----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.220126336700511 0.000000000000000 0.000000000000000 b -2.110063168350255 3.654736614762403 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): *1 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 2 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 *3 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 4 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 *5 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 6 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.220126336700511 0.000000000000000 0.000000000000000 b -2.110063168350255 3.654736614762403 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): *1 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 > 1 2 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 > 2 *3 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 > 3 4 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 > 4 *5 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 > 5 6 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.880505346802043 0.000000000000000 0.000000000000000 b -8.440252673401019 14.618946459049612 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): *1 Cd 0.16666666666667 0.08333333333333 0.49996890158974 112.411 > 1 2 Cd 0.41666666666667 0.08333333333333 0.49996890158974 112.411 > 1 3 Cd 0.66666666666667 0.08333333333333 0.49996890158974 112.411 > 1 4 Cd 0.91666666666667 0.08333333333333 0.49996890158974 112.411 > 1 5 Cd 0.16666666666667 0.33333333333333 0.49996890158974 112.411 > 1 6 Cd 0.41666666666667 0.33333333333333 0.49996890158974 112.411 > 1 7 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 > 1 8 Cd 0.91666666666667 0.33333333333333 0.49996890158974 112.411 > 1 9 Cd 0.16666666666667 0.58333333333333 0.49996890158974 112.411 > 1 10 Cd 0.41666666666667 0.58333333333333 0.49996890158974 112.411 > 1 11 Cd 0.66666666666667 0.58333333333333 0.49996890158974 112.411 > 1 12 Cd 0.91666666666667 0.58333333333333 0.49996890158974 112.411 > 1 13 Cd 0.16666666666667 0.83333333333333 0.49996890158974 112.411 > 1 14 Cd 0.41666666666667 0.83333333333333 0.49996890158974 112.411 > 1 15 Cd 0.66666666666667 0.83333333333333 0.49996890158974 112.411 > 1 16 Cd 0.91666666666667 0.83333333333333 0.49996890158974 112.411 > 1 17 Cd 0.08333333333333 0.16666666666667 0.99996890158974 112.411 > 2 18 Cd 0.33333333333333 0.16666666666667 0.99996890158974 112.411 > 2 19 Cd 0.58333333333333 0.16666666666667 0.99996890158974 112.411 > 2 20 Cd 0.83333333333333 0.16666666666667 0.99996890158974 112.411 > 2 21 Cd 0.08333333333333 0.41666666666667 0.99996890158974 112.411 > 2 22 Cd 0.33333333333333 0.41666666666667 0.99996890158974 112.411 > 2 23 Cd 0.58333333333333 0.41666666666667 0.99996890158974 112.411 > 2 24 Cd 0.83333333333333 0.41666666666667 0.99996890158974 112.411 > 2 25 Cd 0.08333333333333 0.66666666666667 0.99996890158974 112.411 > 2 26 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 > 2 27 Cd 0.58333333333333 0.66666666666667 0.99996890158974 112.411 > 2 28 Cd 0.83333333333333 0.66666666666667 0.99996890158974 112.411 > 2 29 Cd 0.08333333333333 0.91666666666667 0.99996890158974 112.411 > 2 30 Cd 0.33333333333333 0.91666666666667 0.99996890158974 112.411 > 2 31 Cd 0.58333333333333 0.91666666666667 0.99996890158974 112.411 > 2 32 Cd 0.83333333333333 0.91666666666667 0.99996890158974 112.411 > 2 *33 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 > 3 34 I 0.25000000000000 0.00000000000000 0.37683056621071 126.904 > 3 35 I 0.50000000000000 0.00000000000000 0.37683056621071 126.904 > 3 36 I 0.75000000000000 0.00000000000000 0.37683056621071 126.904 > 3 37 I 0.00000000000000 0.25000000000000 0.37683056621071 126.904 > 3 38 I 0.25000000000000 0.25000000000000 0.37683056621071 126.904 > 3 39 I 0.50000000000000 0.25000000000000 0.37683056621071 126.904 > 3 40 I 0.75000000000000 0.25000000000000 0.37683056621071 126.904 > 3 41 I 0.00000000000000 0.50000000000000 0.37683056621071 126.904 > 3 42 I 0.25000000000000 0.50000000000000 0.37683056621071 126.904 > 3 43 I 0.50000000000000 0.50000000000000 0.37683056621071 126.904 > 3 44 I 0.75000000000000 0.50000000000000 0.37683056621071 126.904 > 3 45 I 0.00000000000000 0.75000000000000 0.37683056621071 126.904 > 3 46 I 0.25000000000000 0.75000000000000 0.37683056621071 126.904 > 3 47 I 0.50000000000000 0.75000000000000 0.37683056621071 126.904 > 3 48 I 0.75000000000000 0.75000000000000 0.37683056621071 126.904 > 3 49 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 > 4 50 I 0.25000000000000 0.00000000000000 0.87683056621071 126.904 > 4 51 I 0.50000000000000 0.00000000000000 0.87683056621071 126.904 > 4 52 I 0.75000000000000 0.00000000000000 0.87683056621071 126.904 > 4 53 I 0.00000000000000 0.25000000000000 0.87683056621071 126.904 > 4 54 I 0.25000000000000 0.25000000000000 0.87683056621071 126.904 > 4 55 I 0.50000000000000 0.25000000000000 0.87683056621071 126.904 > 4 56 I 0.75000000000000 0.25000000000000 0.87683056621071 126.904 > 4 57 I 0.00000000000000 0.50000000000000 0.87683056621071 126.904 > 4 58 I 0.25000000000000 0.50000000000000 0.87683056621071 126.904 > 4 59 I 0.50000000000000 0.50000000000000 0.87683056621071 126.904 > 4 60 I 0.75000000000000 0.50000000000000 0.87683056621071 126.904 > 4 61 I 0.00000000000000 0.75000000000000 0.87683056621071 126.904 > 4 62 I 0.25000000000000 0.75000000000000 0.87683056621071 126.904 > 4 63 I 0.50000000000000 0.75000000000000 0.87683056621071 126.904 > 4 64 I 0.75000000000000 0.75000000000000 0.87683056621071 126.904 > 4 *65 I 0.08333333333333 0.16666666666667 0.62320052219954 126.904 > 5 66 I 0.33333333333333 0.16666666666667 0.62320052219954 126.904 > 5 67 I 0.58333333333333 0.16666666666667 0.62320052219954 126.904 > 5 68 I 0.83333333333333 0.16666666666667 0.62320052219954 126.904 > 5 69 I 0.08333333333333 0.41666666666667 0.62320052219954 126.904 > 5 70 I 0.33333333333333 0.41666666666667 0.62320052219954 126.904 > 5 71 I 0.58333333333333 0.41666666666667 0.62320052219954 126.904 > 5 72 I 0.83333333333333 0.41666666666667 0.62320052219954 126.904 > 5 73 I 0.08333333333333 0.66666666666667 0.62320052219954 126.904 > 5 74 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 > 5 75 I 0.58333333333333 0.66666666666667 0.62320052219954 126.904 > 5 76 I 0.83333333333333 0.66666666666667 0.62320052219954 126.904 > 5 77 I 0.08333333333333 0.91666666666667 0.62320052219954 126.904 > 5 78 I 0.33333333333333 0.91666666666667 0.62320052219954 126.904 > 5 79 I 0.58333333333333 0.91666666666667 0.62320052219954 126.904 > 5 80 I 0.83333333333333 0.91666666666667 0.62320052219954 126.904 > 5 81 I 0.16666666666667 0.08333333333333 0.12320052219954 126.904 > 6 82 I 0.41666666666667 0.08333333333333 0.12320052219954 126.904 > 6 83 I 0.66666666666667 0.08333333333333 0.12320052219954 126.904 > 6 84 I 0.91666666666667 0.08333333333333 0.12320052219954 126.904 > 6 85 I 0.16666666666667 0.33333333333333 0.12320052219954 126.904 > 6 86 I 0.41666666666667 0.33333333333333 0.12320052219954 126.904 > 6 87 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 > 6 88 I 0.91666666666667 0.33333333333333 0.12320052219954 126.904 > 6 89 I 0.16666666666667 0.58333333333333 0.12320052219954 126.904 > 6 90 I 0.41666666666667 0.58333333333333 0.12320052219954 126.904 > 6 91 I 0.66666666666667 0.58333333333333 0.12320052219954 126.904 > 6 92 I 0.91666666666667 0.58333333333333 0.12320052219954 126.904 > 6 93 I 0.16666666666667 0.83333333333333 0.12320052219954 126.904 > 6 94 I 0.41666666666667 0.83333333333333 0.12320052219954 126.904 > 6 95 I 0.66666666666667 0.83333333333333 0.12320052219954 126.904 > 6 96 I 0.91666666666667 0.83333333333333 0.12320052219954 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0008922 0.0000000 0.0000000 0.0000000 6.0008922 0.0000000 0.0000000 0.0000000 5.0308767 -------------------------- Born effective charges -------------------------- 1 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 2 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 3 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 4 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 5 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 6 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 267 Number of blocks in projector: 222 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (267, 261), data: False |-- (57, 54), data: True |-- (90, 90), data: True |-- (120, 117), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.241 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.269 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 2988/2988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 267 Number of blocks in projector: 222 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (267, 261), data: False |-- (57, 54), data: True |-- (90, 90), data: True |-- (120, 117), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:55:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:55:08]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.220126336700511 0.000000000000000 0.000000000000000 b -2.110063168350255 3.654736614762403 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): 1 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 2 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 3 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 4 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 5 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 6 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.880505346802043 0.000000000000000 0.000000000000000 b -8.440252673401019 14.618946459049612 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.08333333333333 0.49996890158974 112.411 > 1 2 Cd 0.41666666666667 0.08333333333333 0.49996890158974 112.411 > 1 3 Cd 0.66666666666667 0.08333333333333 0.49996890158974 112.411 > 1 4 Cd 0.91666666666667 0.08333333333333 0.49996890158974 112.411 > 1 5 Cd 0.16666666666667 0.33333333333333 0.49996890158974 112.411 > 1 6 Cd 0.41666666666667 0.33333333333333 0.49996890158974 112.411 > 1 7 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 > 1 8 Cd 0.91666666666667 0.33333333333333 0.49996890158974 112.411 > 1 9 Cd 0.16666666666667 0.58333333333333 0.49996890158974 112.411 > 1 10 Cd 0.41666666666667 0.58333333333333 0.49996890158974 112.411 > 1 11 Cd 0.66666666666667 0.58333333333333 0.49996890158974 112.411 > 1 12 Cd 0.91666666666667 0.58333333333333 0.49996890158974 112.411 > 1 13 Cd 0.16666666666667 0.83333333333333 0.49996890158974 112.411 > 1 14 Cd 0.41666666666667 0.83333333333333 0.49996890158974 112.411 > 1 15 Cd 0.66666666666667 0.83333333333333 0.49996890158974 112.411 > 1 16 Cd 0.91666666666667 0.83333333333333 0.49996890158974 112.411 > 1 17 Cd 0.08333333333333 0.16666666666667 0.99996890158974 112.411 > 17 18 Cd 0.33333333333333 0.16666666666667 0.99996890158974 112.411 > 17 19 Cd 0.58333333333333 0.16666666666667 0.99996890158974 112.411 > 17 20 Cd 0.83333333333333 0.16666666666667 0.99996890158974 112.411 > 17 21 Cd 0.08333333333333 0.41666666666667 0.99996890158974 112.411 > 17 22 Cd 0.33333333333333 0.41666666666667 0.99996890158974 112.411 > 17 23 Cd 0.58333333333333 0.41666666666667 0.99996890158974 112.411 > 17 24 Cd 0.83333333333333 0.41666666666667 0.99996890158974 112.411 > 17 25 Cd 0.08333333333333 0.66666666666667 0.99996890158974 112.411 > 17 26 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 > 17 27 Cd 0.58333333333333 0.66666666666667 0.99996890158974 112.411 > 17 28 Cd 0.83333333333333 0.66666666666667 0.99996890158974 112.411 > 17 29 Cd 0.08333333333333 0.91666666666667 0.99996890158974 112.411 > 17 30 Cd 0.33333333333333 0.91666666666667 0.99996890158974 112.411 > 17 31 Cd 0.58333333333333 0.91666666666667 0.99996890158974 112.411 > 17 32 Cd 0.83333333333333 0.91666666666667 0.99996890158974 112.411 > 17 33 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 > 33 34 I 0.25000000000000 0.00000000000000 0.37683056621071 126.904 > 33 35 I 0.50000000000000 0.00000000000000 0.37683056621071 126.904 > 33 36 I 0.75000000000000 0.00000000000000 0.37683056621071 126.904 > 33 37 I 0.00000000000000 0.25000000000000 0.37683056621071 126.904 > 33 38 I 0.25000000000000 0.25000000000000 0.37683056621071 126.904 > 33 39 I 0.50000000000000 0.25000000000000 0.37683056621071 126.904 > 33 40 I 0.75000000000000 0.25000000000000 0.37683056621071 126.904 > 33 41 I 0.00000000000000 0.50000000000000 0.37683056621071 126.904 > 33 42 I 0.25000000000000 0.50000000000000 0.37683056621071 126.904 > 33 43 I 0.50000000000000 0.50000000000000 0.37683056621071 126.904 > 33 44 I 0.75000000000000 0.50000000000000 0.37683056621071 126.904 > 33 45 I 0.00000000000000 0.75000000000000 0.37683056621071 126.904 > 33 46 I 0.25000000000000 0.75000000000000 0.37683056621071 126.904 > 33 47 I 0.50000000000000 0.75000000000000 0.37683056621071 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.37683056621071 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.87683056621071 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.87683056621071 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.87683056621071 126.904 > 49 53 I 0.00000000000000 0.25000000000000 0.87683056621071 126.904 > 49 54 I 0.25000000000000 0.25000000000000 0.87683056621071 126.904 > 49 55 I 0.50000000000000 0.25000000000000 0.87683056621071 126.904 > 49 56 I 0.75000000000000 0.25000000000000 0.87683056621071 126.904 > 49 57 I 0.00000000000000 0.50000000000000 0.87683056621071 126.904 > 49 58 I 0.25000000000000 0.50000000000000 0.87683056621071 126.904 > 49 59 I 0.50000000000000 0.50000000000000 0.87683056621071 126.904 > 49 60 I 0.75000000000000 0.50000000000000 0.87683056621071 126.904 > 49 61 I 0.00000000000000 0.75000000000000 0.87683056621071 126.904 > 49 62 I 0.25000000000000 0.75000000000000 0.87683056621071 126.904 > 49 63 I 0.50000000000000 0.75000000000000 0.87683056621071 126.904 > 49 64 I 0.75000000000000 0.75000000000000 0.87683056621071 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.62320052219954 126.904 > 65 66 I 0.33333333333333 0.16666666666667 0.62320052219954 126.904 > 65 67 I 0.58333333333333 0.16666666666667 0.62320052219954 126.904 > 65 68 I 0.83333333333333 0.16666666666667 0.62320052219954 126.904 > 65 69 I 0.08333333333333 0.41666666666667 0.62320052219954 126.904 > 65 70 I 0.33333333333333 0.41666666666667 0.62320052219954 126.904 > 65 71 I 0.58333333333333 0.41666666666667 0.62320052219954 126.904 > 65 72 I 0.83333333333333 0.41666666666667 0.62320052219954 126.904 > 65 73 I 0.08333333333333 0.66666666666667 0.62320052219954 126.904 > 65 74 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 > 65 75 I 0.58333333333333 0.66666666666667 0.62320052219954 126.904 > 65 76 I 0.83333333333333 0.66666666666667 0.62320052219954 126.904 > 65 77 I 0.08333333333333 0.91666666666667 0.62320052219954 126.904 > 65 78 I 0.33333333333333 0.91666666666667 0.62320052219954 126.904 > 65 79 I 0.58333333333333 0.91666666666667 0.62320052219954 126.904 > 65 80 I 0.83333333333333 0.91666666666667 0.62320052219954 126.904 > 65 81 I 0.16666666666667 0.08333333333333 0.12320052219954 126.904 > 81 82 I 0.41666666666667 0.08333333333333 0.12320052219954 126.904 > 81 83 I 0.66666666666667 0.08333333333333 0.12320052219954 126.904 > 81 84 I 0.91666666666667 0.08333333333333 0.12320052219954 126.904 > 81 85 I 0.16666666666667 0.33333333333333 0.12320052219954 126.904 > 81 86 I 0.41666666666667 0.33333333333333 0.12320052219954 126.904 > 81 87 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 > 81 88 I 0.91666666666667 0.33333333333333 0.12320052219954 126.904 > 81 89 I 0.16666666666667 0.58333333333333 0.12320052219954 126.904 > 81 90 I 0.41666666666667 0.58333333333333 0.12320052219954 126.904 > 81 91 I 0.66666666666667 0.58333333333333 0.12320052219954 126.904 > 81 92 I 0.91666666666667 0.58333333333333 0.12320052219954 126.904 > 81 93 I 0.16666666666667 0.83333333333333 0.12320052219954 126.904 > 81 94 I 0.41666666666667 0.83333333333333 0.12320052219954 126.904 > 81 95 I 0.66666666666667 0.83333333333333 0.12320052219954 126.904 > 81 96 I 0.91666666666667 0.83333333333333 0.12320052219954 126.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0008922 0.0000000 0.0000000 0.0000000 6.0008922 0.0000000 0.0000000 0.0000000 5.0308767 -------------------------- Born effective charges -------------------------- 1 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 2 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 3 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 4 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 5 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 6 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 ---------------------------------------------------------------------------- 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[ 33, 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[ 65, 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:55:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:55:14]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.220126336700511 0.000000000000000 0.000000000000000 b -2.110063168350255 3.654736614762403 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): 1 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 2 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 3 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 4 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 5 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 6 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.880505346802043 0.000000000000000 0.000000000000000 b -8.440252673401019 14.618946459049612 0.000000000000000 c 0.000000000000000 0.000000000000000 13.848235190000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.08333333333333 0.49996890158974 112.411 > 1 2 Cd 0.41666666666667 0.08333333333333 0.49996890158974 112.411 > 1 3 Cd 0.66666666666667 0.08333333333333 0.49996890158974 112.411 > 1 4 Cd 0.91666666666667 0.08333333333333 0.49996890158974 112.411 > 1 5 Cd 0.16666666666667 0.33333333333333 0.49996890158974 112.411 > 1 6 Cd 0.41666666666667 0.33333333333333 0.49996890158974 112.411 > 1 7 Cd 0.66666666666667 0.33333333333333 0.49996890158974 112.411 > 1 8 Cd 0.91666666666667 0.33333333333333 0.49996890158974 112.411 > 1 9 Cd 0.16666666666667 0.58333333333333 0.49996890158974 112.411 > 1 10 Cd 0.41666666666667 0.58333333333333 0.49996890158974 112.411 > 1 11 Cd 0.66666666666667 0.58333333333333 0.49996890158974 112.411 > 1 12 Cd 0.91666666666667 0.58333333333333 0.49996890158974 112.411 > 1 13 Cd 0.16666666666667 0.83333333333333 0.49996890158974 112.411 > 1 14 Cd 0.41666666666667 0.83333333333333 0.49996890158974 112.411 > 1 15 Cd 0.66666666666667 0.83333333333333 0.49996890158974 112.411 > 1 16 Cd 0.91666666666667 0.83333333333333 0.49996890158974 112.411 > 1 17 Cd 0.08333333333333 0.16666666666667 0.99996890158974 112.411 > 17 18 Cd 0.33333333333333 0.16666666666667 0.99996890158974 112.411 > 17 19 Cd 0.58333333333333 0.16666666666667 0.99996890158974 112.411 > 17 20 Cd 0.83333333333333 0.16666666666667 0.99996890158974 112.411 > 17 21 Cd 0.08333333333333 0.41666666666667 0.99996890158974 112.411 > 17 22 Cd 0.33333333333333 0.41666666666667 0.99996890158974 112.411 > 17 23 Cd 0.58333333333333 0.41666666666667 0.99996890158974 112.411 > 17 24 Cd 0.83333333333333 0.41666666666667 0.99996890158974 112.411 > 17 25 Cd 0.08333333333333 0.66666666666667 0.99996890158974 112.411 > 17 26 Cd 0.33333333333333 0.66666666666667 0.99996890158974 112.411 > 17 27 Cd 0.58333333333333 0.66666666666667 0.99996890158974 112.411 > 17 28 Cd 0.83333333333333 0.66666666666667 0.99996890158974 112.411 > 17 29 Cd 0.08333333333333 0.91666666666667 0.99996890158974 112.411 > 17 30 Cd 0.33333333333333 0.91666666666667 0.99996890158974 112.411 > 17 31 Cd 0.58333333333333 0.91666666666667 0.99996890158974 112.411 > 17 32 Cd 0.83333333333333 0.91666666666667 0.99996890158974 112.411 > 17 33 I 0.00000000000000 0.00000000000000 0.37683056621071 126.904 > 33 34 I 0.25000000000000 0.00000000000000 0.37683056621071 126.904 > 33 35 I 0.50000000000000 0.00000000000000 0.37683056621071 126.904 > 33 36 I 0.75000000000000 0.00000000000000 0.37683056621071 126.904 > 33 37 I 0.00000000000000 0.25000000000000 0.37683056621071 126.904 > 33 38 I 0.25000000000000 0.25000000000000 0.37683056621071 126.904 > 33 39 I 0.50000000000000 0.25000000000000 0.37683056621071 126.904 > 33 40 I 0.75000000000000 0.25000000000000 0.37683056621071 126.904 > 33 41 I 0.00000000000000 0.50000000000000 0.37683056621071 126.904 > 33 42 I 0.25000000000000 0.50000000000000 0.37683056621071 126.904 > 33 43 I 0.50000000000000 0.50000000000000 0.37683056621071 126.904 > 33 44 I 0.75000000000000 0.50000000000000 0.37683056621071 126.904 > 33 45 I 0.00000000000000 0.75000000000000 0.37683056621071 126.904 > 33 46 I 0.25000000000000 0.75000000000000 0.37683056621071 126.904 > 33 47 I 0.50000000000000 0.75000000000000 0.37683056621071 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.37683056621071 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.87683056621071 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.87683056621071 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.87683056621071 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.87683056621071 126.904 > 49 53 I 0.00000000000000 0.25000000000000 0.87683056621071 126.904 > 49 54 I 0.25000000000000 0.25000000000000 0.87683056621071 126.904 > 49 55 I 0.50000000000000 0.25000000000000 0.87683056621071 126.904 > 49 56 I 0.75000000000000 0.25000000000000 0.87683056621071 126.904 > 49 57 I 0.00000000000000 0.50000000000000 0.87683056621071 126.904 > 49 58 I 0.25000000000000 0.50000000000000 0.87683056621071 126.904 > 49 59 I 0.50000000000000 0.50000000000000 0.87683056621071 126.904 > 49 60 I 0.75000000000000 0.50000000000000 0.87683056621071 126.904 > 49 61 I 0.00000000000000 0.75000000000000 0.87683056621071 126.904 > 49 62 I 0.25000000000000 0.75000000000000 0.87683056621071 126.904 > 49 63 I 0.50000000000000 0.75000000000000 0.87683056621071 126.904 > 49 64 I 0.75000000000000 0.75000000000000 0.87683056621071 126.904 > 49 65 I 0.08333333333333 0.16666666666667 0.62320052219954 126.904 > 65 66 I 0.33333333333333 0.16666666666667 0.62320052219954 126.904 > 65 67 I 0.58333333333333 0.16666666666667 0.62320052219954 126.904 > 65 68 I 0.83333333333333 0.16666666666667 0.62320052219954 126.904 > 65 69 I 0.08333333333333 0.41666666666667 0.62320052219954 126.904 > 65 70 I 0.33333333333333 0.41666666666667 0.62320052219954 126.904 > 65 71 I 0.58333333333333 0.41666666666667 0.62320052219954 126.904 > 65 72 I 0.83333333333333 0.41666666666667 0.62320052219954 126.904 > 65 73 I 0.08333333333333 0.66666666666667 0.62320052219954 126.904 > 65 74 I 0.33333333333333 0.66666666666667 0.62320052219954 126.904 > 65 75 I 0.58333333333333 0.66666666666667 0.62320052219954 126.904 > 65 76 I 0.83333333333333 0.66666666666667 0.62320052219954 126.904 > 65 77 I 0.08333333333333 0.91666666666667 0.62320052219954 126.904 > 65 78 I 0.33333333333333 0.91666666666667 0.62320052219954 126.904 > 65 79 I 0.58333333333333 0.91666666666667 0.62320052219954 126.904 > 65 80 I 0.83333333333333 0.91666666666667 0.62320052219954 126.904 > 65 81 I 0.16666666666667 0.08333333333333 0.12320052219954 126.904 > 81 82 I 0.41666666666667 0.08333333333333 0.12320052219954 126.904 > 81 83 I 0.66666666666667 0.08333333333333 0.12320052219954 126.904 > 81 84 I 0.91666666666667 0.08333333333333 0.12320052219954 126.904 > 81 85 I 0.16666666666667 0.33333333333333 0.12320052219954 126.904 > 81 86 I 0.41666666666667 0.33333333333333 0.12320052219954 126.904 > 81 87 I 0.66666666666667 0.33333333333333 0.12320052219954 126.904 > 81 88 I 0.91666666666667 0.33333333333333 0.12320052219954 126.904 > 81 89 I 0.16666666666667 0.58333333333333 0.12320052219954 126.904 > 81 90 I 0.41666666666667 0.58333333333333 0.12320052219954 126.904 > 81 91 I 0.66666666666667 0.58333333333333 0.12320052219954 126.904 > 81 92 I 0.91666666666667 0.58333333333333 0.12320052219954 126.904 > 81 93 I 0.16666666666667 0.83333333333333 0.12320052219954 126.904 > 81 94 I 0.41666666666667 0.83333333333333 0.12320052219954 126.904 > 81 95 I 0.66666666666667 0.83333333333333 0.12320052219954 126.904 > 81 96 I 0.91666666666667 0.83333333333333 0.12320052219954 126.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0008922 0.0000000 0.0000000 0.0000000 6.0008922 0.0000000 0.0000000 0.0000000 5.0308767 -------------------------- Born effective charges -------------------------- 1 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 2 Cd 3.0222611 0.0000000 0.0000000 0.0000000 3.0222611 0.0000000 0.0000000 0.0000000 1.7152759 3 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 4 I -1.4993110 -0.0000000 0.0000000 0.0000000 -1.4993110 0.0000000 0.0000000 0.0000000 -0.8825081 5 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 6 I -1.5229501 -0.0000000 0.0000000 -0.0000000 -1.5229501 0.0000000 0.0000000 0.0000000 -0.8327678 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (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 ... [ 14 14 4 ] 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: 0.69, Number of G-points: 277, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 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 0.413 ( 0.000 -0.000 0.000) 0.000 0.413 ( 0.000 0.000 0.000) 0.000 0.653 ( -0.000 0.000 0.000) 0.000 1.542 ( 0.000 -0.000 -0.000) 0.000 1.542 ( 0.000 0.000 -0.000) 0.000 1.542 ( 0.000 -0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 -0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 3.129 ( -0.000 -0.000 -0.000) 0.000 3.205 ( 0.000 0.000 -0.000) 0.000 4.049 ( -0.000 0.000 0.000) 0.000 4.418 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.102 ( 7.391 4.267 0.000) 8.534 0.287 ( 12.366 7.139 0.000) 14.278 0.500 ( 6.806 3.929 0.000) 7.859 0.527 ( 22.713 13.114 0.000) 26.227 0.619 ( -1.920 -1.108 0.000) 2.217 0.654 ( 16.697 9.640 0.000) 19.280 1.549 ( 0.746 0.431 0.000) 0.861 1.561 ( 1.403 0.810 0.000) 1.620 1.673 ( 10.812 6.242 0.000) 12.484 1.705 ( 12.761 7.368 0.000) 14.735 2.591 ( 1.183 0.683 0.000) 1.366 2.626 ( 1.131 0.653 0.000) 1.306 2.771 ( 11.304 6.527 0.000) 13.053 3.143 ( 1.945 1.123 0.000) 2.246 3.182 ( -1.987 -1.147 0.000) 2.295 3.851 ( 0.774 0.447 0.000) 0.893 3.975 ( -6.384 -3.686 0.000) 7.372 4.310 ( -9.028 -5.213 0.000) 10.425 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 9.677 5.587 0.000) 11.174 0.551 ( 10.962 6.329 0.000) 12.658 0.598 ( 0.479 0.277 0.000) 0.554 0.681 ( 8.618 4.976 0.000) 9.952 1.013 ( 19.907 11.494 0.000) 22.987 1.046 ( 16.941 9.781 0.000) 19.562 1.567 ( 0.651 0.376 0.000) 0.752 1.598 ( 1.615 0.932 0.000) 1.865 1.975 ( 14.800 8.545 0.000) 17.090 2.042 ( 15.864 9.159 0.000) 18.318 2.632 ( 2.396 1.383 0.000) 2.767 2.665 ( 2.245 1.296 0.000) 2.592 2.956 ( 3.417 1.973 0.000) 3.946 3.124 ( -2.942 -1.699 0.000) 3.397 3.280 ( 9.720 5.612 0.000) 11.223 3.782 ( -9.645 -5.568 0.000) 11.137 3.829 ( -5.423 -3.131 0.000) 6.262 4.077 ( -8.296 -4.790 0.000) 9.579 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 9.215 5.321 0.000) 10.641 0.643 ( 3.573 2.063 0.000) 4.126 0.777 ( 9.029 5.213 0.000) 10.426 0.870 ( 7.898 4.560 0.000) 9.120 1.381 ( 13.172 7.605 0.000) 15.210 1.427 ( 15.894 9.176 0.000) 18.353 1.572 ( -0.275 -0.159 0.000) 0.317 1.627 ( 0.840 0.485 0.000) 0.970 2.294 ( 12.440 7.182 0.000) 14.364 2.381 ( 13.531 7.812 0.000) 15.625 2.697 ( 3.226 1.863 0.000) 3.725 2.725 ( 3.018 1.743 0.000) 3.485 2.989 ( 0.748 0.432 0.000) 0.864 3.058 ( -2.680 -1.548 0.000) 3.095 3.380 ( -5.318 -3.071 0.000) 6.141 3.557 ( -15.379 -8.879 0.000) 17.758 3.668 ( 3.392 1.958 0.000) 3.917 4.017 ( 0.433 0.250 0.000) 0.500 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 6.730 3.886 0.000) 7.771 0.776 ( 8.063 4.655 0.000) 9.310 0.958 ( 6.980 4.030 0.000) 8.060 1.030 ( 6.129 3.538 0.000) 7.077 1.556 ( -1.137 -0.657 0.000) 1.313 1.629 ( 8.931 5.156 0.000) 10.312 1.635 ( -0.096 -0.055 0.000) 0.111 1.729 ( 10.721 6.190 0.000) 12.379 2.487 ( 3.456 1.995 0.000) 3.991 2.613 ( 5.451 3.147 0.000) 6.294 2.771 ( 3.194 1.844 0.000) 3.688 2.795 ( 3.074 1.775 0.000) 3.549 2.999 ( -0.601 -0.347 0.000) 0.694 3.021 ( 0.723 0.418 0.000) 0.835 3.210 ( -6.321 -3.649 0.000) 7.299 3.255 ( -8.834 -5.101 0.000) 10.201 3.794 ( 5.276 3.046 0.000) 6.092 4.032 ( 0.544 0.314 0.000) 0.628 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 7.472 4.314 0.000) 8.627 0.965 ( 8.034 4.639 0.000) 9.277 1.093 ( 4.932 2.847 0.000) 5.695 1.144 ( 3.976 2.295 0.000) 4.591 1.526 ( -1.394 -0.805 0.000) 1.610 1.626 ( -0.544 -0.314 0.000) 0.629 1.792 ( 5.683 3.281 0.000) 6.562 1.911 ( 5.510 3.181 0.000) 6.362 2.435 ( -6.647 -3.838 0.000) 7.676 2.561 ( -8.460 -4.884 0.000) 9.769 2.835 ( 2.387 1.378 0.000) 2.756 2.858 ( 2.393 1.381 0.000) 2.763 3.027 ( 3.151 1.819 0.000) 3.638 3.072 ( 3.054 1.763 0.000) 3.527 3.146 ( 1.004 0.580 0.000) 1.159 3.198 ( 1.311 0.757 0.000) 1.513 3.883 ( 2.696 1.556 0.000) 3.113 4.036 ( -0.246 -0.142 0.000) 0.285 ======================= Grid point 6 (7/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 6.814 3.934 0.000) 7.868 1.113 ( 4.494 2.594 0.000) 5.189 1.179 ( 2.695 1.556 0.000) 3.112 1.210 ( 1.877 1.084 0.000) 2.167 1.497 ( -1.005 -0.580 0.000) 1.160 1.615 ( -0.411 -0.237 0.000) 0.475 1.898 ( 3.994 2.306 0.000) 4.612 1.990 ( 1.830 1.057 0.000) 2.113 2.269 ( -6.682 -3.858 0.000) 7.715 2.354 ( -8.185 -4.726 0.000) 9.451 2.876 ( 1.229 0.710 0.000) 1.419 2.900 ( 1.269 0.733 0.000) 1.466 3.095 ( 2.524 1.457 0.000) 2.915 3.131 ( 1.802 1.040 0.000) 2.081 3.201 ( 2.665 1.539 0.000) 3.077 3.243 ( 1.933 1.116 0.000) 2.232 3.924 ( 1.106 0.638 0.000) 1.277 4.024 ( -0.626 -0.362 0.000) 0.723 ======================= Grid point 7 (8/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.182 ( -0.000 -0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/72) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 5.345 9.258 0.000) 10.690 0.507 ( 7.469 12.937 0.000) 14.938 0.592 ( -0.362 -0.627 0.000) 0.724 0.642 ( 5.605 9.709 0.000) 11.210 0.879 ( 11.636 20.154 0.000) 23.272 0.931 ( 9.543 16.529 0.000) 19.085 1.614 ( 2.384 4.129 0.000) 4.768 1.620 ( 2.297 3.978 0.000) 4.593 1.853 ( 6.602 11.435 0.000) 13.203 1.892 ( 7.053 12.215 0.000) 14.105 2.626 ( 1.680 2.911 0.000) 3.361 2.660 ( 1.712 2.966 0.000) 3.425 2.926 ( 3.450 5.975 0.000) 6.899 3.141 ( -1.619 -2.805 0.000) 3.239 3.225 ( 4.956 8.584 0.000) 9.912 3.838 ( -5.577 -9.660 0.000) 11.154 3.872 ( 0.580 1.005 0.000) 1.160 4.117 ( -7.766 -13.451 0.000) 15.532 ======================= Grid point 17 (10/72) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 7.436 8.059 0.000) 10.965 0.603 ( 2.171 0.767 0.000) 2.303 0.757 ( 5.991 13.304 0.000) 14.590 0.843 ( 5.583 10.828 0.000) 12.182 1.248 ( 11.633 10.988 0.000) 16.002 1.267 ( 14.011 12.778 0.000) 18.963 1.668 ( -3.469 8.616 0.000) 9.288 1.689 ( -1.388 7.627 0.000) 7.753 2.095 ( 12.606 3.122 0.000) 12.987 2.152 ( 14.128 1.950 0.000) 14.262 2.708 ( 2.636 6.392 0.000) 6.914 2.741 ( 2.143 6.553 0.000) 6.895 2.981 ( 0.770 0.666 0.000) 1.018 3.081 ( -2.192 -2.516 0.000) 3.337 3.422 ( 3.240 7.884 0.000) 8.524 3.633 ( -3.896 -9.029 0.000) 9.833 3.756 ( -15.553 -5.768 0.000) 16.588 3.948 ( 4.023 -6.469 0.000) 7.618 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 6.325 5.797 0.000) 8.579 0.687 ( 6.396 3.048 0.000) 7.085 0.965 ( 3.307 13.076 0.000) 13.487 1.028 ( 3.444 11.046 0.000) 11.571 1.516 ( 10.099 5.869 0.000) 11.680 1.591 ( 11.778 7.213 0.000) 13.811 1.672 ( -5.794 9.466 0.000) 11.099 1.717 ( -4.157 8.184 0.000) 9.179 2.304 ( 12.024 -4.793 0.000) 12.944 2.372 ( 13.701 -6.540 0.000) 15.182 2.836 ( 2.629 10.008 0.000) 10.348 2.851 ( 1.069 9.670 0.000) 9.728 2.997 ( 0.765 0.448 0.000) 0.886 3.026 ( -1.569 -1.520 0.000) 2.185 3.310 ( -9.968 -3.753 0.000) 10.651 3.419 ( -15.477 -5.370 0.000) 16.382 3.696 ( 8.113 0.776 0.000) 8.150 3.973 ( 3.914 -4.206 0.000) 5.746 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 6.446 4.210 0.000) 7.699 0.865 ( 8.531 4.576 0.000) 9.680 1.124 ( 0.909 12.142 0.000) 12.176 1.170 ( 0.902 10.319 0.000) 10.358 1.637 ( -6.510 7.739 0.000) 10.113 1.678 ( 0.741 3.124 0.000) 3.211 1.741 ( 1.615 7.040 0.000) 7.222 1.826 ( 8.077 3.834 0.000) 8.941 2.378 ( 4.352 -9.244 0.000) 10.217 2.462 ( 6.406 -11.287 0.000) 12.978 2.927 ( -3.175 8.041 0.000) 8.645 2.952 ( -3.456 7.337 0.000) 8.110 3.006 ( 2.472 3.355 0.000) 4.168 3.044 ( 2.722 2.498 0.000) 3.695 3.160 ( -4.383 -1.491 0.000) 4.629 3.200 ( -4.052 -1.327 0.000) 4.264 3.813 ( 5.664 -0.960 0.000) 5.745 3.989 ( 2.947 -4.446 0.000) 5.334 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 7.393 4.116 0.000) 8.462 1.038 ( 6.933 3.012 0.000) 7.558 1.233 ( -1.237 10.636 0.000) 10.708 1.260 ( -1.423 8.994 0.000) 9.105 1.601 ( -6.130 7.346 0.000) 9.568 1.671 ( -3.322 3.729 0.000) 4.994 1.859 ( 4.039 4.189 0.000) 5.819 1.953 ( 4.104 1.543 0.000) 4.384 2.293 ( -2.759 -8.264 0.000) 8.712 2.371 ( -2.947 -10.710 0.000) 11.108 2.934 ( -3.002 5.158 0.000) 5.968 2.935 ( -1.987 3.851 0.000) 4.334 3.093 ( 0.502 5.307 0.000) 5.330 3.120 ( 1.669 3.484 0.000) 3.863 3.154 ( 3.547 0.014 0.000) 3.547 3.203 ( 2.779 -0.508 0.000) 2.825 3.875 ( 3.691 -2.235 0.000) 4.315 3.987 ( 2.113 -4.665 0.000) 5.121 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 5.075 2.249 0.000) 5.551 1.133 ( 1.972 -0.202 0.000) 1.983 1.288 ( -3.441 8.665 0.000) 9.323 1.300 ( -3.271 7.539 0.000) 8.218 1.579 ( -5.063 7.684 0.000) 9.202 1.656 ( -2.537 3.586 0.000) 4.393 1.956 ( 2.538 4.144 0.000) 4.859 2.005 ( 0.471 0.970 0.000) 1.078 2.175 ( -2.276 -4.816 0.000) 5.326 2.223 ( -1.895 -7.355 0.000) 7.595 2.939 ( -2.029 4.141 0.000) 4.612 2.945 ( -1.247 2.924 0.000) 3.179 3.137 ( -0.025 2.913 0.000) 2.913 3.159 ( -0.166 2.079 0.000) 2.086 3.209 ( 2.323 -0.694 0.000) 2.424 3.240 ( 2.190 -1.455 0.000) 2.630 3.901 ( 2.440 -2.851 0.000) 3.753 3.975 ( 2.060 -4.501 0.000) 4.950 ======================= Grid point 31 (15/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 5.131 8.888 0.000) 10.262 0.642 ( 1.947 3.372 0.000) 3.893 1.024 ( 7.572 13.114 0.000) 15.143 1.068 ( 6.634 11.491 0.000) 13.268 1.445 ( 5.314 9.204 0.000) 10.628 1.509 ( 6.615 11.458 0.000) 13.231 1.842 ( 4.091 7.085 0.000) 8.181 1.845 ( 4.079 7.066 0.000) 8.159 2.122 ( 0.556 0.963 0.000) 1.112 2.158 ( 0.160 0.278 0.000) 0.321 2.858 ( 4.735 8.202 0.000) 9.471 2.893 ( 4.658 8.067 0.000) 9.316 2.992 ( 0.362 0.627 0.000) 0.724 3.033 ( -1.258 -2.179 0.000) 2.516 3.419 ( -5.489 -9.507 0.000) 10.977 3.568 ( -6.971 -12.074 0.000) 13.942 3.591 ( 3.535 6.123 0.000) 7.071 3.882 ( -0.574 -0.994 0.000) 1.147 ======================= Grid point 32 (16/72) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 4.073 4.957 0.000) 6.416 0.786 ( 6.651 6.590 0.000) 9.363 1.247 ( 2.355 14.764 0.000) 14.951 1.270 ( 2.682 12.895 0.000) 13.170 1.607 ( 6.333 3.556 0.000) 7.263 1.704 ( 6.937 4.302 0.000) 8.163 1.895 ( -7.880 12.169 0.000) 14.497 1.910 ( -6.367 10.425 0.000) 12.215 2.174 ( 8.591 -7.396 0.000) 11.336 2.212 ( 10.309 -8.639 0.000) 13.450 2.997 ( -0.248 0.742 0.000) 0.783 3.004 ( 0.317 1.106 0.000) 1.151 3.006 ( 2.859 5.147 0.000) 5.888 3.035 ( 3.126 5.614 0.000) 6.426 3.251 ( -6.628 -1.578 0.000) 6.813 3.342 ( -9.835 -2.268 0.000) 10.093 3.699 ( 5.419 -0.364 0.000) 5.431 3.876 ( 2.960 -5.150 0.000) 5.940 ======================= Grid point 33 (17/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 5.948 5.279 0.000) 7.953 0.957 ( 6.675 4.833 0.000) 8.241 1.390 ( -1.830 13.728 0.000) 13.850 1.403 ( -1.834 12.830 0.000) 12.960 1.711 ( 2.635 0.689 0.000) 2.723 1.781 ( -3.317 3.557 0.000) 4.864 1.900 ( -2.676 7.998 0.000) 8.434 1.912 ( 0.665 6.020 0.000) 6.057 2.215 ( 3.142 -5.822 0.000) 6.616 2.271 ( 4.169 -6.614 0.000) 7.818 2.982 ( -1.037 0.203 0.000) 1.057 3.002 ( -1.163 0.756 0.000) 1.387 3.088 ( 2.869 -0.719 0.000) 2.957 3.117 ( 3.275 0.394 0.000) 3.298 3.194 ( -3.176 6.335 0.000) 7.087 3.233 ( -5.385 6.734 0.000) 8.622 3.768 ( 4.994 -3.337 0.000) 6.006 3.874 ( 3.685 -6.833 0.000) 7.763 ======================= Grid point 34 (18/72) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 5.725 4.167 0.000) 7.081 1.089 ( 4.129 2.291 0.000) 4.722 1.453 ( -4.073 10.003 0.000) 10.801 1.466 ( -4.610 11.384 0.000) 12.282 1.719 ( -1.312 1.059 0.000) 1.686 1.740 ( -4.600 4.315 0.000) 6.307 1.971 ( 1.915 6.841 0.000) 7.104 2.001 ( 2.821 4.098 0.000) 4.975 2.171 ( -2.523 -2.991 0.000) 3.913 2.217 ( -4.089 -3.403 0.000) 5.320 2.975 ( -0.177 0.750 0.000) 0.770 2.994 ( -0.690 0.960 0.000) 1.182 3.125 ( 3.568 -2.375 0.000) 4.287 3.161 ( 3.292 -2.678 0.000) 4.244 3.217 ( -2.228 6.155 0.000) 6.546 3.243 ( -3.033 7.297 0.000) 7.902 3.806 ( 4.155 -4.447 0.000) 6.086 3.867 ( 3.566 -7.167 0.000) 8.005 ======================= Grid point 35 (19/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.111 0.192 0.000) 0.222 1.121 ( 0.133 -0.231 0.000) 0.266 1.466 ( -4.847 8.395 0.000) 9.694 1.478 ( -5.555 9.621 0.000) 11.110 1.712 ( -0.835 1.445 0.000) 1.669 1.723 ( -2.915 5.048 0.000) 5.829 2.058 ( -3.297 5.711 0.000) 6.595 2.078 ( -3.958 6.855 0.000) 7.916 2.109 ( 1.720 -2.980 0.000) 3.441 2.113 ( 0.318 -0.551 0.000) 0.636 2.981 ( -0.310 0.537 0.000) 0.620 2.993 ( -0.531 0.919 0.000) 1.062 3.148 ( 2.150 -3.723 0.000) 4.299 3.175 ( 1.967 -3.407 0.000) 3.934 3.229 ( -2.664 4.614 0.000) 5.328 3.254 ( -3.388 5.869 0.000) 6.777 3.821 ( 2.946 -5.103 0.000) 5.893 3.860 ( 3.975 -6.885 0.000) 7.950 ======================= Grid point 47 (20/72) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.795 6.574 0.000) 7.591 0.921 ( 4.056 7.025 0.000) 8.111 1.499 ( 5.517 9.557 0.000) 11.035 1.508 ( 6.267 10.855 0.000) 12.534 1.662 ( 1.377 2.385 0.000) 2.754 1.764 ( 1.184 2.051 0.000) 2.368 2.022 ( -1.933 -3.348 0.000) 3.866 2.033 ( -2.407 -4.169 0.000) 4.814 2.126 ( 3.893 6.742 0.000) 7.785 2.135 ( 4.139 7.170 0.000) 8.279 2.992 ( -0.069 -0.120 0.000) 0.139 3.013 ( 0.040 0.070 0.000) 0.080 3.057 ( -0.223 -0.387 0.000) 0.447 3.079 ( -0.383 -0.663 0.000) 0.766 3.276 ( 1.828 3.165 0.000) 3.655 3.341 ( 1.007 1.745 0.000) 2.014 3.692 ( -0.057 -0.098 0.000) 0.113 3.788 ( -2.069 -3.583 0.000) 4.138 ======================= Grid point 48 (21/72) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 4.612 5.873 0.000) 7.468 1.050 ( 4.044 4.538 0.000) 6.078 1.600 ( -2.702 7.099 0.000) 7.596 1.635 ( -2.579 8.395 0.000) 8.782 1.706 ( 2.195 -1.053 0.000) 2.434 1.783 ( 0.290 -1.820 0.000) 1.843 1.994 ( 1.391 2.559 0.000) 2.912 2.005 ( 1.481 4.011 0.000) 4.275 2.223 ( -0.589 6.002 0.000) 6.031 2.259 ( 1.147 4.361 0.000) 4.509 2.984 ( -0.937 -0.014 0.000) 0.937 3.001 ( -0.788 -0.644 0.000) 1.018 3.044 ( 1.926 -2.994 0.000) 3.560 3.073 ( 2.322 -3.446 0.000) 4.155 3.325 ( -1.590 5.986 0.000) 6.194 3.375 ( -2.420 6.446 0.000) 6.885 3.698 ( 2.746 -3.419 0.000) 4.385 3.740 ( 2.099 -6.523 0.000) 6.852 ======================= Grid point 49 (22/72) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 3.001 3.412 0.000) 4.544 1.126 ( 0.830 1.460 0.000) 1.680 1.598 ( -3.107 4.566 0.000) 5.523 1.629 ( -3.793 4.222 0.000) 5.676 1.712 ( 0.590 -1.208 0.000) 1.344 1.758 ( -0.277 -1.517 0.000) 1.542 2.083 ( 1.920 5.686 0.000) 6.001 2.115 ( 2.499 7.442 0.000) 7.850 2.224 ( -5.721 6.937 0.000) 8.992 2.252 ( -6.466 4.951 0.000) 8.144 2.975 ( 0.329 -0.629 0.000) 0.710 2.989 ( 0.315 -1.086 0.000) 1.131 3.057 ( 3.249 -4.219 0.000) 5.325 3.078 ( 3.135 -5.278 0.000) 6.139 3.343 ( -3.219 6.298 0.000) 7.073 3.384 ( -3.840 6.685 0.000) 7.709 3.712 ( 3.670 -5.078 0.000) 6.265 3.723 ( 3.496 -7.043 0.000) 7.863 ======================= Grid point 62 (23/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 2.668 4.621 0.000) 5.336 1.125 ( 1.608 2.785 0.000) 3.216 1.662 ( 0.040 0.068 0.000) 0.079 1.681 ( -0.630 -1.091 0.000) 1.260 1.689 ( -0.450 -0.779 0.000) 0.899 1.741 ( -1.213 -2.101 0.000) 2.426 2.105 ( 4.616 7.995 0.000) 9.232 2.135 ( 4.923 8.527 0.000) 9.846 2.319 ( 1.172 2.030 0.000) 2.344 2.346 ( 1.528 2.647 0.000) 3.056 2.978 ( -0.874 -1.513 0.000) 1.748 2.978 ( -0.550 -0.953 0.000) 1.101 2.990 ( -0.952 -1.649 0.000) 1.904 3.012 ( -1.338 -2.318 0.000) 2.676 3.418 ( 2.012 3.484 0.000) 4.023 3.471 ( 1.859 3.220 0.000) 3.718 3.633 ( -2.315 -4.010 0.000) 4.630 3.644 ( -1.180 -2.044 0.000) 2.360 ======================= Grid point 63 (24/72) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.526 0.911 0.000) 1.052 1.147 ( -0.517 0.896 0.000) 1.035 1.657 ( -1.246 2.159 0.000) 2.493 1.658 ( -0.136 0.235 0.000) 0.272 1.687 ( 0.615 -1.066 0.000) 1.231 1.714 ( 1.361 -2.358 0.000) 2.722 2.214 ( -3.466 6.004 0.000) 6.933 2.260 ( -3.132 5.424 0.000) 6.264 2.311 ( -0.657 1.139 0.000) 1.315 2.346 ( -1.717 2.974 0.000) 3.434 2.959 ( 0.318 -0.550 0.000) 0.635 2.966 ( 0.541 -0.937 0.000) 1.082 2.982 ( 1.576 -2.729 0.000) 3.151 2.983 ( 1.874 -3.246 0.000) 3.748 3.457 ( -2.952 5.113 0.000) 5.904 3.498 ( -2.767 4.792 0.000) 5.534 3.593 ( 3.246 -5.623 0.000) 6.492 3.623 ( 2.351 -4.071 0.000) 4.701 ======================= Grid point 211 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 0.000 0.000 8.306) 8.306 0.158 ( 0.000 0.000 8.306) 8.306 0.245 ( 0.000 0.000 12.951) 12.951 0.382 ( 0.000 -0.000 -3.444) 3.444 0.382 ( 0.000 0.000 -3.444) 3.444 0.601 ( 0.000 0.000 -5.641) 5.641 1.542 ( 0.000 0.000 0.002) 0.002 1.542 ( 0.000 0.000 0.002) 0.002 1.542 ( 0.000 -0.000 -0.007) 0.007 1.542 ( 0.000 -0.000 -0.007) 0.007 2.583 ( 0.000 0.000 0.549) 0.549 2.583 ( -0.000 -0.000 0.549) 0.549 2.608 ( -0.000 0.000 -0.540) 0.540 2.608 ( -0.000 0.000 -0.540) 0.540 3.141 ( 0.000 0.000 1.211) 1.211 3.195 ( 0.000 0.000 -1.126) 1.126 4.416 ( 0.000 0.000 0.026) 0.026 4.418 ( 0.000 0.000 -0.024) 0.024 ======================= Grid point 212 (26/72) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 2.697 1.557 8.971) 9.496 0.327 ( 10.787 6.228 3.937) 13.063 0.474 ( 7.210 4.163 -2.718) 8.758 0.532 ( 1.796 1.037 -7.164) 7.458 0.565 ( 20.778 11.996 3.631) 24.265 0.672 ( 13.821 7.979 -0.343) 15.962 1.551 ( 0.842 0.486 0.183) 0.990 1.560 ( 1.307 0.755 -0.189) 1.521 1.682 ( 11.126 6.423 0.801) 12.872 1.703 ( 12.589 7.268 -0.233) 14.539 2.597 ( 1.176 0.679 0.542) 1.462 2.621 ( 1.139 0.658 -0.532) 1.419 2.798 ( 13.067 7.544 3.244) 15.433 3.141 ( 2.407 1.390 -7.805) 8.285 3.153 ( 1.943 1.122 1.041) 2.473 3.306 ( 21.457 12.388 -22.035) 33.157 4.223 ( -12.560 -7.252 6.679) 15.967 4.305 ( -9.381 -5.416 -0.577) 10.847 ======================= Grid point 213 (27/72) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 7.807 4.507 3.888) 9.817 0.546 ( 1.606 0.927 -5.288) 5.604 0.572 ( 10.516 6.072 2.137) 12.330 0.663 ( 8.880 5.127 -1.858) 10.421 1.026 ( 19.276 11.129 1.251) 22.293 1.052 ( 17.040 9.838 0.347) 19.680 1.572 ( 0.794 0.458 0.467) 1.029 1.593 ( 1.475 0.851 -0.471) 1.767 1.989 ( 14.907 8.606 1.352) 17.266 2.036 ( 15.681 9.053 -0.712) 18.121 2.637 ( 2.375 1.371 0.510) 2.790 2.660 ( 2.268 1.310 -0.495) 2.666 2.984 ( 2.355 1.360 3.011) 4.057 3.106 ( -2.570 -1.484 -2.009) 3.584 3.304 ( 10.291 5.941 2.933) 12.239 3.593 ( 3.604 2.081 -12.504) 13.178 3.938 ( -12.428 -7.175 5.064) 15.218 4.056 ( -9.922 -5.729 -2.059) 11.641 ======================= Grid point 214 (28/72) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 8.592 4.961 1.168) 9.990 0.616 ( 4.618 2.666 -2.657) 5.957 0.792 ( 8.837 5.102 1.470) 10.310 0.857 ( 8.039 4.641 -1.383) 9.385 1.394 ( 13.443 7.761 1.219) 15.571 1.425 ( 15.381 8.880 -0.241) 17.762 1.580 ( -0.107 -0.062 0.840) 0.849 1.619 ( 0.681 0.393 -0.834) 1.146 2.309 ( 12.562 7.253 1.599) 14.593 2.371 ( 13.337 7.700 -1.108) 15.440 2.701 ( 3.197 1.846 0.447) 3.718 2.721 ( 3.050 1.761 -0.427) 3.547 2.999 ( 0.129 0.074 1.065) 1.075 3.048 ( -2.312 -1.335 -1.035) 2.863 3.394 ( -5.937 -3.428 1.556) 7.029 3.503 ( -10.655 -6.152 -4.067) 12.958 3.739 ( 0.184 0.106 6.032) 6.036 3.969 ( 0.664 0.383 -4.943) 5.002 ======================= Grid point 215 (29/72) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 7.135 4.120 0.896) 8.288 0.761 ( 8.083 4.667 -1.459) 9.447 0.969 ( 6.842 3.950 1.110) 7.979 1.019 ( 6.238 3.602 -1.094) 7.286 1.567 ( -0.975 -0.563 1.233) 1.670 1.623 ( -0.241 -0.139 -1.202) 1.234 1.647 ( 9.056 5.229 1.803) 10.611 1.717 ( 10.340 5.970 -1.289) 12.009 2.508 ( 3.666 2.117 2.079) 4.716 2.597 ( 5.066 2.925 -1.796) 6.120 2.775 ( 3.177 1.834 0.388) 3.689 2.792 ( 3.092 1.785 -0.365) 3.589 3.001 ( -0.449 -0.259 0.197) 0.555 3.017 ( 0.444 0.257 -0.482) 0.704 3.215 ( -6.404 -3.697 0.568) 7.416 3.246 ( -8.085 -4.668 -0.862) 9.375 3.831 ( 4.455 2.572 3.764) 6.374 3.998 ( 1.196 0.690 -3.593) 3.849 ======================= Grid point 216 (30/72) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 7.637 4.409 1.666) 8.975 0.949 ( 8.026 4.634 -1.667) 9.417 1.100 ( 4.776 2.757 0.772) 5.568 1.136 ( 4.097 2.365 -0.812) 4.799 1.541 ( -1.252 -0.723 1.585) 2.146 1.612 ( -0.655 -0.378 -1.510) 1.689 1.810 ( 5.575 3.219 1.871) 6.704 1.893 ( 5.448 3.146 -1.805) 6.545 2.454 ( -6.890 -3.978 2.033) 8.212 2.544 ( -8.178 -4.722 -1.875) 9.628 2.839 ( 2.388 1.379 0.370) 2.782 2.855 ( 2.392 1.381 -0.346) 2.784 3.031 ( 3.117 1.800 0.424) 3.625 3.061 ( 2.991 1.727 -1.022) 3.602 3.158 ( 1.161 0.670 1.099) 1.734 3.193 ( 1.314 0.759 -0.554) 1.615 3.906 ( 2.247 1.297 2.370) 3.514 4.014 ( 0.173 0.100 -2.332) 2.341 ======================= Grid point 217 (31/72) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 6.502 3.754 1.458) 7.649 1.101 ( 4.863 2.808 -1.284) 5.760 1.183 ( 2.549 1.472 0.404) 2.971 1.204 ( 1.965 1.134 -0.536) 2.331 1.516 ( -0.887 -0.512 1.885) 2.146 1.598 ( -0.476 -0.275 -1.727) 1.813 1.911 ( 3.707 2.140 1.410) 4.507 1.976 ( 2.204 1.273 -1.435) 2.922 2.282 ( -7.019 -4.053 1.310) 8.210 2.342 ( -8.056 -4.651 -1.304) 9.393 2.880 ( 1.236 0.713 0.382) 1.477 2.897 ( 1.264 0.730 -0.356) 1.502 3.099 ( 2.520 1.455 0.423) 2.940 3.124 ( 2.084 1.203 -0.711) 2.510 3.210 ( 2.402 1.387 0.830) 2.895 3.239 ( 1.964 1.134 -0.489) 2.320 3.939 ( 0.846 0.488 1.546) 1.829 4.010 ( -0.378 -0.218 -1.544) 1.604 ======================= Grid point 218 (32/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 0.000 0.584) 0.584 1.149 ( 0.000 0.000 -0.330) 0.330 1.212 ( 0.000 0.000 0.211) 0.211 1.226 ( 0.000 0.000 -0.414) 0.414 1.505 ( 0.000 0.000 2.035) 2.035 1.593 ( 0.000 0.000 -1.811) 1.811 1.968 ( 0.000 0.000 0.723) 0.723 1.998 ( 0.000 0.000 -0.514) 0.514 2.189 ( -0.000 -0.000 0.860) 0.860 2.239 ( 0.000 0.000 -1.241) 1.241 2.894 ( 0.000 0.000 0.391) 0.391 2.911 ( 0.000 0.000 -0.363) 0.363 3.131 ( 0.000 0.000 0.323) 0.323 3.146 ( 0.000 0.000 -0.333) 0.333 3.240 ( 0.000 0.000 0.549) 0.549 3.262 ( 0.000 0.000 -0.437) 0.437 3.948 ( 0.000 0.000 1.210) 1.210 4.004 ( 0.000 0.000 -1.220) 1.220 ======================= Grid point 227 (33/72) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 3.847 6.664 4.958) 9.153 0.523 ( 3.948 6.839 -1.373) 8.015 0.539 ( 3.429 5.939 -2.290) 7.230 0.625 ( 5.823 10.086 -1.845) 11.791 0.897 ( 11.168 19.344 1.688) 22.400 0.937 ( 9.576 16.586 0.245) 19.153 1.614 ( 2.376 4.116 -0.017) 4.753 1.617 ( 2.336 4.046 -0.212) 4.676 1.864 ( 6.586 11.408 1.017) 13.212 1.890 ( 6.964 12.062 -0.232) 13.929 2.632 ( 1.689 2.925 0.537) 3.420 2.655 ( 1.711 2.964 -0.508) 3.460 2.962 ( 2.962 5.130 3.837) 7.058 3.121 ( -1.362 -2.359 -2.354) 3.600 3.245 ( 5.615 9.726 2.415) 11.488 3.563 ( 5.285 9.155 -16.539) 19.629 4.019 ( -6.723 -11.644 5.410) 14.493 4.109 ( -7.800 -13.510 -0.898) 15.625 ======================= Grid point 228 (34/72) ======================= q-point: ( 0.14 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 6.789 7.053 1.605) 9.921 0.568 ( 3.046 1.868 -3.456) 4.971 0.770 ( 5.920 12.922 1.399) 14.283 0.831 ( 5.614 11.173 -1.236) 12.565 1.259 ( 11.865 11.215 0.916) 16.352 1.271 ( 13.529 12.333 0.273) 18.309 1.670 ( -3.112 8.436 0.270) 8.996 1.685 ( -1.648 7.736 -0.381) 7.919 2.106 ( 12.771 2.889 1.119) 13.141 2.146 ( 13.876 2.057 -0.648) 14.043 2.713 ( 2.567 6.416 0.529) 6.931 2.736 ( 2.220 6.533 -0.479) 6.916 2.997 ( 0.177 0.094 1.699) 1.711 3.068 ( -1.931 -2.195 -1.352) 3.220 3.446 ( 2.332 7.200 2.580) 7.996 3.593 ( -4.203 -3.440 -3.905) 6.690 3.782 ( -10.919 -8.133 2.515) 13.845 3.910 ( 2.095 -7.301 -3.668) 8.435 ======================= Grid point 229 (35/72) ======================= q-point: ( 0.21 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 6.539 5.562 0.348) 8.591 0.673 ( 6.656 3.664 -1.332) 7.713 0.975 ( 3.316 12.767 1.007) 13.229 1.020 ( 3.400 11.341 -0.926) 11.876 1.531 ( 10.253 5.971 1.545) 11.966 1.584 ( 11.487 6.934 -0.821) 13.443 1.678 ( -5.573 9.244 0.661) 10.814 1.710 ( -4.407 8.335 -0.732) 9.457 2.316 ( 12.281 -5.084 1.218) 13.347 2.364 ( 13.471 -6.319 -0.864) 14.904 2.839 ( 2.407 9.946 0.260) 10.237 2.849 ( 1.294 9.728 -0.205) 9.816 3.001 ( 0.325 0.161 0.393) 0.535 3.022 ( -1.312 -1.215 -0.482) 1.852 3.321 ( -10.420 -3.780 1.170) 11.146 3.394 ( -13.804 -4.681 -2.283) 14.753 3.742 ( 6.808 -0.261 4.569) 8.203 3.934 ( 4.387 -3.523 -4.057) 6.937 ======================= Grid point 230 (36/72) ======================= q-point: ( 0.29 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 6.886 4.373 1.257) 8.253 0.851 ( 8.345 4.618 -1.430) 9.645 1.131 ( 0.894 11.870 0.717) 11.925 1.164 ( 0.880 10.589 -0.697) 10.648 1.645 ( -6.097 7.330 0.909) 9.578 1.679 ( -1.885 4.205 -0.215) 4.613 1.748 ( 4.039 6.057 0.991) 7.347 1.812 ( 7.714 3.913 -1.485) 8.776 2.392 ( 4.653 -9.555 1.468) 10.729 2.452 ( 6.103 -11.009 -1.114) 12.636 2.930 ( -3.222 8.063 0.350) 8.690 2.948 ( -3.387 7.609 -0.428) 8.339 3.009 ( 2.284 3.092 0.397) 3.865 3.036 ( 2.315 2.533 -0.775) 3.518 3.166 ( -3.908 -1.422 0.676) 4.214 3.195 ( -3.750 -1.322 -0.598) 4.021 3.840 ( 5.209 -1.480 2.760) 6.078 3.964 ( 3.315 -3.936 -2.658) 5.792 ======================= Grid point 231 (37/72) ======================= q-point: ( 0.36 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 7.362 3.988 1.601) 8.525 1.024 ( 7.037 3.205 -1.452) 7.868 1.237 ( -1.286 10.405 0.396) 10.492 1.256 ( -1.425 9.250 -0.430) 9.369 1.612 ( -5.742 6.844 1.142) 9.006 1.662 ( -3.824 4.335 -1.001) 5.867 1.871 ( 4.149 3.673 1.352) 5.704 1.938 ( 4.141 1.844 -1.546) 4.789 2.306 ( -2.851 -8.635 1.324) 9.190 2.360 ( -2.987 -10.364 -1.082) 10.840 2.934 ( -2.798 4.843 0.004) 5.594 2.935 ( -2.231 4.133 -0.033) 4.697 3.094 ( 0.874 5.022 0.119) 5.099 3.110 ( 1.871 3.821 -0.721) 4.315 3.166 ( 3.122 -0.054 1.057) 3.296 3.198 ( 2.795 -0.460 -0.508) 2.878 3.891 ( 3.443 -2.590 1.734) 4.644 3.970 ( 2.330 -4.308 -1.707) 5.187 ======================= Grid point 232 (38/72) ======================= q-point: ( 0.43 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 4.648 1.922 0.903) 5.110 1.127 ( 2.451 0.188 -0.618) 2.535 1.289 ( -3.450 8.513 0.138) 9.187 1.298 ( -3.341 7.725 -0.242) 8.420 1.591 ( -4.670 7.085 1.263) 8.579 1.646 ( -2.910 4.197 -1.115) 5.228 1.963 ( 2.342 3.650 0.729) 4.397 1.998 ( 0.915 1.421 -0.744) 1.847 2.181 ( -2.397 -5.226 0.660) 5.787 2.215 ( -2.072 -6.998 -0.793) 7.341 2.939 ( -1.891 3.911 0.054) 4.344 2.944 ( -1.342 3.057 -0.134) 3.341 3.141 ( -0.003 2.915 0.348) 2.936 3.156 ( -0.132 2.429 -0.318) 2.453 3.214 ( 2.287 -1.006 0.526) 2.554 3.236 ( 2.193 -1.450 -0.449) 2.667 3.912 ( 2.379 -3.091 1.138) 4.063 3.964 ( 2.111 -4.258 -1.139) 4.887 ======================= Grid point 242 (39/72) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 4.823 8.354 -0.049) 9.646 0.629 ( 2.578 4.466 -1.143) 5.282 1.031 ( 7.420 12.852 0.714) 14.857 1.063 ( 6.756 11.702 -0.640) 13.527 1.460 ( 5.423 9.393 1.423) 10.939 1.504 ( 6.368 11.030 -0.590) 12.750 1.841 ( 4.070 7.049 -0.077) 8.140 1.843 ( 4.059 7.031 -0.151) 8.120 2.129 ( 0.505 0.874 0.746) 1.255 2.154 ( 0.230 0.399 -0.360) 0.585 2.863 ( 4.682 8.110 0.504) 9.378 2.887 ( 4.626 8.012 -0.563) 9.269 2.998 ( 0.130 0.225 0.694) 0.741 3.028 ( -1.015 -1.759 -0.572) 2.110 3.432 ( -5.337 -9.243 1.428) 10.768 3.517 ( -4.085 -7.075 -3.006) 8.705 3.658 ( 0.408 0.707 4.833) 4.901 3.844 ( -0.181 -0.314 -3.982) 3.999 ======================= Grid point 243 (40/72) ======================= q-point: ( 0.21 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 4.586 5.368 0.653) 7.091 0.776 ( 6.394 6.500 -0.995) 9.172 1.250 ( 2.413 14.458 0.359) 14.662 1.267 ( 2.635 13.135 -0.354) 13.401 1.624 ( 6.302 3.544 1.690) 7.425 1.692 ( 6.737 4.082 -1.327) 7.988 1.896 ( -7.551 11.840 0.138) 14.043 1.906 ( -6.487 10.622 -0.337) 12.451 2.182 ( 8.773 -7.491 0.783) 11.563 2.208 ( 9.992 -8.375 -0.380) 13.043 2.993 ( 0.681 1.974 -0.216) 2.100 2.998 ( 0.399 0.956 -0.369) 1.099 3.017 ( 2.195 4.509 0.698) 5.063 3.034 ( 2.793 5.157 -0.144) 5.867 3.261 ( -7.008 -1.602 1.162) 7.282 3.325 ( -9.177 -2.037 -1.707) 9.554 3.727 ( 4.896 -1.129 2.893) 5.798 3.851 ( 3.264 -4.460 -2.608) 6.111 ======================= Grid point 244 (41/72) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 6.105 5.253 1.383) 8.172 0.944 ( 6.618 4.931 -1.316) 8.358 1.392 ( -1.820 13.599 0.190) 13.721 1.401 ( -1.823 12.945 -0.193) 13.074 1.722 ( 2.002 0.748 1.186) 2.444 1.772 ( -2.117 2.686 -0.948) 3.549 1.899 ( -2.316 7.957 -0.028) 8.287 1.909 ( -0.324 6.767 -0.320) 6.783 2.225 ( 3.267 -5.947 1.033) 6.863 2.265 ( 3.985 -6.508 -0.702) 7.663 2.984 ( -1.021 0.218 0.228) 1.069 2.998 ( -1.084 0.557 -0.394) 1.281 3.093 ( 2.827 -0.367 0.530) 2.899 3.114 ( 3.183 0.315 -0.364) 3.219 3.198 ( -3.423 6.365 0.494) 7.244 3.226 ( -4.967 6.650 -0.736) 8.333 3.784 ( 4.756 -3.843 1.700) 6.346 3.859 ( 3.845 -6.315 -1.591) 7.563 ======================= Grid point 245 (42/72) ======================= q-point: ( 0.36 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 5.527 3.889 1.165) 6.858 1.080 ( 4.402 2.561 -0.969) 5.185 1.455 ( -4.168 10.195 0.187) 11.016 1.464 ( -4.543 11.176 -0.195) 12.066 1.723 ( -1.791 1.498 0.376) 2.365 1.738 ( -4.068 3.742 -0.247) 5.533 1.974 ( 2.074 6.494 0.303) 6.824 1.995 ( 2.671 4.549 -0.585) 5.307 2.179 ( -2.810 -3.036 0.795) 4.212 2.211 ( -3.923 -3.339 -0.610) 5.188 2.977 ( -0.238 0.754 0.195) 0.815 2.990 ( -0.588 0.885 -0.398) 1.134 3.131 ( 3.524 -2.381 0.679) 4.307 3.157 ( 3.392 -2.702 -0.445) 4.360 3.220 ( -2.386 6.391 0.343) 6.830 3.239 ( -2.908 7.150 -0.467) 7.732 3.815 ( 4.048 -4.843 0.950) 6.383 3.858 ( 3.635 -6.767 -0.915) 7.735 ======================= