.904 -5.253 0.000) 6.545 1.244 ( 3.904 -5.253 0.000) 6.545 1.471 ( -6.426 4.356 0.000) 7.764 1.471 ( 6.426 4.356 0.000) 7.764 1.929 ( -4.337 -0.878 0.000) 4.425 1.929 ( 4.337 -0.878 0.000) 4.425 2.514 ( -4.457 -0.805 0.000) 4.529 2.514 ( 4.457 -0.805 0.000) 4.529 2.826 ( -2.782 13.417 0.000) 13.702 2.826 ( 2.782 13.417 0.000) 13.702 4.159 ( -0.161 -0.923 0.000) 0.937 4.159 ( 0.161 -0.923 0.000) 0.937 5.046 ( -15.345 -2.665 0.000) 15.575 5.046 ( 15.345 -2.665 0.000) 15.575 5.869 ( -6.773 -19.674 0.000) 20.807 5.869 ( 6.773 -19.674 0.000) 20.807 6.716 ( -6.263 17.821 0.000) 18.889 6.716 ( 6.263 17.821 0.000) 18.889 ======================= Grid point 411 (75/84) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.683 0.683 0.000) 0.966 1.156 ( 3.353 3.353 0.000) 4.741 1.263 ( -1.505 -1.505 -0.000) 2.128 1.613 ( 7.996 7.996 0.000) 11.308 1.816 ( 6.774 6.774 0.000) 9.580 1.953 ( -0.318 -0.318 0.000) 0.449 2.043 ( 2.906 2.906 -0.000) 4.110 2.363 ( -1.063 -1.063 0.000) 1.503 2.618 ( 16.043 16.043 0.000) 22.689 3.497 ( 7.129 7.129 0.000) 10.082 3.536 ( 3.020 3.020 0.000) 4.271 3.983 ( -0.047 -0.047 0.000) 0.066 4.369 ( 4.076 4.076 0.000) 5.764 5.503 ( -4.416 -4.416 0.000) 6.246 5.753 ( -8.309 -8.309 0.000) 11.751 6.053 ( -14.152 -14.152 0.000) 20.014 6.569 ( 12.559 12.559 0.000) 17.761 7.074 ( 5.549 5.549 0.000) 7.847 ======================= Grid point 413 (76/84) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 2.241 -0.564 0.000) 2.311 1.236 ( -1.218 -3.086 0.000) 3.318 1.254 ( 6.443 3.199 -0.000) 7.193 1.685 ( 0.098 -1.227 0.000) 1.231 1.873 ( -0.988 7.353 0.000) 7.419 2.063 ( -1.580 -0.383 0.000) 1.626 2.112 ( 15.072 5.167 -0.000) 15.933 2.397 ( 4.818 3.023 0.000) 5.688 2.894 ( 10.818 13.172 0.000) 17.045 3.393 ( -7.254 15.299 0.000) 16.931 3.809 ( 13.787 -4.219 0.000) 14.418 4.020 ( 3.896 1.595 0.000) 4.210 4.484 ( 7.870 -0.008 0.000) 7.870 5.451 ( -1.156 -9.709 0.000) 9.777 5.541 ( -13.059 -4.524 0.000) 13.821 5.811 ( -10.596 -19.518 0.000) 22.209 6.776 ( 8.711 13.919 0.000) 16.420 7.137 ( 0.883 9.070 0.000) 9.113 ======================= Grid point 415 (77/84) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 3.335 -2.048 0.000) 3.914 1.209 ( -1.780 -3.631 0.000) 4.044 1.394 ( 7.488 3.062 0.000) 8.090 1.640 ( -4.247 1.123 0.000) 4.393 1.873 ( 1.328 1.844 0.000) 2.272 1.999 ( -4.158 -1.161 -0.000) 4.317 2.398 ( 12.613 6.528 0.000) 14.202 2.513 ( 5.517 4.445 0.000) 7.085 3.030 ( 3.926 12.400 0.000) 13.007 3.241 ( -7.937 14.981 0.000) 16.954 4.035 ( 8.793 -2.653 0.000) 9.184 4.110 ( 4.140 1.198 0.000) 4.310 4.685 ( 12.586 -4.044 0.000) 13.220 5.262 ( -15.052 -5.427 0.000) 16.000 5.452 ( 1.300 -13.523 0.000) 13.586 5.630 ( -7.876 -18.843 0.000) 20.423 6.922 ( 6.423 14.821 0.000) 16.153 7.115 ( -2.883 12.160 0.000) 12.497 ======================= Grid point 417 (78/84) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -3.006 -3.220 0.000) 4.405 1.162 ( 3.006 -3.220 0.000) 4.405 1.533 ( -6.434 2.526 0.000) 6.912 1.533 ( 6.434 2.526 0.000) 6.912 1.921 ( -3.424 -0.269 0.000) 3.434 1.921 ( 3.424 -0.269 0.000) 3.434 2.556 ( -2.551 5.100 0.000) 5.702 2.556 ( 2.551 5.100 0.000) 5.702 3.105 ( -5.166 14.061 0.000) 14.979 3.105 ( 5.166 14.061 0.000) 14.979 4.140 ( -1.743 -0.745 0.000) 1.895 4.140 ( 1.743 -0.745 0.000) 1.895 4.963 ( -15.197 -5.999 0.000) 16.338 4.963 ( 15.197 -5.999 0.000) 16.338 5.507 ( -4.526 -16.363 0.000) 16.978 5.507 ( 4.526 -16.363 0.000) 16.978 7.034 ( -5.083 14.271 0.000) 15.149 7.034 ( 5.083 14.271 0.000) 15.149 ======================= Grid point 435 (79/84) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.859 0.859 0.000) 1.214 1.188 ( -1.974 -1.974 0.000) 2.791 1.343 ( 5.871 5.871 0.000) 8.303 1.679 ( 0.055 0.055 0.000) 0.078 1.910 ( -1.519 -1.519 0.000) 2.148 2.030 ( -2.941 -2.941 -0.000) 4.159 2.318 ( 13.839 13.839 0.000) 19.571 2.502 ( 7.128 7.128 0.000) 10.080 3.119 ( 8.935 8.935 0.000) 12.636 3.593 ( -0.149 -0.149 0.000) 0.211 3.798 ( 7.804 7.804 0.000) 11.037 4.079 ( 4.407 4.407 0.000) 6.232 4.502 ( 2.185 2.185 0.000) 3.091 5.305 ( -5.260 -5.260 0.000) 7.438 5.438 ( -16.407 -16.407 0.000) 23.203 5.439 ( -7.591 -7.591 0.000) 10.735 7.009 ( 9.890 9.890 0.000) 13.986 7.267 ( 4.197 4.197 0.000) 5.936 ======================= Grid point 437 (80/84) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.930 -0.567 0.000) 2.012 1.153 ( -1.805 -2.248 0.000) 2.883 1.470 ( 6.599 4.645 0.000) 8.070 1.662 ( -2.266 1.362 0.000) 2.644 1.882 ( -0.473 -1.065 0.000) 1.165 1.961 ( -3.633 -2.669 -0.000) 4.508 2.577 ( 11.189 11.228 0.000) 15.851 2.644 ( 6.366 8.386 0.000) 10.528 3.241 ( 4.330 8.314 0.000) 9.374 3.483 ( -7.794 8.124 0.000) 11.258 4.005 ( 9.922 0.710 0.000) 9.947 4.161 ( 2.598 4.168 0.000) 4.912 4.593 ( 7.730 -5.092 0.000) 9.257 5.099 ( -16.267 -11.820 0.000) 20.108 5.241 ( -1.321 -7.948 0.000) 8.057 5.329 ( -5.133 -10.791 0.000) 11.949 7.168 ( 6.473 10.290 0.000) 12.156 7.305 ( -0.173 7.172 -0.000) 7.174 ======================= Grid point 439 (81/84) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -2.146 -1.758 0.000) 2.774 1.114 ( 2.146 -1.758 0.000) 2.774 1.588 ( -5.157 3.147 0.000) 6.041 1.588 ( 5.157 3.147 0.000) 6.041 1.901 ( -2.263 -1.915 0.000) 2.964 1.901 ( 2.263 -1.915 0.000) 2.964 2.706 ( -1.222 9.704 0.000) 9.781 2.706 ( 1.222 9.704 0.000) 9.781 3.337 ( -6.323 8.585 0.000) 10.662 3.337 ( 6.323 8.585 0.000) 10.662 4.147 ( -4.164 1.954 0.000) 4.600 4.147 ( 4.164 1.954 0.000) 4.600 4.806 ( -13.434 -9.825 0.000) 16.643 4.806 ( 13.434 -9.825 0.000) 16.643 5.252 ( -2.410 -9.478 0.000) 9.780 5.252 ( 2.410 -9.478 0.000) 9.780 7.267 ( -3.566 9.362 0.000) 10.018 7.267 ( 3.566 9.362 0.000) 10.018 ======================= Grid point 459 (82/84) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.540 0.540 0.000) 0.764 1.116 ( -1.532 -1.532 0.000) 2.167 1.567 ( 4.918 4.918 0.000) 6.955 1.681 ( 0.062 0.062 0.000) 0.088 1.852 ( -1.265 -1.265 0.000) 1.789 1.902 ( -3.050 -3.050 -0.000) 4.314 2.798 ( 9.898 9.898 0.000) 13.997 2.812 ( 7.845 7.845 0.000) 11.095 3.349 ( 3.416 3.416 0.000) 4.831 3.522 ( -3.294 -3.294 0.000) 4.658 4.089 ( 7.052 7.052 0.000) 9.972 4.256 ( 3.777 3.777 0.000) 5.341 4.511 ( -1.593 -1.593 0.000) 2.253 4.837 ( -13.509 -13.509 0.000) 19.104 5.137 ( -2.779 -2.779 0.000) 3.930 5.186 ( -4.838 -4.838 0.000) 6.842 7.326 ( 5.892 5.892 0.000) 8.333 7.397 ( 2.376 2.376 -0.000) 3.360 ======================= Grid point 461 (83/84) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -1.158 -0.715 0.000) 1.361 1.090 ( 1.158 -0.715 0.000) 1.361 1.650 ( -3.233 2.873 0.000) 4.325 1.650 ( 3.233 2.873 0.000) 4.325 1.854 ( -1.556 -2.469 0.000) 2.918 1.854 ( 1.556 -2.469 0.000) 2.918 2.904 ( -0.140 9.365 0.000) 9.366 2.904 ( 0.140 9.365 0.000) 9.366 3.423 ( -5.047 0.659 0.000) 5.090 3.423 ( 5.047 0.659 0.000) 5.090 4.227 ( -5.851 6.081 0.000) 8.439 4.227 ( 5.851 6.081 0.000) 8.439 4.602 ( -9.791 -10.262 0.000) 14.183 4.602 ( 9.791 -10.262 0.000) 14.183 5.125 ( -1.376 -3.912 0.000) 4.147 5.125 ( 1.376 -3.912 -0.000) 4.147 7.402 ( -1.853 4.493 0.000) 4.860 7.402 ( 1.853 4.493 0.000) 4.860 ======================= Grid point 493 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.824 ( -0.000 -0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 4.334 ( -0.000 -0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 5.088 ( -0.000 -0.000 0.000) 0.000 5.088 ( 0.000 0.000 -0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10800 10.0 90.379 90.379 96.980 0.000 0.000 0.000 3/10800 20.0 22.860 22.860 18.093 0.000 0.000 0.000 