----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:01:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.665555180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.665555180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.556292720000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *3 S 0.50000000000000 0.00000000000000 0.20741483354250 32.065 4 S 0.00000000000000 0.50000000000000 0.79258516645750 32.065 *5 Rb 0.00000000000000 0.50000000000000 0.35124369301759 85.468 6 Rb 0.50000000000000 0.00000000000000 0.64875630698241 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.665555180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.665555180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.556292720000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 *3 S 0.50000000000000 0.00000000000000 0.20741483354250 32.065 > 3 4 S 0.00000000000000 0.50000000000000 0.79258516645750 32.065 > 4 *5 Rb 0.00000000000000 0.50000000000000 0.35124369301759 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.64875630698241 85.468 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.996665540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996665540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.112585440000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 2 20 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 2 21 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 2 22 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 2 23 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 24 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 2 25 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 2 26 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 2 27 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 2 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 2 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 2 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 2 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 2 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 2 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 2 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 2 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 2 *37 S 0.16666666666667 0.00000000000000 0.10370741677125 32.065 > 3 38 S 0.50000000000000 0.00000000000000 0.10370741677125 32.065 > 3 39 S 0.83333333333333 0.00000000000000 0.10370741677125 32.065 > 3 40 S 0.16666666666667 0.33333333333333 0.10370741677125 32.065 > 3 41 S 0.50000000000000 0.33333333333333 0.10370741677125 32.065 > 3 42 S 0.83333333333333 0.33333333333333 0.10370741677125 32.065 > 3 43 S 0.16666666666667 0.66666666666667 0.10370741677125 32.065 > 3 44 S 0.50000000000000 0.66666666666667 0.10370741677125 32.065 > 3 45 S 0.83333333333333 0.66666666666667 0.10370741677125 32.065 > 3 46 S 0.16666666666667 0.00000000000000 0.60370741677125 32.065 > 3 47 S 0.50000000000000 0.00000000000000 0.60370741677125 32.065 > 3 48 S 0.83333333333333 0.00000000000000 0.60370741677125 32.065 > 3 49 S 0.16666666666667 0.33333333333333 0.60370741677125 32.065 > 3 50 S 0.50000000000000 0.33333333333333 0.60370741677125 32.065 > 3 51 S 0.83333333333333 0.33333333333333 0.60370741677125 32.065 > 3 52 S 0.16666666666667 0.66666666666667 0.60370741677125 32.065 > 3 53 S 0.50000000000000 0.66666666666667 0.60370741677125 32.065 > 3 54 S 0.83333333333333 0.66666666666667 0.60370741677125 32.065 > 3 55 S 0.00000000000000 0.16666666666667 0.39629258322875 32.065 > 4 56 S 0.33333333333333 0.16666666666667 0.39629258322875 32.065 > 4 57 S 0.66666666666667 0.16666666666667 0.39629258322875 32.065 > 4 58 S 0.00000000000000 0.50000000000000 0.39629258322875 32.065 > 4 59 S 0.33333333333333 0.50000000000000 0.39629258322875 32.065 > 4 60 S 0.66666666666667 0.50000000000000 0.39629258322875 32.065 > 4 61 S 0.00000000000000 0.83333333333333 0.39629258322875 32.065 > 4 62 S 0.33333333333333 0.83333333333333 0.39629258322875 32.065 > 4 63 S 0.66666666666667 0.83333333333333 0.39629258322875 32.065 > 4 64 S 0.00000000000000 0.16666666666667 0.89629258322875 32.065 > 4 65 S 0.33333333333333 0.16666666666667 0.89629258322875 32.065 > 4 66 S 0.66666666666667 0.16666666666667 0.89629258322875 32.065 > 4 67 S 0.00000000000000 0.50000000000000 0.89629258322875 32.065 > 4 68 S 0.33333333333333 0.50000000000000 0.89629258322875 32.065 > 4 69 S 0.66666666666667 0.50000000000000 0.89629258322875 32.065 > 4 70 S 0.00000000000000 0.83333333333333 0.89629258322875 32.065 > 4 71 S 0.33333333333333 0.83333333333333 0.89629258322875 32.065 > 4 72 S 0.66666666666667 0.83333333333333 0.89629258322875 32.065 > 4 *73 Rb 0.00000000000000 0.16666666666667 0.17562184650880 85.468 > 5 74 Rb 0.33333333333333 0.16666666666667 0.17562184650880 85.468 > 5 75 Rb 0.66666666666667 0.16666666666667 0.17562184650880 85.468 > 5 76 Rb 0.00000000000000 0.50000000000000 0.17562184650880 85.468 > 5 77 Rb 0.33333333333333 0.50000000000000 0.17562184650880 85.468 > 5 78 Rb 0.66666666666667 0.50000000000000 0.17562184650880 85.468 > 5 79 Rb 0.00000000000000 0.83333333333333 0.17562184650880 85.468 > 5 80 Rb 0.33333333333333 0.83333333333333 0.17562184650880 85.468 > 5 81 Rb 0.66666666666667 0.83333333333333 0.17562184650880 85.468 > 5 82 Rb 0.00000000000000 0.16666666666667 0.67562184650880 85.468 > 5 83 Rb 0.33333333333333 0.16666666666667 0.67562184650880 85.468 > 5 84 Rb 0.66666666666667 0.16666666666667 0.67562184650880 85.468 > 5 85 Rb 0.00000000000000 0.50000000000000 0.67562184650880 85.468 > 5 86 Rb 0.33333333333333 0.50000000000000 0.67562184650880 85.468 > 5 87 Rb 0.66666666666667 0.50000000000000 0.67562184650880 85.468 > 5 88 Rb 0.00000000000000 0.83333333333333 0.67562184650880 85.468 > 5 89 Rb 0.33333333333333 0.83333333333333 0.67562184650880 85.468 > 5 90 Rb 0.66666666666667 0.83333333333333 0.67562184650880 85.468 > 5 91 Rb 0.16666666666667 0.00000000000000 0.32437815349120 85.468 > 6 92 Rb 0.50000000000000 0.00000000000000 0.32437815349120 85.468 > 6 93 Rb 0.83333333333333 0.00000000000000 0.32437815349120 85.468 > 6 94 Rb 0.16666666666667 0.33333333333333 0.32437815349120 85.468 > 6 95 Rb 0.50000000000000 0.33333333333333 0.32437815349120 85.468 > 6 96 Rb 0.83333333333333 0.33333333333333 0.32437815349120 85.468 > 6 97 Rb 0.16666666666667 0.66666666666667 0.32437815349120 85.468 > 6 98 Rb 0.50000000000000 0.66666666666667 0.32437815349120 85.468 > 6 99 Rb 0.83333333333333 0.66666666666667 0.32437815349120 85.468 > 6 100 Rb 0.16666666666667 0.00000000000000 0.82437815349120 85.468 > 6 101 Rb 0.50000000000000 0.00000000000000 0.82437815349120 85.468 > 6 102 Rb 0.83333333333333 0.00000000000000 0.82437815349120 85.468 > 6 103 Rb 0.16666666666667 0.33333333333333 0.82437815349120 85.468 > 6 104 Rb 0.50000000000000 0.33333333333333 0.82437815349120 85.468 > 6 105 Rb 0.83333333333333 0.33333333333333 0.82437815349120 85.468 > 6 106 Rb 0.16666666666667 0.66666666666667 0.82437815349120 85.468 > 6 107 Rb 0.50000000000000 0.66666666666667 0.82437815349120 85.468 > 6 108 Rb 0.83333333333333 0.66666666666667 0.82437815349120 85.468 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7652975 0.0000000 0.0000000 0.0000000 3.7652975 0.0000000 0.0000000 0.0000000 3.7403446 -------------------------- Born effective charges -------------------------- 1 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 2 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 3 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 4 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 5 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 6 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 ---------------------------------------------------------------------------- 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: 256 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: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.139 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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 23:01:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.665555180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.665555180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.556292720000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 S 0.50000000000000 0.00000000000000 0.20741483354250 32.065 4 S 0.00000000000000 0.50000000000000 0.79258516645750 32.065 5 Rb 0.00000000000000 0.50000000000000 0.35124369301759 85.468 6 Rb 0.50000000000000 0.00000000000000 0.64875630698241 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.996665540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996665540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.112585440000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 19 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 19 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 19 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 19 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 19 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 19 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 19 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 19 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 19 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 19 37 S 0.16666666666667 0.00000000000000 0.10370741677125 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.10370741677125 32.065 > 37 39 S 0.83333333333333 0.00000000000000 0.10370741677125 32.065 > 37 40 S 0.16666666666667 0.33333333333333 0.10370741677125 32.065 > 37 41 S 0.50000000000000 0.33333333333333 0.10370741677125 32.065 > 37 42 S 0.83333333333333 0.33333333333333 0.10370741677125 32.065 > 37 43 S 0.16666666666667 0.66666666666667 0.10370741677125 32.065 > 37 44 S 0.50000000000000 0.66666666666667 0.10370741677125 32.065 > 37 45 S 0.83333333333333 0.66666666666667 0.10370741677125 32.065 > 37 46 S 0.16666666666667 0.00000000000000 0.60370741677125 32.065 > 37 47 S 0.50000000000000 0.00000000000000 0.60370741677125 32.065 > 37 48 S 0.83333333333333 0.00000000000000 0.60370741677125 32.065 > 37 49 S 0.16666666666667 0.33333333333333 0.60370741677125 32.065 > 37 50 S 0.50000000000000 0.33333333333333 0.60370741677125 32.065 > 37 51 S 0.83333333333333 0.33333333333333 0.60370741677125 32.065 > 37 52 S 0.16666666666667 0.66666666666667 0.60370741677125 32.065 > 37 53 S 0.50000000000000 0.66666666666667 0.60370741677125 32.065 > 37 54 S 0.83333333333333 0.66666666666667 0.60370741677125 32.065 > 37 55 S 0.00000000000000 0.16666666666667 0.39629258322875 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.39629258322875 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.39629258322875 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.39629258322875 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.39629258322875 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.39629258322875 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.39629258322875 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.39629258322875 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.39629258322875 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.89629258322875 32.065 > 55 65 S 0.33333333333333 0.16666666666667 0.89629258322875 32.065 > 55 66 S 0.66666666666667 0.16666666666667 0.89629258322875 32.065 > 55 67 S 0.00000000000000 0.50000000000000 0.89629258322875 32.065 > 55 68 S 0.33333333333333 0.50000000000000 0.89629258322875 32.065 > 55 69 S 0.66666666666667 0.50000000000000 0.89629258322875 32.065 > 55 70 S 0.00000000000000 0.83333333333333 0.89629258322875 32.065 > 55 71 S 0.33333333333333 0.83333333333333 0.89629258322875 32.065 > 55 72 S 0.66666666666667 0.83333333333333 0.89629258322875 32.065 > 55 73 Rb 0.00000000000000 0.16666666666667 0.17562184650880 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.17562184650880 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.17562184650880 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.17562184650880 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.17562184650880 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.17562184650880 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.17562184650880 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.17562184650880 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.17562184650880 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.67562184650880 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.67562184650880 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.67562184650880 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.67562184650880 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.67562184650880 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.67562184650880 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.67562184650880 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.67562184650880 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.67562184650880 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.32437815349120 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.32437815349120 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.32437815349120 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.32437815349120 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.32437815349120 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.32437815349120 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.32437815349120 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.32437815349120 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.32437815349120 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.82437815349120 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.82437815349120 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.82437815349120 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.82437815349120 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.82437815349120 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.82437815349120 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.82437815349120 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.82437815349120 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.82437815349120 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7652975 0.0000000 0.0000000 0.0000000 3.7652975 0.0000000 0.0000000 0.0000000 3.7403446 -------------------------- Born effective charges -------------------------- 1 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 2 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 3 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 4 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 5 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 6 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:01:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.665555180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.665555180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.556292720000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 S 0.50000000000000 0.00000000000000 0.20741483354250 32.065 4 S 0.00000000000000 0.50000000000000 0.79258516645750 32.065 5 Rb 0.00000000000000 0.50000000000000 0.35124369301759 85.468 6 Rb 0.50000000000000 0.00000000000000 0.64875630698241 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.996665540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996665540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.112585440000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 19 28 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 19 29 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 19 30 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 19 31 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 19 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 19 33 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 19 34 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 19 35 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 19 36 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 19 37 S 0.16666666666667 0.00000000000000 0.10370741677125 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.10370741677125 32.065 > 37 39 S 0.83333333333333 0.00000000000000 0.10370741677125 32.065 > 37 40 S 0.16666666666667 0.33333333333333 0.10370741677125 32.065 > 37 41 S 0.50000000000000 0.33333333333333 0.10370741677125 32.065 > 37 42 S 0.83333333333333 0.33333333333333 0.10370741677125 32.065 > 37 43 S 0.16666666666667 0.66666666666667 0.10370741677125 32.065 > 37 44 S 0.50000000000000 0.66666666666667 0.10370741677125 32.065 > 37 45 S 0.83333333333333 0.66666666666667 0.10370741677125 32.065 > 37 46 S 0.16666666666667 0.00000000000000 0.60370741677125 32.065 > 37 47 S 0.50000000000000 0.00000000000000 0.60370741677125 32.065 > 37 48 S 0.83333333333333 0.00000000000000 0.60370741677125 32.065 > 37 49 S 0.16666666666667 0.33333333333333 0.60370741677125 32.065 > 37 50 S 0.50000000000000 0.33333333333333 0.60370741677125 32.065 > 37 51 S 0.83333333333333 0.33333333333333 0.60370741677125 32.065 > 37 52 S 0.16666666666667 0.66666666666667 0.60370741677125 32.065 > 37 53 S 0.50000000000000 0.66666666666667 0.60370741677125 32.065 > 37 54 S 0.83333333333333 0.66666666666667 0.60370741677125 32.065 > 37 55 S 0.00000000000000 0.16666666666667 0.39629258322875 32.065 > 55 56 S 0.33333333333333 0.16666666666667 0.39629258322875 32.065 > 55 57 S 0.66666666666667 0.16666666666667 0.39629258322875 32.065 > 55 58 S 0.00000000000000 0.50000000000000 0.39629258322875 32.065 > 55 59 S 0.33333333333333 0.50000000000000 0.39629258322875 32.065 > 55 60 S 0.66666666666667 0.50000000000000 0.39629258322875 32.065 > 55 61 S 0.00000000000000 0.83333333333333 0.39629258322875 32.065 > 55 62 S 0.33333333333333 0.83333333333333 0.39629258322875 32.065 > 55 63 S 0.66666666666667 0.83333333333333 0.39629258322875 32.065 > 55 64 S 0.00000000000000 0.16666666666667 0.89629258322875 32.065 > 55 65 S 0.33333333333333 0.16666666666667 0.89629258322875 32.065 > 55 66 S 0.66666666666667 0.16666666666667 0.89629258322875 32.065 > 55 67 S 0.00000000000000 0.50000000000000 0.89629258322875 32.065 > 55 68 S 0.33333333333333 0.50000000000000 0.89629258322875 32.065 > 55 69 S 0.66666666666667 0.50000000000000 0.89629258322875 32.065 > 55 70 S 0.00000000000000 0.83333333333333 0.89629258322875 32.065 > 55 71 S 0.33333333333333 0.83333333333333 0.89629258322875 32.065 > 55 72 S 0.66666666666667 0.83333333333333 0.89629258322875 32.065 > 55 73 Rb 0.00000000000000 0.16666666666667 0.17562184650880 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.17562184650880 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.17562184650880 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.17562184650880 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.17562184650880 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.17562184650880 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.17562184650880 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.17562184650880 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.17562184650880 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.67562184650880 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.67562184650880 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.67562184650880 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.67562184650880 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.67562184650880 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.67562184650880 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.67562184650880 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.67562184650880 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.67562184650880 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.32437815349120 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.32437815349120 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.32437815349120 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.32437815349120 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.32437815349120 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.32437815349120 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.32437815349120 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.32437815349120 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.32437815349120 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.82437815349120 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.82437815349120 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.82437815349120 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.82437815349120 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.82437815349120 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.82437815349120 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.82437815349120 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.82437815349120 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.82437815349120 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7652975 0.0000000 0.0000000 0.0000000 3.7652975 0.0000000 0.0000000 0.0000000 3.7403446 -------------------------- Born effective charges -------------------------- 1 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 2 Na 0.9741444 0.0000000 0.0000000 0.0000000 0.9741444 0.0000000 0.0000000 0.0000000 0.8412518 3 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 4 S -2.0966579 0.0000000 0.0000000 0.0000000 -2.0966579 0.0000000 0.0000000 0.0000000 -2.0125934 5 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 6 Rb 1.1225135 0.0000000 0.0000000 0.0000000 1.1225135 0.0000000 0.0000000 0.0000000 1.1713416 ---------------------------------------------------------------------------- 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 ... [ 11 11 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 303, Lambda: 0.15 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: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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 1.963 ( -0.000 0.000 -0.000) 0.000 1.963 ( 0.000 0.000 -0.000) 0.000 2.450 ( 0.000 0.000 -0.000) 0.000 2.450 ( -0.000 0.000 0.000) 0.000 2.601 ( -0.000 0.000 -0.000) 0.000 3.599 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 -0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 -0.000) 0.000 5.716 ( -0.000 -0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.747 ( -0.000 0.000 0.000) 0.000 6.415 ( -0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 -0.000) 0.000 6.733 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 0.408 ( 22.060 0.000 0.000) 22.060 0.450 ( 22.450 0.000 0.000) 22.450 0.758 ( 37.495 0.000 0.000) 37.495 1.958 ( -0.566 0.000 0.000) 0.566 1.976 ( 1.154 0.000 0.000) 1.154 2.484 ( 3.471 0.000 0.000) 3.471 2.492 ( -7.676 0.000 0.000) 7.676 3.001 ( 10.680 0.000 0.000) 10.680 3.602 ( 0.427 0.000 0.000) 0.427 4.163 ( -2.931 0.000 0.000) 2.931 4.334 ( 13.978 0.000 0.000) 13.978 4.687 ( 1.742 0.000 0.000) 1.742 5.709 ( -3.828 0.000 0.000) 3.828 5.728 ( 1.209 0.000 0.000) 1.209 6.368 ( -4.885 0.000 0.000) 4.885 6.398 ( -1.714 0.000 0.000) 1.714 6.692 ( -3.955 0.000 0.000) 3.955 7.588 ( -3.202 0.000 0.000) 3.202 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 0.863 ( 19.571 0.000 0.000) 19.571 0.864 ( 24.500 0.000 0.000) 24.500 1.423 ( 29.407 0.000 0.000) 29.407 1.940 ( -1.269 0.000 0.000) 1.269 2.001 ( 1.239 0.000 0.000) 1.239 2.368 ( -4.179 0.000 0.000) 4.179 2.586 ( 7.115 0.000 0.000) 7.115 3.229 ( 12.429 0.000 0.000) 12.429 3.618 ( 1.330 0.000 0.000) 1.330 4.078 ( -5.783 0.000 0.000) 5.783 4.696 ( 21.971 0.000 0.000) 21.971 4.739 ( 3.648 0.000 0.000) 3.648 5.606 ( -6.429 0.000 0.000) 6.429 5.763 ( 2.358 0.000 0.000) 2.358 6.225 ( -9.589 0.000 0.000) 9.589 6.349 ( -3.224 0.000 0.000) 3.224 6.588 ( -6.601 0.000 0.000) 6.601 7.493 ( -6.641 0.000 0.000) 6.641 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.204 ( 15.384 0.000 0.000) 15.384 1.344 ( 24.114 0.000 0.000) 24.114 1.837 ( 11.721 0.000 0.000) 11.721 1.907 ( -2.219 0.000 0.000) 2.219 2.023 ( 1.193 0.000 0.000) 1.193 2.367 ( 4.585 0.000 0.000) 4.585 2.760 ( 10.623 0.000 0.000) 10.623 3.482 ( 13.225 0.000 0.000) 13.225 3.655 ( 2.396 0.000 0.000) 2.396 3.938 ( -8.478 0.000 0.000) 8.478 4.834 ( 6.275 0.000 0.000) 6.275 5.137 ( 21.593 0.000 0.000) 21.593 5.476 ( -6.243 0.000 0.000) 6.243 5.819 ( 3.394 0.000 0.000) 3.394 6.018 ( -10.512 0.000 0.000) 10.512 6.275 ( -4.361 0.000 0.000) 4.361 6.438 ( -8.591 0.000 0.000) 8.591 7.327 ( -10.370 0.000 0.000) 10.370 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.461 ( 11.098 0.000 0.000) 11.098 1.759 ( 16.279 0.000 0.000) 16.279 1.852 ( -3.505 0.000 0.000) 3.505 1.934 ( 1.069 0.000 0.000) 1.069 2.071 ( 5.349 0.000 0.000) 5.349 2.474 ( 3.599 0.000 0.000) 3.599 2.993 ( 13.048 0.000 0.000) 13.048 3.711 ( 3.367 0.000 0.000) 3.367 3.713 ( 9.268 0.000 0.000) 9.268 3.749 ( -10.896 0.000 0.000) 10.896 4.991 ( 9.727 0.000 0.000) 9.727 5.396 ( -0.894 0.000 0.000) 0.894 5.424 ( 4.138 0.000 0.000) 4.138 5.880 ( -2.930 0.000 0.000) 2.930 5.894 ( 4.260 0.000 0.000) 4.260 6.182 ( -5.017 0.000 0.000) 5.017 6.293 ( -3.183 0.000 0.000) 3.183 7.088 ( -14.159 0.000 0.000) 14.159 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.643 ( 7.686 0.000 0.000) 7.686 1.767 ( -5.251 0.000 0.000) 5.251 1.917 ( 2.357 0.000 0.000) 2.357 1.937 ( -0.369 0.000 0.000) 0.369 2.273 ( 12.498 0.000 0.000) 12.498 2.458 ( -5.468 0.000 0.000) 5.468 3.257 ( 13.701 0.000 0.000) 13.701 3.517 ( -12.790 0.000 0.000) 12.790 3.779 ( 3.244 0.000 0.000) 3.244 3.811 ( 0.928 0.000 0.000) 0.928 5.184 ( 9.118 0.000 0.000) 9.118 5.348 ( -7.841 0.000 0.000) 7.841 5.485 ( 10.409 0.000 0.000) 10.409 5.738 ( -12.739 0.000 0.000) 12.739 5.984 ( 4.885 0.000 0.000) 4.885 6.082 ( -5.171 0.000 0.000) 5.171 6.442 ( 15.916 0.000 0.000) 15.916 6.780 ( -17.221 0.000 0.000) 17.221 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 0.577 ( 15.480 15.480 0.000) 21.892 0.658 ( 15.877 15.877 0.000) 22.454 1.029 ( 24.128 24.128 0.000) 34.121 1.924 ( -2.053 -2.053 0.000) 2.903 2.018 ( 2.659 2.659 0.000) 3.761 2.447 ( -4.273 -4.273 0.000) 6.042 2.449 ( 0.486 0.486 0.000) 0.687 3.161 ( 11.427 11.427 0.000) 16.160 3.604 ( 0.342 0.342 0.000) 0.484 4.267 ( 3.699 3.699 0.000) 5.232 4.339 ( 6.888 6.888 0.000) 9.741 4.676 ( 0.205 0.205 0.000) 0.289 5.672 ( -3.676 -3.676 0.000) 5.198 5.721 ( 0.134 0.134 0.000) 0.189 6.308 ( -5.351 -5.351 0.000) 7.568 6.380 ( -2.631 -2.631 0.000) 3.721 6.670 ( -2.087 -2.087 0.000) 2.952 7.579 ( -2.055 -2.055 0.000) 2.906 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 21.704 8.709 0.000) 23.386 0.976 ( 15.901 9.889 0.000) 18.725 1.533 ( 24.388 10.740 0.000) 26.648 1.882 ( -2.236 -3.779 0.000) 4.391 2.068 ( 2.294 4.511 0.000) 5.060 2.362 ( -2.955 -0.529 0.000) 3.001 2.531 ( 7.245 -2.883 0.000) 7.798 3.389 ( 11.933 13.269 0.000) 17.846 3.619 ( 1.215 0.175 0.000) 1.227 4.204 ( -5.901 12.137 0.000) 13.495 4.665 ( 21.086 -3.018 0.000) 21.301 4.707 ( 2.900 -2.367 0.000) 3.743 5.574 ( -6.054 -3.147 0.000) 6.823 5.741 ( 1.849 -1.720 0.000) 2.526 6.166 ( -9.121 -5.683 0.000) 10.747 6.293 ( -5.938 -5.182 0.000) 7.881 6.618 ( -3.257 2.356 0.000) 4.020 7.499 ( -6.050 -0.103 0.000) 6.050 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 12.770 4.741 0.000) 13.621 1.388 ( 22.399 4.526 0.000) 22.852 1.836 ( -2.568 -4.880 0.000) 5.514 1.881 ( 10.019 4.533 0.000) 10.997 2.105 ( 1.653 5.871 0.000) 6.100 2.372 ( 4.342 0.494 0.000) 4.370 2.726 ( 12.613 -1.806 0.000) 12.742 3.619 ( 11.255 12.177 0.000) 16.582 3.652 ( 2.188 0.006 0.000) 2.188 4.060 ( -8.761 11.693 0.000) 14.611 4.789 ( 5.589 -4.022 0.000) 6.886 5.084 ( 20.193 -5.298 0.000) 20.876 5.455 ( -5.602 -2.111 0.000) 5.986 5.791 ( 3.260 -2.671 0.000) 4.214 5.973 ( -9.722 -4.701 0.000) 10.799 6.161 ( -7.462 -7.854 0.000) 10.833 6.543 ( -4.264 7.072 0.000) 8.258 7.344 ( -9.792 1.272 0.000) 9.874 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 9.015 0.615 0.000) 9.036 1.780 ( 14.083 0.214 0.000) 14.085 1.781 ( -0.921 -3.402 0.000) 3.525 1.969 ( 1.284 3.368 0.000) 3.604 2.149 ( 3.882 6.097 0.000) 7.228 2.468 ( 3.235 -0.309 0.000) 3.250 3.004 ( 15.249 1.322 0.000) 15.306 3.695 ( 1.164 -0.194 0.000) 1.180 3.801 ( 6.597 8.395 0.000) 10.677 3.874 ( -9.282 10.832 0.000) 14.265 4.930 ( 8.911 -5.610 0.000) 10.530 5.348 ( 3.924 -7.656 0.000) 8.603 5.387 ( -0.481 -0.874 0.000) 0.997 5.838 ( -4.480 -4.647 0.000) 6.455 5.866 ( 4.354 -2.855 0.000) 5.206 6.028 ( -4.156 -7.966 0.000) 8.984 6.475 ( -1.424 10.991 0.000) 11.083 7.119 ( -13.277 2.747 0.000) 13.558 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 6.024 -2.470 0.000) 6.511 1.712 ( -4.118 -4.408 0.000) 6.033 1.960 ( 3.086 3.233 0.000) 4.470 1.979 ( 0.061 3.737 0.000) 3.737 2.298 ( 10.171 2.540 0.000) 10.483 2.455 ( -4.720 0.066 0.000) 4.721 3.301 ( 14.960 4.025 0.000) 15.492 3.575 ( -12.484 4.829 0.000) 13.386 3.819 ( 2.431 4.689 0.000) 5.282 3.859 ( -0.398 4.945 0.000) 4.961 5.115 ( 9.235 -6.764 0.000) 11.447 5.280 ( -7.524 -6.945 0.000) 10.239 5.465 ( 8.569 -1.664 0.000) 8.729 5.677 ( -11.455 -5.173 0.000) 12.569 5.955 ( 4.472 -2.976 0.000) 5.372 6.017 ( -0.961 -4.995 0.000) 5.087 6.561 ( 10.944 9.602 0.000) 14.559 6.836 ( -15.333 5.115 0.000) 16.163 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.181 ( 10.117 10.117 0.000) 14.308 1.191 ( 15.460 15.460 0.000) 21.864 1.794 ( 14.009 14.009 0.000) 19.812 1.811 ( -3.477 -3.477 0.000) 4.917 2.152 ( 3.911 3.911 0.000) 5.531 2.350 ( -0.079 -0.079 0.000) 0.112 2.552 ( 5.641 5.641 0.000) 7.978 3.630 ( 1.073 1.073 0.000) 1.518 3.658 ( 13.242 13.242 0.000) 18.727 4.451 ( 5.180 5.180 0.000) 7.326 4.637 ( 6.940 6.940 0.000) 9.815 4.679 ( -0.095 -0.095 0.000) 0.134 5.493 ( -4.833 -4.833 0.000) 6.835 5.717 ( -0.444 -0.444 0.000) 0.628 6.019 ( -8.965 -8.965 0.000) 12.679 6.167 ( -7.366 -7.366 0.000) 10.417 6.657 ( 1.347 1.347 0.000) 1.905 7.465 ( -3.654 -3.654 0.000) 5.167 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 7.594 4.523 0.000) 8.839 1.520 ( 17.172 8.644 0.000) 19.225 1.749 ( -2.673 -3.635 0.000) 4.512 1.995 ( 5.693 6.160 0.000) 8.388 2.216 ( 2.705 5.182 0.000) 5.845 2.394 ( 4.594 2.197 0.000) 5.093 2.745 ( 13.705 4.400 0.000) 14.394 3.662 ( 2.150 1.081 0.000) 2.406 3.882 ( 9.306 13.479 0.000) 16.379 4.349 ( -9.724 16.540 0.000) 19.186 4.708 ( 3.036 -3.681 0.000) 4.771 4.937 ( 16.336 -9.452 0.000) 18.874 5.405 ( -3.665 -2.622 0.000) 4.507 5.730 ( 1.930 -3.089 0.000) 3.643 5.841 ( -8.507 -8.274 0.000) 11.867 6.020 ( -7.331 -6.415 0.000) 9.742 6.667 ( -0.159 5.369 0.000) 5.372 7.355 ( -7.603 -0.694 0.000) 7.634 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 5.209 0.167 0.000) 5.211 1.677 ( -2.187 -4.826 0.000) 5.299 1.851 ( 13.100 4.953 0.000) 14.006 2.048 ( 1.018 4.144 0.000) 4.267 2.268 ( 3.174 5.651 0.000) 6.482 2.478 ( 2.636 1.605 0.000) 3.086 3.056 ( 17.331 4.340 0.000) 17.867 3.706 ( 1.713 1.325 0.000) 2.166 4.001 ( 2.657 11.090 0.000) 11.404 4.135 ( -11.378 14.824 0.000) 18.687 4.800 ( 6.416 -7.109 0.000) 9.577 5.142 ( 3.016 -12.921 0.000) 13.268 5.372 ( 0.746 -0.283 0.000) 0.798 5.712 ( -5.432 -7.167 0.000) 8.993 5.790 ( 4.034 -4.570 0.000) 6.096 5.913 ( -2.278 -4.514 0.000) 5.056 6.669 ( 1.153 8.627 0.000) 8.703 7.173 ( -10.793 2.297 0.000) 11.035 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 3.642 -2.602 0.000) 4.476 1.625 ( -2.905 -4.148 0.000) 5.065 2.025 ( 4.344 3.486 0.000) 5.570 2.058 ( -0.073 3.929 0.000) 3.930 2.363 ( 6.449 3.754 0.000) 7.462 2.471 ( -3.431 1.558 0.000) 3.768 3.392 ( 16.507 5.055 0.000) 17.263 3.659 ( -8.892 3.642 0.000) 9.609 3.978 ( -2.435 10.867 0.000) 11.137 3.998 ( -2.094 8.837 0.000) 9.081 4.944 ( 7.839 -10.064 0.000) 12.757 5.088 ( -6.388 -12.070 0.000) 13.656 5.439 ( 5.943 -0.559 0.000) 5.969 5.581 ( -7.772 -4.052 0.000) 8.765 5.873 ( 3.922 -5.077 0.000) 6.415 5.916 ( 0.032 -5.297 0.000) 5.297 6.749 ( 7.614 8.872 0.000) 11.691 6.948 ( -11.768 5.647 0.000) 13.053 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.428 ( 3.113 3.113 0.000) 4.403 1.637 ( -0.508 -0.508 0.000) 0.718 1.768 ( 8.877 8.877 0.000) 12.554 2.083 ( 2.674 2.674 0.000) 3.782 2.301 ( 3.524 3.524 0.000) 4.983 2.462 ( 4.177 4.177 0.000) 5.907 2.904 ( 11.774 11.774 0.000) 16.651 3.696 ( 2.430 2.430 0.000) 3.437 4.105 ( 8.622 8.622 0.000) 12.194 4.596 ( 0.980 0.980 0.000) 1.386 4.658 ( -1.252 -1.252 0.000) 1.771 4.777 ( -0.504 -0.504 0.000) 0.713 5.370 ( -0.511 -0.511 0.000) 0.723 5.685 ( -6.744 -6.744 0.000) 9.537 5.688 ( -0.895 -0.895 0.000) 1.266 5.907 ( -5.145 -5.145 0.000) 7.276 6.750 ( 3.268 3.268 0.000) 4.621 7.307 ( -4.239 -4.239 0.000) 5.994 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 2.281 0.110 0.000) 2.283 1.598 ( -2.276 -3.316 0.000) 4.022 1.968 ( 9.515 6.758 0.000) 11.671 2.115 ( 1.020 2.708 0.000) 2.893 2.360 ( 2.888 3.728 0.000) 4.715 2.522 ( 1.310 2.312 0.000) 2.657 3.184 ( 16.201 8.920 0.000) 18.494 3.749 ( 2.379 3.117 0.000) 3.921 4.199 ( 0.963 8.485 0.000) 8.539 4.399 ( -13.396 10.816 0.000) 17.217 4.667 ( 2.345 -6.435 0.000) 6.849 4.867 ( 2.134 -14.664 0.000) 14.818 5.390 ( 2.391 2.388 0.000) 3.379 5.597 ( -2.816 -3.890 0.000) 4.803 5.705 ( 2.574 -3.762 0.000) 4.558 5.831 ( -2.193 -4.015 0.000) 4.575 6.807 ( 3.078 5.608 0.000) 6.397 7.192 ( -7.346 -0.571 0.000) 7.368 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.916 -1.718 0.000) 2.573 1.557 ( -1.954 -2.812 0.000) 3.424 2.099 ( 3.693 4.140 0.000) 5.548 2.128 ( 0.074 3.330 0.000) 3.331 2.429 ( 4.280 2.694 0.000) 5.057 2.506 ( -2.837 1.583 0.000) 3.249 3.504 ( 15.728 6.808 0.000) 17.138 3.735 ( -5.961 4.631 0.000) 7.549 4.172 ( -2.265 8.238 0.000) 8.544 4.187 ( -6.039 9.297 0.000) 11.086 4.741 ( 4.783 -10.559 0.000) 11.592 4.835 ( -4.217 -13.476 0.000) 14.120 5.454 ( 3.970 2.259 0.000) 4.568 5.535 ( -3.944 -0.419 0.000) 3.967 5.771 ( 3.458 -5.084 0.000) 6.149 5.814 ( -0.783 -5.064 0.000) 5.124 6.891 ( 5.945 5.615 0.000) 8.178 7.035 ( -8.306 2.999 0.000) 8.830 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.484 ( 0.427 0.427 0.000) 0.604 1.546 ( -2.034 -2.034 0.000) 2.877 2.097 ( 6.008 6.008 0.000) 8.497 2.159 ( 1.935 1.935 0.000) 2.736 2.416 ( 2.325 2.325 0.000) 3.288 2.547 ( -0.013 -0.013 0.000) 0.019 3.400 ( 12.947 12.947 0.000) 18.310 3.821 ( 3.823 3.823 0.000) 5.407 4.314 ( 2.843 2.843 0.000) 4.021 4.480 ( -5.939 -5.939 0.000) 8.399 4.558 ( -4.170 -4.170 0.000) 5.898 4.630 ( -5.727 -5.727 0.000) 8.100 5.459 ( 4.027 4.027 0.000) 5.695 5.567 ( 0.168 0.168 0.000) 0.237 5.661 ( -0.367 -0.367 0.000) 0.519 5.762 ( -2.867 -2.867 0.000) 4.054 6.895 ( 3.819 3.819 0.000) 5.401 7.150 ( -3.621 -3.621 0.000) 5.121 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.774 -0.724 0.000) 1.060 1.515 ( -1.228 -1.497 0.000) 1.936 2.181 ( 2.233 3.946 0.000) 4.534 2.189 ( 0.931 2.953 0.000) 3.096 2.464 ( 2.839 1.005 0.000) 3.012 2.520 ( -2.502 -0.172 0.000) 2.508 3.665 ( 13.232 9.653 0.000) 16.379 3.847 ( -3.400 6.714 0.000) 7.526 4.301 ( -2.866 4.837 0.000) 5.622 4.306 ( -5.863 2.324 0.000) 6.307 4.535 ( 1.575 -10.468 0.000) 10.586 4.581 ( -2.366 -11.846 0.000) 12.080 5.523 ( 2.539 4.355 0.000) 5.041 5.562 ( -1.264 2.699 0.000) 2.980 5.688 ( 2.415 -3.130 0.000) 3.953 5.725 ( -1.305 -3.828 0.000) 4.044 6.971 ( 4.232 2.775 0.000) 5.061 7.062 ( -4.970 -0.027 0.000) 4.970 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.490 ( 0.001 0.001 0.000) 0.001 1.495 ( -0.615 -0.615 0.000) 0.869 2.237 ( 1.600 1.600 0.000) 2.263 2.239 ( 1.583 1.583 0.000) 2.239 2.479 ( 0.839 0.839 0.000) 1.186 2.502 ( -1.403 -1.403 0.000) 1.985 3.866 ( 10.082 10.082 0.000) 14.258 3.963 ( 2.715 2.715 0.000) 3.840 4.270 ( -3.403 -3.403 0.000) 4.813 4.330 ( -6.913 -6.913 0.000) 9.777 4.382 ( 0.881 0.881 0.000) 1.246 4.428 ( -3.583 -3.583 0.000) 5.067 5.593 ( 2.098 2.098 0.000) 2.967 5.605 ( 0.887 0.887 0.000) 1.255 5.658 ( 0.073 0.073 0.000) 0.103 5.673 ( -1.408 -1.408 0.000) 1.991 7.012 ( 1.726 1.726 0.000) 2.441 7.044 ( -1.546 -1.546 0.000) 2.186 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 0.379 ( 0.000 0.000 19.746) 19.746 0.379 ( 0.000 0.000 19.746) 19.746 0.677 ( -0.000 -0.000 35.454) 35.454 1.885 ( 0.000 0.000 -7.667) 7.667 1.885 ( 0.000 0.000 -7.667) 7.667 2.488 ( 0.000 0.000 3.403) 3.403 2.488 ( 0.000 0.000 3.403) 3.403 2.592 ( -0.000 -0.000 -1.072) 1.072 4.192 ( 0.000 0.000 0.060) 0.060 4.192 ( 0.000 0.000 0.060) 0.060 4.224 ( 0.000 0.000 -17.884) 17.884 4.671 ( -0.000 -0.000 0.052) 0.052 5.716 ( -0.000 -0.000 -0.015) 0.015 5.716 ( -0.000 -0.000 -0.015) 0.015 5.863 ( 0.000 0.000 10.292) 10.292 6.414 ( 0.000 0.000 -0.118) 0.118 6.414 ( 0.000 0.000 -0.118) 0.118 7.982 ( 0.000 0.000 0.029) 0.029 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 12.936 0.000 12.860) 18.240 0.587 ( 16.991 0.000 12.560) 21.129 1.034 ( 28.725 0.000 23.144) 36.888 1.887 ( 0.225 0.000 -6.979) 6.983 1.929 ( 2.273 0.000 -6.610) 6.990 2.419 ( -4.412 0.000 -1.973) 4.833 2.515 ( 2.839 0.000 2.872) 4.039 2.833 ( 16.463 0.000 -6.758) 17.796 3.787 ( -17.212 0.000 0.434) 17.217 4.163 ( -2.918 0.000 0.073) 2.919 4.385 ( 13.276 0.000 4.041) 13.877 4.686 ( 1.715 0.000 -0.160) 1.723 5.683 ( -3.178 0.000 -2.134) 3.828 5.728 ( 1.203 0.000 -0.020) 1.203 6.339 ( 9.559 0.000 -6.777) 11.718 6.397 ( -1.710 0.000 -0.114) 1.714 6.397 ( 8.312 0.000 -6.223) 10.383 7.751 ( -15.605 0.000 6.886) 17.057 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 20.455 0.000 1.174) 20.489 0.935 ( 17.588 0.000 7.300) 19.043 1.591 ( 24.913 0.000 14.167) 28.660 1.890 ( -0.122 0.000 -5.179) 5.180 1.964 ( 1.950 0.000 -4.390) 4.804 2.349 ( -1.712 0.000 0.191) 1.723 2.603 ( 6.329 0.000 1.600) 6.528 3.143 ( 15.459 0.000 -6.713) 16.854 3.600 ( -4.194 0.000 -5.200) 6.681 4.079 ( -5.768 0.000 0.102) 5.769 4.719 ( 14.614 0.000 1.709) 14.713 4.746 ( 9.693 0.000 1.348) 9.786 5.601 ( -4.786 0.000 -0.568) 4.819 5.763 ( 2.350 0.000 -0.034) 2.351 6.234 ( -9.075 0.000 0.812) 9.111 6.348 ( -3.218 0.000 -0.104) 3.220 6.562 ( 0.444 0.000 -1.728) 1.784 7.493 ( -11.234 0.000 0.103) 11.235 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 14.196 0.000 4.440) 14.874 1.263 ( 21.908 0.000 -5.395) 22.562 1.865 ( 3.631 0.000 -1.503) 3.930 1.878 ( -1.210 0.000 -3.045) 3.276 2.047 ( 5.204 0.000 4.053) 6.596 2.396 ( 6.492 0.000 3.787) 7.515 2.764 ( 10.163 0.000 0.425) 10.172 3.438 ( 13.990 0.000 -4.400) 14.666 3.585 ( 2.818 0.000 -7.236) 7.765 3.939 ( -8.478 0.000 0.119) 8.478 4.829 ( 6.206 0.000 -0.534) 6.229 5.134 ( 18.387 0.000 0.927) 18.411 5.528 ( -1.208 0.000 3.550) 3.750 5.819 ( 3.388 0.000 -0.048) 3.388 6.027 ( -11.212 0.000 0.803) 11.240 6.274 ( -4.354 0.000 -0.091) 4.355 6.475 ( -7.981 0.000 3.872) 8.870 7.282 ( -11.180 0.000 -4.389) 12.011 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 10.255 0.000 2.443) 10.542 1.654 ( 16.712 0.000 -8.199) 18.615 1.839 ( -2.799 0.000 -1.322) 3.095 1.886 ( 0.163 0.000 -4.909) 4.912 2.115 ( 3.567 0.000 2.677) 4.460 2.497 ( 1.487 0.000 1.740) 2.289 2.992 ( 12.946 0.000 -0.083) 12.946 3.618 ( 6.348 0.000 -7.014) 9.460 3.734 ( 8.937 0.000 0.360) 8.944 3.750 ( -10.925 0.000 0.093) 10.926 4.987 ( 10.118 0.000 -0.453) 10.128 5.335 ( 4.171 0.000 0.152) 4.174 5.577 ( -0.135 0.000 8.401) 8.402 5.883 ( -0.498 0.000 0.204) 0.538 5.894 ( 4.256 0.000 -0.058) 4.257 6.182 ( -5.011 0.000 -0.078) 5.011 6.307 ( -6.422 0.000 1.896) 6.696 7.039 ( -13.974 0.000 -5.009) 14.845 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 7.083 0.000 1.016) 7.155 1.767 ( -4.710 0.000 -0.095) 4.711 1.857 ( 4.302 0.000 -5.705) 7.145 1.888 ( -0.173 0.000 -4.620) 4.623 2.251 ( 10.161 0.000 -2.361) 10.432 2.436 ( -7.236 0.000 -2.693) 7.721 3.256 ( 13.747 0.000 -0.106) 13.748 3.517 ( -12.848 0.000 0.006) 12.848 3.743 ( 5.988 0.000 -2.840) 6.628 3.817 ( -0.575 0.000 0.362) 0.679 5.198 ( 10.445 0.000 1.030) 10.496 5.372 ( -5.402 0.000 2.734) 6.055 5.544 ( 7.202 0.000 5.117) 8.835 5.786 ( -12.511 0.000 5.422) 13.635 5.983 ( 4.882 0.000 -0.063) 4.883 6.082 ( -5.167 0.000 -0.069) 5.168 6.406 ( 15.171 0.000 -3.673) 15.609 6.736 ( -16.888 0.000 -4.502) 17.478 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 11.564 11.564 7.355) 17.932 0.764 ( 13.761 13.761 10.245) 21.993 1.248 ( 19.950 19.950 19.110) 34.076 1.889 ( -1.524 -1.524 -5.032) 5.474 1.946 ( 3.100 3.100 -6.991) 8.252 2.398 ( -2.579 -2.579 -1.687) 4.018 2.486 ( 0.301 0.301 3.233) 3.261 3.014 ( 14.075 14.075 -8.530) 21.656 3.676 ( -7.273 -7.273 -2.155) 10.509 4.264 ( 3.567 3.567 -0.250) 5.051 4.399 ( 6.710 6.710 5.234) 10.837 4.680 ( 0.361 0.361 0.401) 0.649 5.653 ( -3.033 -3.033 -1.619) 4.585 5.719 ( 0.078 0.078 -0.162) 0.196 6.307 ( -5.359 -5.359 -0.129) 7.579 6.379 ( -1.153 -1.153 -0.008) 1.631 6.531 ( 8.475 8.475 -8.087) 14.459 7.645 ( -8.591 -8.591 4.172) 12.846 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 18.828 8.046 -0.155) 20.476 1.045 ( 14.262 9.403 6.908) 18.427 1.678 ( 20.339 8.655 12.292) 25.292 1.851 ( -1.967 -2.942 -3.827) 5.212 2.018 ( 4.041 4.428 -4.845) 7.707 2.350 ( -0.967 0.016 0.545) 1.110 2.553 ( 6.320 -2.605 2.034) 7.132 3.299 ( 14.647 13.236 -7.196) 21.012 3.577 ( -2.659 -1.663 -6.893) 7.573 4.211 ( -5.784 12.294 0.594) 13.600 4.698 ( 17.774 -2.214 3.104) 18.178 4.713 ( 4.894 -2.377 0.832) 5.504 5.576 ( -4.462 -2.514 -0.022) 5.121 5.739 ( 1.859 -1.806 -0.181) 2.598 6.168 ( -8.850 -6.120 0.122) 10.761 6.314 ( -5.169 -3.529 1.907) 6.543 6.612 ( -0.022 3.702 -0.240) 3.710 7.474 ( -8.677 -1.884 -2.041) 9.110 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 12.503 4.420 2.957) 13.587 1.314 ( 19.695 5.173 -4.003) 20.753 1.812 ( -1.926 -3.965 -2.796) 5.219 1.917 ( 4.237 3.799 0.759) 5.741 2.107 ( 3.975 4.762 1.047) 6.290 2.402 ( 5.939 0.673 3.851) 7.110 2.734 ( 12.213 -1.614 0.753) 12.342 3.542 ( 4.938 5.157 -8.752) 11.295 3.602 ( 9.982 6.100 -3.967) 12.353 4.069 ( -8.650 12.280 0.774) 15.041 4.789 ( 5.414 -3.604 -0.030) 6.504 5.088 ( 17.789 -4.561 1.424) 18.419 5.506 ( -1.549 -2.083 3.709) 4.526 5.789 ( 3.265 -2.735 -0.156) 4.262 5.974 ( -10.167 -5.208 0.131) 11.424 6.189 ( -7.459 -6.574 2.684) 10.298 6.560 ( -4.499 6.316 2.015) 8.012 7.295 ( -10.126 1.037 -4.801) 11.254 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 8.282 0.579 2.308) 8.617 1.682 ( 15.915 2.914 -7.790) 17.958 1.773 ( -2.024 -4.458 -0.998) 4.997 1.944 ( 0.015 3.948 -3.165) 5.060 2.162 ( 3.004 4.234 0.739) 5.243 2.489 ( 1.218 -0.468 1.564) 2.037 3.007 ( 15.024 1.575 0.246) 15.108 3.608 ( 3.358 0.005 -7.464) 8.184 3.806 ( 7.409 7.244 0.109) 10.362 3.885 ( -9.387 11.999 0.838) 15.258 4.930 ( 9.141 -5.358 -0.155) 10.597 5.301 ( 4.741 -3.924 0.475) 6.173 5.520 ( -0.992 -4.977 7.531) 9.081 5.848 ( -1.247 -3.801 0.960) 4.114 5.864 ( 4.300 -2.933 -0.195) 5.209 6.040 ( -6.413 -7.990 1.502) 10.355 6.474 ( -2.894 10.535 0.154) 10.926 7.070 ( -13.003 2.864 -4.900) 14.188 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 5.544 -2.231 1.140) 6.084 1.714 ( -3.553 -3.885 0.082) 5.265 1.896 ( 5.150 3.095 -5.641) 8.242 1.939 ( -0.590 4.004 -4.060) 5.733 2.273 ( 8.506 2.270 -2.603) 9.180 2.434 ( -6.435 0.081 -2.625) 6.950 3.299 ( 14.672 3.966 -0.151) 15.199 3.558 ( -10.579 3.349 -1.425) 11.188 3.805 ( 2.954 6.724 -1.017) 7.414 3.866 ( -1.241 5.162 0.565) 5.339 5.127 ( 10.209 -6.912 0.885) 12.361 5.303 ( -6.608 -7.006 2.410) 9.928 5.519 ( 7.014 -2.092 4.921) 8.819 5.727 ( -11.375 -5.093 5.429) 13.594 5.953 ( 4.510 -3.030 -0.111) 5.435 6.013 ( -0.545 -5.059 -0.356) 5.100 6.531 ( 9.903 9.901 -3.021) 14.326 6.794 ( -14.939 5.309 -4.271) 16.419 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 14.486 14.486 -2.697) 20.663 1.235 ( 9.200 9.200 5.470) 14.114 1.791 ( -2.995 -2.995 -2.321) 4.829 1.887 ( 10.455 10.455 7.250) 16.468 2.113 ( 4.975 4.975 -3.928) 8.058 2.358 ( 1.539 1.539 2.242) 3.125 2.571 ( 5.011 5.011 1.728) 7.295 3.555 ( -0.264 -0.264 -8.911) 8.919 3.580 ( 14.471 14.471 -6.594) 21.501 4.445 ( 5.158 5.158 -0.588) 7.318 4.689 ( -0.040 -0.040 0.858) 0.860 4.689 ( 6.882 6.882 5.186) 11.028 5.513 ( -3.480 -3.480 1.581) 5.170 5.714 ( -0.406 -0.406 -0.221) 0.615 6.017 ( -8.998 -8.998 -0.200) 12.727 6.208 ( -7.123 -7.123 3.813) 10.771 6.667 ( 1.625 1.625 1.270) 2.626 7.416 ( -4.246 -4.246 -4.617) 7.574 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 6.840 4.347 3.568) 8.855 1.457 ( 16.733 9.441 -4.989) 19.850 1.737 ( -2.562 -3.585 -1.111) 4.544 2.009 ( 2.236 4.540 0.071) 5.061 2.201 ( 3.540 4.667 -1.467) 6.039 2.430 ( 4.959 2.438 3.874) 6.748 2.753 ( 13.486 4.282 0.812) 14.173 3.571 ( 2.072 1.326 -9.377) 9.694 3.838 ( 11.305 13.652 -3.586) 18.084 4.365 ( -8.867 16.398 1.221) 18.682 4.714 ( 2.818 -3.494 0.631) 4.533 4.964 ( 15.220 -7.800 3.143) 17.389 5.458 ( -1.757 -2.411 4.265) 5.204 5.729 ( 1.961 -3.005 -0.123) 3.591 5.838 ( -8.429 -8.257 -0.256) 11.802 6.054 ( -8.255 -7.004 3.395) 11.346 6.675 ( -0.648 5.018 1.008) 5.159 7.303 ( -7.412 -0.618 -5.108) 9.023 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.804 0.379 2.486) 5.422 1.689 ( -2.310 -3.862 0.718) 4.557 1.765 ( 13.831 5.448 -6.858) 16.371 2.022 ( -0.028 3.681 -2.974) 4.733 2.254 ( 2.606 4.777 -1.455) 5.632 2.492 ( 0.588 0.915 0.653) 1.269 3.062 ( 17.158 4.420 0.561) 17.727 3.629 ( 3.127 2.110 -6.926) 7.886 3.992 ( 3.910 10.962 -0.422) 11.646 4.166 ( -10.600 15.546 2.230) 18.948 4.805 ( 6.496 -6.925 0.341) 9.501 5.160 ( 3.669 -10.538 2.516) 11.439 5.439 ( -0.638 -2.364 5.344) 5.879 5.734 ( -2.789 -7.222 2.319) 8.081 5.789 ( 3.952 -4.444 -0.115) 5.948 5.917 ( -4.062 -4.887 0.635) 6.386 6.662 ( 0.176 8.405 -0.542) 8.424 7.128 ( -10.433 2.490 -4.602) 11.671 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 3.458 -2.095 1.939) 4.484 1.641 ( -2.677 -3.383 1.481) 4.561 1.961 ( 5.803 3.550 -5.670) 8.856 2.016 ( -0.862 3.646 -4.176) 5.610 2.332 ( 5.688 3.421 -3.182) 7.361 2.447 ( -4.900 1.181 -2.936) 5.833 3.390 ( 15.712 5.109 -0.095) 16.522 3.624 ( -6.230 3.501 -2.793) 7.673 3.992 ( -1.599 10.990 1.327) 11.185 4.021 ( -3.358 10.627 1.739) 11.280 4.956 ( 8.472 -9.927 0.979) 13.087 5.113 ( -6.844 -11.775 2.305) 13.813 5.483 ( 5.723 -1.199 4.219) 7.211 5.626 ( -7.800 -4.719 4.794) 10.300 5.872 ( 3.978 -5.036 -0.121) 6.419 5.912 ( 0.336 -5.254 -0.308) 5.273 6.723 ( 6.777 8.995 -2.611) 11.561 6.910 ( -11.337 5.838 -3.859) 13.323 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 2.908 2.908 3.211) 5.217 1.655 ( 5.145 5.145 0.535) 7.296 1.688 ( 3.746 3.746 -5.638) 7.736 2.065 ( 1.318 1.318 -2.204) 2.887 2.283 ( 3.479 3.479 -1.844) 5.254 2.489 ( 2.869 2.869 2.005) 4.525 2.911 ( 11.802 11.802 0.656) 16.704 3.617 ( 3.332 3.332 -7.760) 9.079 4.077 ( 10.007 10.007 -2.064) 14.301 4.592 ( 1.092 1.092 -0.365) 1.587 4.665 ( -1.376 -1.376 0.707) 2.071 4.851 ( 0.828 0.828 6.926) 7.024 5.427 ( -0.615 -0.615 4.995) 5.070 5.678 ( -5.427 -5.427 -0.496) 7.691 5.692 ( -2.167 -2.167 0.180) 3.069 5.924 ( -6.068 -6.068 1.848) 8.778 6.750 ( 2.792 2.792 0.182) 3.952 7.260 ( -3.951 -3.951 -4.780) 7.353 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 2.191 0.306 2.924) 3.667 1.624 ( -2.135 -2.766 2.403) 4.241 1.889 ( 9.964 6.956 -6.697) 13.875 2.078 ( 0.362 2.113 -3.818) 4.379 2.337 ( 2.386 3.491 -2.311) 4.819 2.515 ( -0.492 0.963 -1.478) 1.832 3.191 ( 16.159 9.031 0.734) 18.526 3.692 ( 3.745 4.344 -5.033) 7.631 4.200 ( 2.286 9.677 0.689) 9.967 4.433 ( -11.926 10.078 2.377) 15.794 4.673 ( 2.516 -6.513 0.522) 7.002 4.926 ( 1.223 -12.226 5.805) 13.589 5.433 ( 1.309 1.538 3.999) 4.480 5.605 ( -1.497 -5.015 0.920) 5.314 5.707 ( 2.482 -3.562 0.227) 4.347 5.832 ( -2.845 -4.083 0.084) 4.977 6.796 ( 2.394 5.351 -1.030) 5.952 7.151 ( -7.024 -0.350 -4.187) 8.185 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 1.924 -1.341 2.855) 3.694 1.585 ( -1.918 -2.314 2.794) 4.103 2.035 ( 4.632 3.981 -5.886) 8.482 2.079 ( -0.544 2.901 -4.786) 5.623 2.393 ( 3.718 2.602 -3.562) 5.769 2.472 ( -3.663 1.037 -3.771) 5.358 3.505 ( 14.916 7.051 0.190) 16.500 3.708 ( -4.207 5.393 -2.116) 7.160 4.192 ( -1.255 9.249 2.383) 9.634 4.235 ( -6.571 9.378 3.333) 11.926 4.758 ( 5.683 -10.204 1.590) 11.788 4.872 ( -5.412 -12.363 3.656) 13.982 5.483 ( 3.663 1.417 2.937) 4.904 5.560 ( -3.623 -1.697 2.694) 4.823 5.771 ( 3.405 -4.956 0.039) 6.013 5.811 ( -0.588 -4.970 -0.205) 5.009 6.867 ( 5.318 5.636 -2.462) 8.131 7.000 ( -7.914 3.148 -3.501) 9.209 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.524 0.524 3.209) 3.293 1.580 ( -1.851 -1.851 3.252) 4.174 2.021 ( 6.143 6.143 -6.753) 11.004 2.111 ( 1.418 1.418 -4.805) 5.207 2.389 ( 2.062 2.062 -2.722) 3.989 2.516 ( -1.007 -1.007 -3.625) 3.894 3.410 ( 12.997 12.997 0.930) 18.404 3.789 ( 5.056 5.056 -2.686) 7.638 4.346 ( 4.441 4.441 3.473) 7.176 4.479 ( -5.951 -5.951 -0.137) 8.417 4.560 ( -4.279 -4.279 0.187) 6.054 4.743 ( -5.581 -5.581 10.209) 12.904 5.484 ( 3.172 3.172 2.665) 5.219 5.562 ( 0.215 0.215 -0.473) 0.563 5.666 ( -0.320 -0.320 0.449) 0.637 5.761 ( -2.887 -2.887 -0.034) 4.083 6.878 ( 3.442 3.442 -1.688) 5.152 7.113 ( -3.393 -3.393 -3.736) 6.081 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.852 -0.573 3.375) 3.527 1.550 ( -1.257 -1.337 3.467) 3.923 2.111 ( 2.765 3.585 -6.510) 7.930 2.131 ( 0.368 2.394 -5.707) 6.200 2.429 ( 2.304 1.108 -3.524) 4.353 2.479 ( -2.548 -0.326 -4.296) 5.006 3.671 ( 12.756 9.957 0.679) 16.196 3.837 ( -2.339 7.620 -0.689) 8.001 4.327 ( -3.917 2.138 2.177) 4.966 4.345 ( -4.410 3.265 2.921) 6.216 4.562 ( 3.867 -9.631 2.989) 10.800 4.652 ( -4.785 -9.444 7.210) 12.809 5.536 ( 2.066 3.607 1.387) 4.382 5.566 ( -0.716 1.970 0.441) 2.142 5.691 ( 2.249 -2.973 0.296) 3.740 5.725 ( -1.202 -3.679 0.014) 3.870 6.945 ( 3.838 2.698 -2.514) 5.322 7.031 ( -4.683 0.087 -3.222) 5.685 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.053 0.053 3.564) 3.564 1.531 ( -0.623 -0.623 3.620) 3.726 2.164 ( 1.540 1.540 -7.109) 7.435 2.167 ( 1.073 1.073 -6.712) 6.881 2.444 ( 0.740 0.740 -3.464) 3.618 2.463 ( -1.092 -1.092 -3.964) 4.254 3.877 ( 10.131 10.131 1.001) 14.363 3.969 ( 3.353 3.353 0.660) 4.788 4.267 ( -3.428 -3.428 -0.262) 4.856 4.330 ( -6.987 -6.987 -0.056) 9.881 4.465 ( 1.696 1.696 8.074) 8.422 4.525 ( -4.132 -4.132 9.237) 10.930 5.595 ( 1.689 1.689 0.215) 2.398 5.602 ( 0.912 0.912 -0.292) 1.323 5.663 ( 0.072 0.072 0.505) 0.515 5.676 ( -1.261 -1.261 0.317) 1.812 6.984 ( 1.598 1.598 -2.731) 3.545 7.014 ( -1.432 -1.432 -2.985) 3.608 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 0.740 ( 0.000 0.000 18.122) 18.122 0.740 ( -0.000 -0.000 18.122) 18.122 1.329 ( 0.000 0.000 33.044) 33.044 1.699 ( -0.000 -0.000 -11.432) 11.432 1.699 ( 0.000 0.000 -11.432) 11.432 2.549 ( 0.000 0.000 -3.953) 3.953 2.554 ( 0.000 0.000 3.096) 3.096 2.554 ( 0.000 0.000 3.096) 3.096 3.826 ( 0.000 0.000 -21.991) 21.991 4.193 ( 0.000 0.000 0.074) 0.074 4.193 ( 0.000 0.000 0.074) 0.074 4.672 ( 0.000 0.000 0.065) 0.065 5.716 ( 0.000 0.000 -0.018) 0.018 5.716 ( -0.000 -0.000 -0.018) 0.018 6.063 ( 0.000 0.000 9.575) 9.575 6.411 ( 0.000 0.000 -0.148) 0.148 6.411 ( 0.000 0.000 -0.148) 0.148 7.982 ( 0.000 0.000 0.005) 0.005 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 6.273 0.000 18.565) 19.596 0.862 ( 11.202 0.000 15.443) 19.078 1.516 ( 17.931 0.000 26.383) 31.899 1.715 ( 1.559 0.000 -10.811) 10.923 1.743 ( 3.547 0.000 -11.986) 12.500 2.449 ( -3.696 0.000 3.078) 4.810 2.572 ( 1.950 0.000 2.726) 3.351 2.734 ( 11.917 0.000 -4.944) 12.902 3.600 ( -14.310 0.000 -16.019) 21.480 4.165 ( -2.889 0.000 0.091) 2.891 4.426 ( 17.256 0.000 0.452) 17.262 4.684 ( 1.448 0.000 0.066) 1.450 5.654 ( -4.021 0.000 -0.878) 4.115 5.728 ( 1.190 0.000 -0.025) 1.190 6.295 ( 16.000 0.000 2.420) 16.182 6.376 ( -3.030 0.000 -0.173) 3.035 6.394 ( -1.701 0.000 -0.143) 1.707 7.822 ( -14.533 0.000 1.827) 14.648 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 10.408 0.000 12.621) 16.358 1.116 ( 13.643 0.000 11.175) 17.635 1.746 ( 1.735 0.000 -5.914) 6.163 1.755 ( 2.338 0.000 -8.801) 9.106 1.957 ( 17.832 0.000 11.298) 21.110 2.417 ( 1.211 0.000 6.374) 6.488 2.637 ( 4.964 0.000 1.700) 5.247 3.015 ( 16.617 0.000 -6.800) 17.955 3.392 ( -6.231 0.000 -15.173) 16.403 4.081 ( -5.735 0.000 0.127) 5.736 4.730 ( 3.596 0.000 0.044) 3.597 4.801 ( 20.281 0.000 3.141) 20.522 5.582 ( -3.206 0.000 -1.488) 3.534 5.762 ( 2.333 0.000 -0.043) 2.333 6.248 ( -8.591 0.000 0.562) 8.609 6.346 ( -3.204 0.000 -0.130) 3.206 6.554 ( 7.405 0.000 0.964) 7.468 7.498 ( -17.155 0.000 0.424) 17.160 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 15.074 0.000 3.044) 15.378 1.362 ( 11.176 0.000 7.244) 13.318 1.755 ( 0.149 0.000 -8.561) 8.562 1.795 ( 1.464 0.000 -5.588) 5.777 2.150 ( 2.464 0.000 5.835) 6.334 2.502 ( 4.463 0.000 5.736) 7.267 2.774 ( 9.196 0.000 0.509) 9.210 3.304 ( 8.565 0.000 -9.721) 12.955 3.439 ( 14.946 0.000 -6.095) 16.141 3.942 ( -8.477 0.000 0.149) 8.479 4.818 ( 5.871 0.000 -0.501) 5.892 5.187 ( 17.239 0.000 4.246) 17.754 5.558 ( 2.546 0.000 -0.729) 2.648 5.818 ( 3.373 0.000 -0.060) 3.374 6.042 ( -11.944 0.000 0.655) 11.962 6.272 ( -4.338 0.000 -0.114) 4.339 6.574 ( -5.047 0.000 6.033) 7.866 7.186 ( -14.689 0.000 -5.043) 15.530 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 14.317 0.000 -3.837) 14.822 1.547 ( 7.985 0.000 3.880) 8.878 1.766 ( 0.993 0.000 -7.258) 7.326 1.803 ( -0.808 0.000 -2.504) 2.631 2.156 ( -0.142 0.000 2.236) 2.241 2.494 ( -5.006 0.000 -3.091) 5.883 2.991 ( 12.712 0.000 -0.102) 12.712 3.484 ( 10.968 0.000 -5.945) 12.475 3.742 ( 11.490 0.000 0.611) 11.506 3.752 ( -10.991 0.000 0.116) 10.991 4.976 ( 10.620 0.000 -0.612) 10.637 5.399 ( 6.655 0.000 5.684) 8.752 5.680 ( -0.652 0.000 2.028) 2.131 5.879 ( 4.043 0.000 -0.921) 4.147 5.892 ( 4.249 0.000 -0.072) 4.249 6.180 ( -4.997 0.000 -0.097) 4.998 6.389 ( -12.424 0.000 7.055) 14.287 6.912 ( -14.081 0.000 -7.991) 16.190 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 5.481 0.000 1.487) 5.679 1.740 ( 6.287 0.000 -5.729) 8.506 1.763 ( -3.244 0.000 -0.343) 3.262 1.785 ( 0.388 0.000 -5.530) 5.544 2.196 ( 5.275 0.000 -2.846) 5.994 2.348 ( -8.904 0.000 -6.305) 10.910 3.253 ( 13.851 0.000 -0.134) 13.851 3.517 ( -12.980 0.000 0.008) 12.980 3.697 ( 9.871 0.000 -1.660) 10.009 3.828 ( -2.280 0.000 0.746) 2.399 5.211 ( 12.402 0.000 0.336) 12.406 5.433 ( -8.981 0.000 2.899) 9.437 5.654 ( 11.149 0.000 6.491) 12.901 5.937 ( -11.785 0.000 9.496) 15.135 5.982 ( 4.877 0.000 -0.079) 4.877 6.080 ( -5.159 0.000 -0.086) 5.159 6.314 ( 12.032 0.000 -5.523) 13.239 6.620 ( -16.070 0.000 -7.481) 17.726 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 5.076 5.076 16.512) 18.005 1.004 ( 10.648 10.648 14.233) 20.720 1.652 ( 13.022 13.022 22.035) 28.717 1.728 ( 0.431 0.431 -10.826) 10.843 1.775 ( 4.036 4.036 -10.731) 12.154 2.432 ( -1.535 -1.535 4.041) 4.588 2.548 ( 0.037 0.037 2.979) 2.979 2.877 ( 12.086 12.086 -6.667) 18.346 3.483 ( -8.686 -8.686 -15.493) 19.772 4.259 ( 3.308 3.308 -0.237) 4.684 4.476 ( 8.845 8.845 2.385) 12.734 4.688 ( 0.661 0.661 0.390) 1.013 5.627 ( -2.744 -2.744 -1.008) 4.010 5.716 ( -0.034 -0.034 -0.168) 0.175 6.304 ( -5.377 -5.377 -0.165) 7.605 6.391 ( 0.906 0.906 1.219) 1.768 6.457 ( 9.616 9.616 -0.634) 13.614 7.699 ( -11.373 -11.373 1.768) 16.180 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 10.887 4.500 10.124) 15.533 1.217 ( 10.644 8.203 10.684) 17.168 1.720 ( -0.260 -1.373 -9.013) 9.121 1.833 ( 3.534 7.059 -4.290) 8.985 1.989 ( 14.810 2.550 8.750) 17.390 2.425 ( 2.002 0.914 6.967) 7.306 2.595 ( 4.815 -2.164 2.103) 5.683 3.158 ( 15.853 12.477 -7.479) 21.516 3.351 ( -3.402 -2.953 -15.398) 16.044 4.219 ( -5.344 12.249 0.196) 13.366 4.718 ( 2.499 -0.959 0.417) 2.709 4.780 ( 19.212 -1.602 4.012) 19.692 5.566 ( -2.914 -1.508 -1.022) 3.437 5.735 ( 1.903 -1.994 -0.151) 2.761 6.169 ( -8.533 -6.709 -0.030) 10.855 6.349 ( -4.178 -1.045 1.366) 4.519 6.623 ( 4.927 5.544 1.483) 7.564 7.441 ( -13.845 -5.344 -1.284) 14.896 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 14.673 4.010 1.859) 15.324 1.407 ( 8.696 3.841 6.577) 11.560 1.719 ( 0.267 -1.910 -6.929) 7.192 1.875 ( 0.882 6.310 -4.257) 7.662 2.156 ( 2.847 0.495 3.896) 4.851 2.501 ( 3.065 -0.084 4.811) 5.705 2.751 ( 11.379 -1.164 0.956) 11.478 3.325 ( 4.671 1.047 -12.077) 12.991 3.525 ( 17.299 9.500 -3.962) 20.129 4.082 ( -8.524 13.023 0.480) 15.572 4.788 ( 4.932 -2.763 -0.039) 5.653 5.150 ( 16.825 -3.693 4.612) 17.833 5.543 ( 1.781 -1.405 -0.244) 2.281 5.787 ( 3.319 -2.799 -0.080) 4.342 5.976 ( -10.661 -6.046 0.064) 12.257 6.240 ( -6.693 -3.528 2.192) 7.877 6.627 ( -4.127 4.579 5.014) 7.947 7.186 ( -12.324 -0.067 -6.137) 13.768 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 9.199 1.097 0.337) 9.271 1.565 ( 10.389 1.777 -1.442) 10.638 1.733 ( 1.191 -1.398 -3.372) 3.840 1.873 ( -0.868 4.901 -3.462) 6.062 2.173 ( 0.306 1.739 0.943) 2.002 2.482 ( -4.758 -1.041 -3.308) 5.887 3.011 ( 14.529 2.030 0.120) 14.671 3.472 ( 8.930 -0.080 -5.777) 10.636 3.808 ( 9.516 6.638 0.162) 11.604 3.898 ( -9.632 13.096 0.440) 16.263 4.924 ( 9.372 -4.827 -0.346) 10.548 5.367 ( 6.385 -3.594 5.744) 9.310 5.610 ( -1.745 -5.893 1.682) 6.372 5.852 ( 3.788 -2.830 -0.778) 4.792 5.866 ( 4.850 -2.557 0.255) 5.489 6.091 ( -8.720 -6.829 3.429) 11.594 6.501 ( -7.181 8.536 3.406) 11.663 6.946 ( -12.727 3.095 -7.881) 15.287 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 4.140 -1.679 1.325) 4.660 1.699 ( 0.105 -2.413 -2.275) 3.318 1.796 ( 5.180 3.071 -3.534) 6.982 1.852 ( -1.224 4.229 -4.203) 6.086 2.212 ( 4.633 1.642 -3.296) 5.918 2.347 ( -8.068 0.078 -6.251) 10.207 3.298 ( 14.449 4.095 0.014) 15.018 3.535 ( -7.115 1.658 -0.790) 7.348 3.791 ( 3.032 9.296 -0.435) 9.788 3.878 ( -2.246 5.331 0.611) 5.817 5.138 ( 11.717 -6.910 0.351) 13.607 5.354 ( -9.311 -7.770 2.374) 12.357 5.626 ( 9.844 -2.358 6.173) 11.857 5.866 ( -11.797 -5.991 7.822) 15.370 5.955 ( 4.613 -2.920 0.508) 5.483 6.006 ( 1.453 -4.826 -0.199) 5.044 6.460 ( 6.013 10.813 -3.892) 12.971 6.684 ( -13.888 5.867 -7.040) 16.639 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 10.045 10.045 4.869) 15.017 1.369 ( 6.773 6.773 8.063) 12.521 1.697 ( -0.854 -0.854 -7.389) 7.487 2.015 ( 7.471 7.471 -6.053) 12.176 2.026 ( 3.352 3.352 7.402) 8.790 2.459 ( 2.596 2.596 7.173) 8.058 2.607 ( 3.999 3.999 1.848) 5.949 3.304 ( 0.409 0.409 -15.084) 15.095 3.458 ( 15.941 15.941 -6.455) 23.450 4.433 ( 5.121 5.121 -0.595) 7.267 4.706 ( 0.076 0.076 0.887) 0.893 4.804 ( 7.381 7.381 6.110) 12.095 5.530 ( -1.809 -1.809 -0.051) 2.559 5.710 ( -0.327 -0.327 -0.237) 0.519 6.012 ( -9.076 -9.076 -0.259) 12.838 6.281 ( -5.910 -5.910 3.184) 8.944 6.711 ( 2.632 2.632 3.336) 4.998 7.318 ( -6.801 -6.801 -5.147) 10.908 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 12.624 7.726 -1.160) 14.845 1.481 ( 4.916 3.364 5.126) 7.859 1.693 ( 0.540 -0.677 -3.829) 3.926 2.003 ( -1.989 5.084 -0.036) 5.460 2.173 ( 4.670 1.913 -0.792) 5.108 2.500 ( 0.498 -0.060 1.761) 1.831 2.771 ( 12.938 3.993 0.956) 13.574 3.361 ( 5.717 3.322 -10.607) 12.499 3.770 ( 14.801 14.289 -3.476) 20.865 4.383 ( -7.583 15.883 0.619) 17.611 4.727 ( 2.311 -3.032 0.662) 3.869 5.054 ( 14.197 -5.440 5.888) 16.304 5.514 ( 0.558 -1.150 1.051) 1.655 5.727 ( 2.134 -2.876 -0.032) 3.582 5.832 ( -8.472 -8.332 -0.376) 11.889 6.131 ( -8.964 -7.371 4.043) 12.289 6.717 ( -1.819 3.954 3.741) 5.739 7.179 ( -7.638 -0.877 -7.520) 10.755 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 3.888 0.909 3.402) 5.245 1.612 ( 7.881 2.447 -6.190) 10.315 1.730 ( 4.446 1.558 0.906) 4.798 1.961 ( -2.028 3.512 -2.445) 4.736 2.221 ( 1.196 3.031 -1.617) 3.638 2.461 ( -4.234 -0.967 -4.521) 6.269 3.073 ( 16.885 4.706 0.542) 17.537 3.504 ( 7.714 3.479 -5.078) 9.869 3.988 ( 6.515 11.275 -0.158) 13.023 4.199 ( -10.262 16.386 1.226) 19.373 4.810 ( 6.430 -6.450 0.166) 9.109 5.240 ( 2.984 -9.238 5.360) 11.089 5.518 ( -0.926 -2.586 2.604) 3.785 5.769 ( 4.012 -5.806 0.281) 7.063 5.796 ( 4.195 -4.411 0.958) 6.162 5.952 ( -8.780 -6.833 3.197) 11.576 6.663 ( -2.738 7.504 1.256) 8.086 7.011 ( -9.687 2.974 -7.429) 12.565 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 2.776 -0.881 2.412) 3.782 1.663 ( -0.603 -1.372 0.064) 1.500 1.860 ( 5.915 3.337 -3.686) 7.727 1.927 ( -1.760 3.245 -4.290) 5.660 2.256 ( 3.291 2.711 -4.296) 6.053 2.354 ( -6.089 0.604 -6.466) 8.902 3.392 ( 14.826 5.365 0.352) 15.771 3.583 ( -2.418 3.457 -1.293) 4.413 4.018 ( -1.514 11.991 1.294) 12.156 4.046 ( -3.853 12.371 0.766) 12.980 4.972 ( 9.603 -9.452 0.598) 13.488 5.159 ( -8.817 -11.256 2.178) 14.463 5.580 ( 7.139 -2.139 5.446) 9.230 5.744 ( -8.748 -6.186 6.618) 12.593 5.874 ( 4.469 -5.039 0.517) 6.755 5.909 ( 1.702 -5.238 0.077) 5.508 6.663 ( 3.934 9.331 -3.210) 10.623 6.812 ( -10.082 6.446 -6.165) 13.462 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 2.423 2.423 4.362) 5.547 1.549 ( 7.796 7.796 -5.761) 12.440 1.701 ( 2.135 2.135 1.298) 3.286 2.031 ( -1.149 -1.149 0.053) 1.625 2.237 ( 3.435 3.435 -2.720) 5.567 2.489 ( -1.466 -1.466 -3.107) 3.735 2.926 ( 11.846 11.846 0.819) 16.773 3.461 ( 6.747 6.747 -6.965) 11.814 4.041 ( 12.604 12.604 -1.753) 17.911 4.585 ( 1.317 1.317 -0.338) 1.893 4.680 ( -1.620 -1.620 0.752) 2.411 5.004 ( 2.456 2.456 8.459) 9.145 5.509 ( 0.508 0.508 2.676) 2.771 5.669 ( -6.273 -6.273 -0.390) 8.880 5.694 ( -1.225 -1.225 -0.001) 1.733 5.975 ( -8.043 -8.043 3.203) 11.817 6.769 ( 1.386 1.386 2.252) 2.986 7.140 ( -3.390 -3.390 -7.521) 8.919 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 1.993 0.799 3.986) 4.528 1.639 ( 1.605 0.476 -2.717) 3.192 1.802 ( 7.240 5.266 -0.296) 8.957 2.001 ( -1.465 0.828 -3.127) 3.551 2.281 ( 1.320 2.856 -3.189) 4.480 2.440 ( -3.403 -1.398 -6.547) 7.510 3.208 ( 16.146 9.295 0.891) 18.651 3.604 ( 7.034 6.599 -3.476) 10.252 4.220 ( 4.799 11.840 0.998) 12.814 4.465 ( -10.180 8.571 1.013) 13.346 4.683 ( 2.708 -6.479 0.495) 7.040 5.059 ( -1.069 -7.713 7.325) 10.691 5.508 ( 0.248 1.300 3.328) 3.581 5.632 ( 2.460 -7.141 1.489) 7.698 5.715 ( 2.643 -3.482 0.657) 4.421 5.839 ( -5.179 -4.837 0.826) 7.134 6.781 ( 0.343 4.501 -0.030) 4.514 7.045 ( -6.202 0.267 -6.676) 9.116 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 1.776 -0.358 3.743) 4.158 1.643 ( -0.846 -0.800 2.414) 2.680 1.925 ( 4.560 3.214 -4.354) 7.077 1.977 ( -1.333 1.958 -5.027) 5.557 2.308 ( 1.961 2.392 -4.978) 5.860 2.366 ( -3.774 0.468 -6.874) 7.856 3.514 ( 13.891 7.429 0.640) 15.766 3.678 ( -1.505 6.426 -0.883) 6.659 4.240 ( -0.738 10.475 2.192) 10.728 4.284 ( -6.426 9.555 1.750) 11.647 4.790 ( 7.617 -8.850 1.581) 11.783 4.951 ( -8.145 -9.294 4.017) 12.994 5.554 ( 3.804 -0.229 4.131) 5.620 5.633 ( -3.470 -4.777 4.610) 7.491 5.774 ( 3.363 -4.763 0.406) 5.845 5.808 ( 0.265 -4.915 -0.141) 4.924 6.810 ( 3.306 5.698 -3.015) 7.245 6.913 ( -6.730 3.651 -5.348) 9.339 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.813 0.813 4.503) 4.647 1.640 ( -0.248 -0.248 1.772) 1.806 1.906 ( 4.891 4.891 -3.465) 7.736 2.007 ( 0.155 0.155 -5.145) 5.150 2.323 ( 1.415 1.415 -3.884) 4.369 2.406 ( -1.935 -1.935 -7.617) 8.093 3.430 ( 13.091 13.091 1.090) 18.546 3.746 ( 7.239 7.239 -1.569) 10.356 4.422 ( 7.446 7.446 3.787) 11.191 4.476 ( -5.993 -5.993 -0.154) 8.477 4.564 ( -4.505 -4.505 0.220) 6.375 4.953 ( -5.084 -5.084 10.712) 12.901 5.550 ( 1.670 1.670 3.830) 4.499 5.552 ( 0.327 0.327 -0.519) 0.696 5.675 ( -0.218 -0.218 0.489) 0.578 5.760 ( -3.096 -3.096 -0.033) 4.379 6.844 ( 2.300 2.300 -1.429) 3.553 7.020 ( -2.714 -2.714 -5.783) 6.941 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.966 -0.093 4.719) 4.817 1.629 ( -0.839 -0.606 4.192) 4.318 1.980 ( 2.540 2.331 -6.004) 6.924 2.007 ( -0.430 1.189 -6.399) 6.522 2.344 ( 1.021 1.262 -5.003) 5.260 2.370 ( -1.662 -0.050 -6.677) 6.881 3.688 ( 12.150 10.362 0.954) 15.997 3.831 ( -0.716 8.934 0.064) 8.963 4.352 ( -3.285 -2.029 0.619) 3.910 4.392 ( -5.591 2.824 1.624) 6.471 4.644 ( 8.563 -5.016 4.937) 11.084 4.815 ( -8.575 -5.053 8.602) 13.155 5.573 ( 1.022 1.908 2.202) 3.088 5.581 ( 0.619 -0.342 1.273) 1.456 5.699 ( 1.878 -2.766 0.513) 3.382 5.725 ( -0.845 -3.365 -0.053) 3.470 6.888 ( 2.618 2.495 -3.138) 4.788 6.952 ( -3.787 0.490 -4.682) 6.042 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.202 0.202 5.162) 5.170 1.619 ( -0.476 -0.476 5.072) 5.117 2.013 ( 1.075 1.075 -7.613) 7.763 2.022 ( 0.199 0.199 -7.602) 7.607 2.360 ( 0.483 0.483 -5.015) 5.061 2.367 ( -0.257 -0.257 -5.719) 5.730 3.899 ( 10.228 10.228 1.138) 14.510 3.986 ( 4.254 4.254 1.048) 6.107 4.261 ( -3.487 -3.487 -0.325) 4.942 4.329 ( -7.139 -7.139 -0.049) 10.096 4.640 ( 3.351 3.351 9.141) 10.297 4.723 ( -4.663 -4.663 10.328) 12.254 5.596 ( 0.983 0.983 -0.267) 1.416 5.603 ( 0.505 0.505 0.586) 0.924 5.674 ( 0.058 0.058 0.541) 0.547 5.683 ( -0.952 -0.952 0.365) 1.396 6.920 ( 1.225 1.225 -3.554) 3.954 6.943 ( -1.052 -1.052 -4.107) 4.368 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 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| 1.044 ( 0.000 0.000 12.465) 12.465 1.044 ( -0.000 0.000 12.465) 12.465 1.479 ( 0.000 0.000 -10.271) 10.271 1.479 ( 0.000 0.000 -10.271) 10.271 1.885 ( -0.000 0.000 23.023) 23.023 2.416 ( -0.000 0.000 -10.005) 10.005 2.595 ( -0.000 0.000 1.162) 1.162 2.595 ( 0.000 0.000 1.162) 1.162 3.487 ( -0.000 0.000 -10.978) 10.978 4.194 ( 0.000 0.000 0.033) 0.033 4.194 ( -0.000 -0.000 0.033) 0.033 4.673 ( 0.000 0.000 0.029) 0.029 5.716 ( 0.000 0.000 -0.008) 0.008 5.716 ( 0.000 0.000 -0.008) 0.008 6.193 ( -0.000 0.000 3.650) 3.650 6.409 ( 0.000 0.000 -0.066) 0.066 6.409 ( 0.000 0.000 -0.066) 0.066 7.982 ( -0.000 0.000 -0.010) 0.010 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 8.783 0.000 12.259) 15.080 1.159 ( 7.599 0.000 15.879) 17.604 1.497 ( 2.297 0.000 -13.301) 13.497 1.500 ( 2.231 0.000 -10.576) 10.809 1.971 ( 9.217 0.000 18.697) 20.845 2.456 ( 3.674 0.000 -3.965) 5.406 2.609 ( 1.474 0.000 1.040) 1.804 2.652 ( 6.702 0.000 -2.329) 7.095 3.321 ( -12.541 0.000 -9.906) 15.981 4.166 ( -2.866 0.000 0.040) 2.866 4.425 ( 19.300 0.000 -0.148) 19.300 4.686 ( 1.411 0.000 0.056) 1.412 5.644 ( -5.211 0.000 -0.228) 5.216 5.727 ( 1.180 0.000 -0.011) 1.180 6.350 ( 12.075 0.000 2.112) 12.258 6.373 ( -3.166 0.000 -0.112) 3.168 6.392 ( -1.695 0.000 -0.064) 1.696 7.841 ( -13.535 0.000 0.416) 13.541 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 4.160 0.000 15.868) 16.405 1.337 ( 10.370 0.000 11.660) 15.605 1.542 ( 1.569 0.000 -13.343) 13.435 1.567 ( 4.696 0.000 -10.679) 11.666 2.187 ( 8.881 0.000 8.757) 12.472 2.546 ( 4.959 0.000 5.547) 7.441 2.661 ( 4.121 0.000 0.682) 4.177 2.896 ( 18.585 0.000 -4.821) 19.200 3.120 ( -5.576 0.000 -10.314) 11.725 4.083 ( -5.708 0.000 0.057) 5.708 4.730 ( 3.131 0.000 0.012) 3.131 4.842 ( 22.330 0.000 1.118) 22.358 5.555 ( -3.645 0.000 -0.945) 3.765 5.761 ( 2.318 0.000 -0.019) 2.318 6.254 ( -8.381 0.000 0.155) 8.383 6.344 ( -3.192 0.000 -0.058) 3.192 6.580 ( 9.084 0.000 1.061) 9.146 7.505 ( -19.686 0.000 0.223) 19.687 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 7.010 0.000 10.115) 12.307 1.506 ( 6.872 0.000 7.427) 10.118 1.571 ( 2.029 0.000 -10.666) 10.857 1.674 ( 5.540 0.000 -6.717) 8.707 2.258 ( -0.321 0.000 4.672) 4.683 2.548 ( -5.720 0.000 -0.889) 5.789 2.781 ( 8.480 0.000 0.220) 8.483 3.156 ( 10.531 0.000 -4.034) 11.277 3.361 ( 24.512 0.000 -2.251) 24.615 3.944 ( -8.477 0.000 0.066) 8.477 4.812 ( 5.559 0.000 -0.150) 5.561 5.267 ( 20.347 0.000 3.268) 20.607 5.517 ( 0.718 0.000 -2.429) 2.533 5.817 ( 3.362 0.000 -0.027) 3.362 6.050 ( -12.123 0.000 0.215) 12.125 6.270 ( -4.325 0.000 -0.051) 4.325 6.672 ( -0.019 0.000 3.288) 3.288 7.111 ( -20.193 0.000 -2.420) 20.337 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 8.291 0.000 2.665) 8.709 1.619 ( 4.948 0.000 2.984) 5.778 1.633 ( 4.172 0.000 -6.246) 7.512 1.752 ( 2.032 0.000 -2.379) 3.129 2.217 ( -3.152 0.000 4.076) 5.153 2.388 ( -9.154 0.000 -6.358) 11.146 2.989 ( 12.520 0.000 -0.045) 12.520 3.415 ( 14.466 0.000 -1.589) 14.553 3.754 ( -11.044 0.000 0.052) 11.044 3.754 ( 13.147 0.000 0.450) 13.155 4.968 ( 10.868 0.000 -0.207) 10.870 5.520 ( 7.458 0.000 6.140) 9.660 5.660 ( 4.657 0.000 -3.497) 5.824 5.855 ( 0.610 0.000 -0.939) 1.120 5.891 ( 4.242 0.000 -0.032) 4.243 6.178 ( -4.986 0.000 -0.043) 4.987 6.556 ( -12.977 0.000 9.693) 16.197 6.747 ( -15.835 0.000 -9.225) 18.326 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 5.477 0.000 -2.096) 5.864 1.703 ( 3.630 0.000 0.914) 3.743 1.704 ( 1.718 0.000 -2.512) 3.044 1.755 ( -1.498 0.000 -0.407) 1.553 2.169 ( -0.561 0.000 0.492) 0.746 2.229 ( -6.445 0.000 -5.286) 8.335 3.251 ( 13.934 0.000 -0.060) 13.934 3.517 ( -13.086 0.000 0.003) 13.086 3.680 ( 11.921 0.000 -0.357) 11.926 3.841 ( -3.315 0.000 0.453) 3.346 5.214 ( 13.283 0.000 0.075) 13.283 5.467 ( -12.547 0.000 0.785) 12.572 5.773 ( 16.653 0.000 4.742) 17.315 5.981 ( 4.872 0.000 -0.035) 4.873 6.074 ( 1.491 0.000 2.531) 2.938 6.079 ( -5.152 0.000 -0.038) 5.152 6.252 ( -5.480 0.000 1.012) 5.573 6.474 ( -14.110 0.000 -6.747) 15.640 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.386 3.386 15.604) 16.322 1.277 ( 9.103 9.103 14.031) 19.042 1.493 ( 0.761 0.761 -13.021) 13.066 1.551 ( 4.582 4.582 -12.626) 14.192 2.033 ( 6.236 6.236 14.974) 17.379 2.488 ( 3.164 3.164 0.393) 4.492 2.589 ( -0.096 -0.096 1.131) 1.139 2.763 ( 9.900 9.900 -4.255) 14.633 3.208 ( -8.875 -8.875 -9.991) 16.042 4.256 ( 3.133 3.133 -0.080) 4.431 4.499 ( 10.944 10.944 0.405) 15.482 4.693 ( 0.853 0.853 0.136) 1.214 5.614 ( -3.195 -3.195 -0.355) 4.532 5.713 ( -0.110 -0.110 -0.062) 0.167 6.302 ( -5.393 -5.393 -0.075) 7.627 6.406 ( -0.397 -0.397 0.264) 0.621 6.471 ( 9.902 9.902 1.065) 14.044 7.719 ( -11.786 -11.786 0.474) 16.675 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 4.904 0.951 13.686) 14.570 1.423 ( 5.722 5.478 9.640) 12.477 1.521 ( 1.982 -0.442 -11.063) 11.248 1.675 ( 7.023 9.953 -9.359) 15.361 2.177 ( 6.562 -1.035 7.228) 9.817 2.561 ( 2.880 1.077 5.390) 6.205 2.624 ( 3.999 -1.821 0.773) 4.462 3.035 ( 14.623 10.439 -4.222) 18.456 3.083 ( 1.840 -0.320 -10.109) 10.280 4.221 ( -5.033 12.061 0.016) 13.069 4.723 ( 2.311 -0.509 0.164) 2.372 4.834 ( 20.492 -0.266 1.540) 20.551 5.545 ( -3.188 -1.023 -0.827) 3.449 5.734 ( 1.961 -2.126 -0.050) 2.893 6.168 ( -8.383 -6.994 -0.035) 10.917 6.364 ( -3.811 0.093 0.329) 3.827 6.654 ( 7.329 6.414 1.172) 9.809 7.426 ( -17.129 -7.579 -0.343) 18.733 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 7.156 0.908 7.781) 10.610 1.517 ( 4.226 1.276 2.000) 4.846 1.577 ( 3.924 1.001 -5.537) 6.860 1.786 ( 3.940 9.877 -4.067) 11.384 2.244 ( 0.467 -1.495 4.317) 4.593 2.526 ( -6.176 -2.195 -1.771) 6.789 2.764 ( 10.449 -0.909 0.349) 10.495 3.164 ( 10.657 1.399 -3.967) 11.457 3.465 ( 22.024 10.019 -1.953) 24.275 4.087 ( -8.418 13.297 0.130) 15.739 4.788 ( 4.550 -2.244 0.011) 5.073 5.234 ( 19.275 -3.292 3.266) 19.825 5.511 ( 0.537 -0.473 -1.995) 2.119 5.786 ( 3.390 -2.780 -0.013) 4.384 5.977 ( -10.816 -6.531 0.014) 12.635 6.265 ( -6.028 -1.540 0.537) 6.244 6.723 ( -0.689 4.496 3.756) 5.899 7.087 ( -17.113 -2.165 -3.515) 17.604 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 7.535 -0.018 0.356) 7.544 1.598 ( 4.181 -0.123 0.586) 4.224 1.671 ( 5.402 2.574 -1.778) 6.243 1.825 ( 0.195 6.231 -1.527) 6.418 2.217 ( -2.575 0.005 3.624) 4.446 2.374 ( -8.383 -1.361 -6.418) 10.645 3.012 ( 14.341 2.300 0.028) 14.524 3.406 ( 12.493 0.218 -1.437) 12.578 3.812 ( 11.428 6.037 0.209) 12.926 3.902 ( -10.020 13.517 0.097) 16.826 4.920 ( 9.436 -4.528 -0.126) 10.467 5.490 ( 5.973 -4.286 6.501) 9.814 5.591 ( 2.265 -4.879 -3.513) 6.424 5.832 ( 2.594 -2.346 -0.880) 3.607 5.866 ( 4.873 -2.486 -0.078) 5.471 6.137 ( -7.014 -4.496 1.140) 8.409 6.613 ( -10.507 5.273 8.017) 14.230 6.784 ( -13.304 3.478 -8.956) 16.410 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.459 -1.075 -2.080) 5.036 1.666 ( 2.088 -0.993 0.143) 2.316 1.764 ( 3.424 3.493 -0.625) 4.931 1.807 ( -1.631 4.119 -0.699) 4.485 2.176 ( -0.490 0.723 0.088) 0.878 2.229 ( -5.778 0.119 -5.221) 7.789 3.299 ( 14.497 4.395 0.063) 15.148 3.528 ( -5.338 1.190 -0.116) 5.470 3.786 ( 2.936 10.364 -0.085) 10.772 3.887 ( -2.854 5.031 0.302) 5.792 5.142 ( 12.464 -6.862 0.084) 14.228 5.383 ( -11.864 -8.132 0.702) 14.400 5.729 ( 12.552 -3.515 3.548) 13.509 5.946 ( -3.141 -6.235 1.262) 7.094 5.975 ( 2.422 -3.145 0.027) 3.969 6.030 ( 1.453 -4.377 2.425) 5.210 6.421 ( -3.364 11.460 0.589) 11.958 6.548 ( -11.489 6.824 -6.248) 14.751 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 4.182 4.182 9.159) 10.902 1.506 ( 3.216 3.216 5.124) 6.851 1.535 ( 2.181 2.181 -8.918) 9.436 1.907 ( 10.971 10.971 -4.227) 16.081 2.156 ( -0.256 -0.256 5.190) 5.203 2.555 ( -2.432 -2.432 1.782) 3.873 2.633 ( 3.411 3.411 0.756) 4.883 3.078 ( 4.269 4.269 -6.585) 8.933 3.355 ( 18.224 18.224 -3.558) 26.017 4.425 ( 5.091 5.091 -0.228) 7.203 4.718 ( 0.180 0.180 0.342) 0.426 4.892 ( 8.632 8.632 2.666) 12.496 5.518 ( -1.449 -1.449 -0.714) 2.170 5.706 ( -0.270 -0.270 -0.090) 0.392 6.009 ( -9.142 -9.142 -0.119) 12.929 6.319 ( -4.822 -4.822 0.886) 6.877 6.774 ( 4.730 4.730 2.341) 7.087 7.242 ( -10.483 -10.483 -2.374) 15.014 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 5.997 2.739 2.347) 6.999 1.558 ( 2.657 2.657 1.874) 4.199 1.614 ( 5.529 3.071 -2.925) 6.968 1.998 ( -0.978 10.172 -0.623) 10.238 2.199 ( 3.085 -2.848 2.976) 5.146 2.467 ( -6.042 -3.777 -3.859) 8.103 2.784 ( 12.348 3.871 0.361) 12.946 3.232 ( 10.517 5.750 -2.918) 12.336 3.718 ( 17.689 15.041 -1.626) 23.276 4.389 ( -6.830 15.495 0.129) 16.933 4.737 ( 1.938 -2.700 0.270) 3.334 5.154 ( 14.954 -4.074 3.552) 15.900 5.506 ( 0.652 0.116 -1.101) 1.285 5.727 ( 2.413 -2.793 0.021) 3.691 5.826 ( -8.737 -8.521 -0.189) 12.205 6.184 ( -8.482 -6.715 1.397) 10.908 6.810 ( -1.322 3.638 5.015) 6.335 7.041 ( -9.821 -2.326 -6.031) 11.757 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 6.267 1.194 -2.143) 6.730 1.614 ( 2.937 1.343 1.613) 3.610 1.735 ( 6.303 3.993 -0.179) 7.463 1.946 ( -3.367 5.235 0.333) 6.233 2.218 ( -0.866 0.285 1.909) 2.116 2.340 ( -6.419 -2.005 -6.675) 9.475 3.081 ( 16.877 5.049 0.237) 17.618 3.447 ( 10.502 4.160 -1.225) 11.362 3.985 ( 8.421 11.378 -0.072) 14.155 4.213 ( -10.257 16.747 0.326) 19.641 4.812 ( 6.242 -6.129 0.043) 8.747 5.329 ( -0.515 -10.148 3.077) 10.616 5.545 ( 3.338 -0.465 0.571) 3.418 5.763 ( 5.062 -4.877 -0.477) 7.045 5.802 ( 5.118 -3.901 -0.108) 6.436 6.009 ( -9.128 -8.017 1.858) 12.290 6.727 ( -6.339 5.619 5.597) 10.153 6.861 ( -8.798 3.837 -7.984) 12.485 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 3.892 0.205 -1.486) 4.172 1.661 ( 1.257 0.267 0.730) 1.478 1.834 ( 3.434 3.477 -0.196) 4.891 1.885 ( -2.683 3.393 -0.170) 4.329 2.196 ( -0.264 1.396 -1.177) 1.845 2.235 ( -4.049 0.458 -5.052) 6.490 3.399 ( 14.590 5.607 0.271) 15.632 3.571 ( -0.557 3.449 -0.207) 3.500 4.038 ( -1.987 12.255 0.845) 12.444 4.050 ( -3.704 13.370 -0.256) 13.876 4.978 ( 10.267 -9.126 0.157) 13.738 5.187 ( -10.531 -10.818 0.727) 15.115 5.663 ( 7.935 -2.982 2.594) 8.865 5.826 ( -8.028 -5.772 1.593) 10.015 5.898 ( 4.573 -5.336 1.628) 7.213 5.918 ( 3.993 -6.366 0.652) 7.543 6.629 ( -1.598 9.381 0.287) 9.521 6.697 ( -7.392 7.538 -5.136) 11.740 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 4.254 4.254 -1.773) 6.272 1.603 ( 1.974 1.974 2.166) 3.534 1.705 ( 5.907 5.907 -0.403) 8.364 2.083 ( -2.856 -2.856 4.101) 5.757 2.194 ( 3.489 3.489 -1.456) 5.144 2.384 ( -4.602 -4.602 -5.917) 8.796 2.938 ( 11.864 11.864 0.365) 16.782 3.381 ( 9.163 9.163 -1.776) 13.080 4.015 ( 14.421 14.421 -0.827) 20.411 4.580 ( 1.476 1.476 -0.129) 2.091 4.691 ( -1.785 -1.785 0.309) 2.543 5.137 ( 3.435 3.435 4.477) 6.606 5.523 ( 1.702 1.702 -0.436) 2.447 5.664 ( -6.956 -6.956 -0.142) 9.839 5.693 ( -0.470 -0.470 -0.030) 0.665 6.024 ( -8.956 -8.956 1.508) 12.755 6.845 ( -0.164 -0.164 5.583) 5.588 6.992 ( -3.040 -3.040 -7.587) 8.721 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 4.873 2.664 -2.547) 6.110 1.641 ( 1.897 1.298 1.969) 3.026 1.820 ( 5.255 4.435 0.330) 6.884 2.000 ( -4.494 0.135 2.524) 5.156 2.235 ( 0.336 1.427 -0.974) 1.760 2.298 ( -3.746 -2.235 -6.771) 8.055 3.221 ( 16.195 9.495 0.396) 18.777 3.565 ( 8.857 7.668 -0.877) 11.748 4.232 ( 6.532 13.201 0.285) 14.731 4.476 ( -9.452 7.714 0.222) 12.202 4.690 ( 2.689 -6.361 0.174) 6.909 5.168 ( -4.219 -4.855 3.385) 7.268 5.557 ( 2.179 1.561 1.831) 3.246 5.640 ( 5.195 -7.165 -0.498) 8.864 5.725 ( 3.606 -3.560 0.259) 5.074 5.860 ( -7.457 -6.541 0.935) 9.963 6.813 ( -2.603 2.947 3.668) 5.377 6.915 ( -4.840 1.348 -6.630) 8.319 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 2.968 1.174 -0.591) 3.246 1.671 ( 0.766 0.670 1.405) 1.735 1.891 ( 2.063 2.227 -0.492) 3.076 1.928 ( -2.609 0.985 0.362) 2.813 2.227 ( -0.091 1.623 -2.964) 3.381 2.247 ( -1.812 0.785 -4.294) 4.727 3.524 ( 13.468 7.594 0.357) 15.466 3.670 ( -0.099 6.863 -0.116) 6.865 4.268 ( -0.835 11.104 0.750) 11.161 4.303 ( -6.115 9.415 0.378) 11.233 4.811 ( 8.987 -7.551 0.550) 11.751 5.006 ( -10.300 -6.698 1.514) 12.379 5.619 ( 3.912 -1.357 2.084) 4.635 5.704 ( -3.843 -6.717 2.181) 8.040 5.787 ( 3.507 -4.950 0.775) 6.116 5.806 ( 2.231 -5.283 -0.146) 5.737 6.775 ( -0.315 5.530 -0.119) 5.541 6.818 ( -4.347 4.546 -4.061) 7.487 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 3.104 3.104 -1.553) 4.657 1.664 ( 1.174 1.174 2.329) 2.860 1.892 ( 2.574 2.574 -0.623) 3.693 1.970 ( -2.524 -2.524 1.983) 4.083 2.261 ( -1.127 -1.127 -6.083) 6.289 2.261 ( 0.776 0.776 -2.055) 2.329 3.446 ( 13.150 13.150 0.464) 18.602 3.729 ( 8.385 8.385 -0.366) 11.864 4.472 ( 9.575 9.575 1.325) 13.606 4.473 ( -6.038 -6.038 -0.064) 8.539 4.567 ( -4.672 -4.672 0.094) 6.608 5.108 ( -4.986 -4.986 4.758) 8.506 5.545 ( 0.421 0.421 -0.214) 0.633 5.606 ( 1.635 1.635 1.579) 2.800 5.682 ( -0.137 -0.137 0.201) 0.279 5.761 ( -3.706 -3.706 0.044) 5.241 6.843 ( 0.442 0.442 1.723) 1.833 6.912 ( -1.453 -1.453 -5.090) 5.489 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.559 1.304 0.744) 2.165 1.684 ( 0.622 0.659 2.212) 2.390 1.916 ( 0.291 0.373 -1.910) 1.967 1.927 ( -1.379 -0.752 -0.598) 1.681 2.254 ( 0.429 1.166 -4.012) 4.200 2.266 ( -0.394 1.035 -2.848) 3.056 3.702 ( 11.889 10.525 0.429) 15.884 3.834 ( 0.149 9.592 0.158) 9.594 4.358 ( -2.791 -3.261 0.085) 4.293 4.409 ( -6.371 1.319 0.359) 6.516 4.716 ( 11.234 -0.930 2.120) 11.470 4.936 ( -11.086 -1.897 3.540) 11.791 5.600 ( 2.301 -2.587 0.847) 3.564 5.614 ( -0.064 0.273 1.239) 1.270 5.710 ( 1.407 -3.060 0.613) 3.423 5.722 ( -0.225 -2.989 -0.331) 3.015 6.847 ( 0.475 2.070 -0.651) 2.222 6.873 ( -2.057 1.240 -3.144) 3.956 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.393 0.393 2.813) 2.867 1.695 ( 0.474 0.474 2.261) 2.358 1.913 ( -0.437 -0.437 -2.590) 2.663 1.914 ( -0.361 -0.361 -3.074) 3.116 2.273 ( 0.717 0.717 -3.218) 3.374 2.279 ( 0.206 0.206 -2.741) 2.757 3.915 ( 10.290 10.290 0.470) 14.559 4.002 ( 4.725 4.725 0.481) 6.700 4.257 ( -3.536 -3.536 -0.144) 5.003 4.328 ( -7.245 -7.245 -0.014) 10.246 4.769 ( 4.902 4.902 3.771) 7.892 4.871 ( -4.898 -4.898 4.405) 8.208 5.593 ( 1.046 1.046 -0.098) 1.482 5.614 ( -0.828 -0.828 0.428) 1.247 5.681 ( 0.042 0.042 0.223) 0.230 5.688 ( -0.683 -0.683 0.149) 0.977 6.869 ( 0.565 0.565 -1.388) 1.601 6.878 ( -0.331 -0.331 -2.268) 2.316 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15246 10.0 307.829 307.829 388.841 -0.000 -0.000 0.000 3/15246 20.0 57.970 57.970 59.918 -0.000 -0.000 0.000 3/15246 30.0 25.950 25.950 25.865 -0.000 -0.000 0.000 3/15246 40.0 15.597 15.597 15.287 -0.000 -0.000 0.000 3/15246 50.0 10.893 10.893 10.480 -0.000 -0.000 0.000 3/15246 60.0 8.349 8.349 7.856 -0.000 -0.000 0.000 3/15246 70.0 6.797 6.797 6.251 -0.000 -0.000 0.000 3/15246 80.0 5.761 5.761 5.185 -0.000 -0.000 0.000 3/15246 90.0 5.020 5.020 4.432 -0.000 -0.000 0.000 3/15246 100.0 4.462 4.462 3.874 -0.000 -0.000 0.000 3/15246 110.0 4.023 4.023 3.445 -0.000 -0.000 0.000 3/15246 120.0 3.669 3.669 3.103 -0.000 -0.000 0.000 3/15246 130.0 3.375 3.375 2.826 -0.000 -0.000 0.000 3/15246 140.0 3.126 3.126 2.596 -0.000 -0.000 0.000 3/15246 150.0 2.913 2.913 2.401 -0.000 -0.000 0.000 3/15246 160.0 2.729 2.729 2.235 -0.000 -0.000 0.000 3/15246 170.0 2.566 2.566 2.091 -0.000 -0.000 0.000 3/15246 180.0 2.423 2.423 1.965 -0.000 -0.000 0.000 3/15246 190.0 2.295 2.295 1.854 -0.000 -0.000 0.000 3/15246 200.0 2.180 2.180 1.754 -0.000 -0.000 0.000 3/15246 210.0 2.076 2.076 1.666 -0.000 -0.000 0.000 3/15246 220.0 1.982 1.982 1.586 -0.000 -0.000 0.000 3/15246 230.0 1.895 1.895 1.513 -0.000 -0.000 0.000 3/15246 240.0 1.817 1.817 1.447 -0.000 -0.000 0.000 3/15246 250.0 1.744 1.744 1.387 -0.000 -0.000 0.000 3/15246 260.0 1.677 1.677 1.331 -0.000 -0.000 0.000 3/15246 270.0 1.615 1.615 1.280 -0.000 -0.000 0.000 3/15246 280.0 1.558 1.558 1.233 -0.000 -0.000 0.000 3/15246 290.0 1.504 1.504 1.189 -0.000 -0.000 0.000 3/15246 300.0 1.454 1.454 1.148 -0.000 -0.000 0.000 3/15246 310.0 1.407 1.407 1.110 -0.000 -0.000 0.000 3/15246 320.0 1.364 1.364 1.075 -0.000 -0.000 0.000 3/15246 330.0 1.322 1.322 1.041 -0.000 -0.000 0.000 3/15246 340.0 1.284 1.284 1.010 -0.000 -0.000 0.000 3/15246 350.0 1.247 1.247 0.981 -0.000 -0.000 0.000 3/15246 360.0 1.213 1.213 0.953 -0.000 -0.000 0.000 3/15246 370.0 1.180 1.180 0.927 -0.000 -0.000 0.000 3/15246 380.0 1.149 1.149 0.902 -0.000 -0.000 0.000 3/15246 390.0 1.120 1.120 0.878 -0.000 -0.000 0.000 3/15246 400.0 1.092 1.092 0.856 -0.000 -0.000 0.000 3/15246 410.0 1.065 1.065 0.835 -0.000 -0.000 0.000 3/15246 420.0 1.040 1.040 0.815 -0.000 -0.000 0.000 3/15246 430.0 1.016 1.016 0.795 -0.000 -0.000 0.000 3/15246 440.0 0.993 0.993 0.777 -0.000 -0.000 0.000 3/15246 450.0 0.971 0.971 0.760 -0.000 -0.000 0.000 3/15246 460.0 0.950 0.950 0.743 -0.000 -0.000 0.000 3/15246 470.0 0.930 0.930 0.727 -0.000 -0.000 0.000 3/15246 480.0 0.910 0.910 0.712 -0.000 -0.000 0.000 3/15246 490.0 0.892 0.892 0.697 -0.000 -0.000 0.000 3/15246 500.0 0.874 0.874 0.683 -0.000 -0.000 0.000 3/15246 510.0 0.857 0.857 0.669 -0.000 -0.000 0.000 3/15246 520.0 0.840 0.840 0.656 -0.000 -0.000 0.000 3/15246 530.0 0.825 0.825 0.644 -0.000 -0.000 0.000 3/15246 540.0 0.809 0.809 0.632 -0.000 -0.000 0.000 3/15246 550.0 0.795 0.795 0.620 -0.000 -0.000 0.000 3/15246 560.0 0.781 0.781 0.609 -0.000 -0.000 0.000 3/15246 570.0 0.767 0.767 0.598 -0.000 -0.000 0.000 3/15246 580.0 0.754 0.754 0.588 -0.000 -0.000 0.000 3/15246 590.0 0.741 0.741 0.578 -0.000 -0.000 0.000 3/15246 600.0 0.729 0.729 0.568 -0.000 -0.000 0.000 3/15246 610.0 0.717 0.717 0.559 -0.000 -0.000 0.000 3/15246 620.0 0.705 0.705 0.550 -0.000 -0.000 0.000 3/15246 630.0 0.694 0.694 0.541 -0.000 -0.000 0.000 3/15246 640.0 0.683 0.683 0.533 -0.000 -0.000 0.000 3/15246 650.0 0.673 0.673 0.524 -0.000 -0.000 0.000 3/15246 660.0 0.663 0.663 0.516 -0.000 -0.000 0.000 3/15246 670.0 0.653 0.653 0.509 -0.000 -0.000 0.000 3/15246 680.0 0.643 0.643 0.501 -0.000 -0.000 0.000 3/15246 690.0 0.634 0.634 0.494 -0.000 -0.000 0.000 3/15246 700.0 0.625 0.625 0.487 -0.000 -0.000 0.000 3/15246 710.0 0.616 0.616 0.480 -0.000 -0.000 0.000 3/15246 720.0 0.607 0.607 0.473 -0.000 -0.000 0.000 3/15246 730.0 0.599 0.599 0.467 -0.000 -0.000 0.000 3/15246 740.0 0.591 0.591 0.460 -0.000 -0.000 0.000 3/15246 750.0 0.583 0.583 0.454 -0.000 -0.000 0.000 3/15246 760.0 0.576 0.576 0.448 -0.000 -0.000 0.000 3/15246 770.0 0.568 0.568 0.442 -0.000 -0.000 0.000 3/15246 780.0 0.561 0.561 0.437 -0.000 -0.000 0.000 3/15246 790.0 0.554 0.554 0.431 -0.000 -0.000 0.000 3/15246 800.0 0.547 0.547 0.426 -0.000 -0.000 0.000 3/15246 810.0 0.540 0.540 0.420 -0.000 -0.000 0.000 3/15246 820.0 0.533 0.533 0.415 -0.000 -0.000 0.000 3/15246 830.0 0.527 0.527 0.410 -0.000 -0.000 0.000 3/15246 840.0 0.521 0.521 0.405 -0.000 -0.000 0.000 3/15246 850.0 0.515 0.515 0.401 -0.000 -0.000 0.000 3/15246 860.0 0.509 0.509 0.396 -0.000 -0.000 0.000 3/15246 870.0 0.503 0.503 0.391 -0.000 -0.000 0.000 3/15246 880.0 0.497 0.497 0.387 -0.000 -0.000 0.000 3/15246 890.0 0.492 0.492 0.382 -0.000 -0.000 0.000 3/15246 900.0 0.486 0.486 0.378 -0.000 -0.000 0.000 3/15246 910.0 0.481 0.481 0.374 -0.000 -0.000 0.000 3/15246 920.0 0.476 0.476 0.370 -0.000 -0.000 0.000 3/15246 930.0 0.470 0.470 0.366 -0.000 -0.000 0.000 3/15246 940.0 0.465 0.465 0.362 -0.000 -0.000 0.000 3/15246 950.0 0.461 0.461 0.358 -0.000 -0.000 0.000 3/15246 960.0 0.456 0.456 0.355 -0.000 -0.000 0.000 3/15246 970.0 0.451 0.451 0.351 -0.000 -0.000 0.000 3/15246 980.0 0.447 0.447 0.347 -0.000 -0.000 0.000 3/15246 990.0 0.442 0.442 0.344 -0.000 -0.000 0.000 3/15246 1000.0 0.438 0.438 0.340 -0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:01:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|