3/10800 30.0 13.349 13.349 8.705 0.000 0.000 0.000 3/10800 40.0 9.978 9.978 5.744 0.000 0.000 0.000 3/10800 50.0 8.235 8.235 4.339 0.000 0.000 0.000 3/10800 60.0 7.125 7.125 3.512 0.000 0.000 0.000 3/10800 70.0 6.330 6.330 2.962 0.000 0.000 0.000 3/10800 80.0 5.717 5.717 2.567 0.000 0.000 0.000 3/10800 90.0 5.221 5.221 2.269 0.000 0.000 0.000 3/10800 100.0 4.807 4.807 2.035 0.000 0.000 0.000 3/10800 110.0 4.455 4.455 1.846 0.000 0.000 0.000 3/10800 120.0 4.151 4.151 1.689 0.000 0.000 0.000 3/10800 130.0 3.884 3.884 1.558 0.000 0.000 0.000 3/10800 140.0 3.649 3.649 1.446 0.000 0.000 0.000 3/10800 150.0 3.440 3.440 1.349 0.000 0.000 0.000 3/10800 160.0 3.253 3.253 1.264 0.000 0.000 0.000 3/10800 170.0 3.085 3.085 1.190 0.000 0.000 0.000 3/10800 180.0 2.932 2.932 1.124 0.000 0.000 0.000 3/10800 190.0 2.794 2.794 1.065 0.000 0.000 0.000 3/10800 200.0 2.667 2.667 1.011 0.000 0.000 0.000 3/10800 210.0 2.552 2.552 0.963 0.000 0.000 0.000 3/10800 220.0 2.445 2.445 0.920 0.000 0.000 0.000 3/10800 230.0 2.347 2.347 0.880 0.000 0.000 0.000 3/10800 240.0 2.256 2.256 0.843 0.000 0.000 0.000 3/10800 250.0 2.172 2.172 0.809 0.000 0.000 0.000 3/10800 260.0 2.094 2.094 0.778 0.000 0.000 0.000 3/10800 270.0 2.021 2.021 0.750 0.000 0.000 0.000 3/10800 280.0 1.953 1.953 0.723 0.000 0.000 0.000 3/10800 290.0 1.890 1.890 0.698 0.000 0.000 0.000 3/10800 300.0 1.830 1.830 0.675 0.000 0.000 0.000 3/10800 310.0 1.774 1.774 0.653 0.000 0.000 0.000 3/10800 320.0 1.721 1.721 0.633 0.000 0.000 0.000 3/10800 330.0 1.671 1.671 0.614 0.000 0.000 0.000 3/10800 340.0 1.624 1.624 0.596 0.000 0.000 0.000 3/10800 350.0 1.579 1.579 0.579 0.000 0.000 0.000 3/10800 360.0 1.537 1.537 0.563 0.000 0.000 0.000 3/10800 370.0 1.497 1.497 0.547 0.000 0.000 0.000 3/10800 380.0 1.459 1.459 0.533 0.000 0.000 0.000 3/10800 390.0 1.423 1.423 0.519 0.000 0.000 0.000 3/10800 400.0 1.389 1.389 0.507 0.000 0.000 0.000 3/10800 410.0 1.356 1.356 0.494 0.000 0.000 0.000 3/10800 420.0 1.325 1.325 0.482 0.000 0.000 0.000 3/10800 430.0 1.295 1.295 0.471 0.000 0.000 0.000 3/10800 440.0 1.266 1.266 0.461 0.000 0.000 0.000 3/10800 450.0 1.239 1.239 0.450 0.000 0.000 0.000 3/10800 460.0 1.212 1.212 0.441 0.000 0.000 0.000 3/10800 470.0 1.187 1.187 0.431 0.000 0.000 0.000 3/10800 480.0 1.163 1.163 0.422 0.000 0.000 0.000 3/10800 490.0 1.140 1.140 0.414 0.000 0.000 0.000 3/10800 500.0 1.118 1.118 0.405 0.000 0.000 0.000 3/10800 510.0 1.096 1.096 0.397 0.000 0.000 0.000 3/10800 520.0 1.076 1.076 0.390 0.000 0.000 0.000 3/10800 530.0 1.056 1.056 0.382 0.000 0.000 0.000 3/10800 540.0 1.037 1.037 0.375 0.000 0.000 0.000 3/10800 550.0 1.018 1.018 0.369 0.000 0.000 0.000 3/10800 560.0 1.000 1.000 0.362 0.000 0.000 0.000 3/10800 570.0 0.983 0.983 0.356 0.000 0.000 0.000 3/10800 580.0 0.966 0.966 0.350 0.000 0.000 0.000 3/10800 590.0 0.950 0.950 0.344 0.000 0.000 0.000 3/10800 600.0 0.935 0.935 0.338 0.000 0.000 0.000 3/10800 610.0 0.920 0.920 0.332 0.000 0.000 0.000 3/10800 620.0 0.905 0.905 0.327 0.000 0.000 0.000 3/10800 630.0 0.891 0.891 0.322 0.000 0.000 0.000 3/10800 640.0 0.877 0.877 0.317 0.000 0.000 0.000 3/10800 650.0 0.864 0.864 0.312 0.000 0.000 0.000 3/10800 660.0 0.851 0.851 0.307 0.000 0.000 0.000 3/10800 670.0 0.839 0.839 0.303 0.000 0.000 0.000 3/10800 680.0 0.826 0.826 0.298 0.000 0.000 0.000 3/10800 690.0 0.815 0.815 0.294 0.000 0.000 0.000 3/10800 700.0 0.803 0.803 0.290 0.000 0.000 0.000 3/10800 710.0 0.792 0.792 0.286 0.000 0.000 0.000 3/10800 720.0 0.781 0.781 0.282 0.000 0.000 0.000 3/10800 730.0 0.771 0.771 0.278 0.000 0.000 0.000 3/10800 740.0 0.760 0.760 0.274 0.000 0.000 0.000 3/10800 750.0 0.750 0.750 0.270 0.000 0.000 0.000 3/10800 760.0 0.741 0.741 0.267 0.000 0.000 0.000 3/10800 770.0 0.731 0.731 0.263 0.000 0.000 0.000 3/10800 780.0 0.722 0.722 0.260 0.000 0.000 0.000 3/10800 790.0 0.713 0.713 0.257 0.000 0.000 0.000 3/10800 800.0 0.704 0.704 0.254 0.000 0.000 0.000 3/10800 810.0 0.695 0.695 0.250 0.000 0.000 0.000 3/10800 820.0 0.687 0.687 0.247 0.000 0.000 0.000 3/10800 830.0 0.679 0.679 0.244 0.000 0.000 0.000 3/10800 840.0 0.671 0.671 0.242 0.000 0.000 0.000 3/10800 850.0 0.663 0.663 0.239 0.000 0.000 0.000 3/10800 860.0 0.655 0.655 0.236 0.000 0.000 0.000 3/10800 870.0 0.648 0.648 0.233 0.000 0.000 0.000 3/10800 880.0 0.641 0.641 0.231 0.000 0.000 0.000 3/10800 890.0 0.633 0.633 0.228 0.000 0.000 0.000 3/10800 900.0 0.627 0.627 0.225 0.000 0.000 0.000 3/10800 910.0 0.620 0.620 0.223 0.000 0.000 0.000 3/10800 920.0 0.613 0.613 0.221 0.000 0.000 0.000 3/10800 930.0 0.606 0.606 0.218 0.000 0.000 0.000 3/10800 940.0 0.600 0.600 0.216 0.000 0.000 0.000 3/10800 950.0 0.594 0.594 0.214 0.000 0.000 0.000 3/10800 960.0 0.588 0.588 0.211 0.000 0.000 0.000 3/10800 970.0 0.582 0.582 0.209 0.000 0.000 0.000 3/10800 980.0 0.576 0.576 0.207 0.000 0.000 0.000 3/10800 990.0 0.570 0.570 0.205 0.000 0.000 0.000 3/10800 1000.0 0.564 0.564 0.203 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m10106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|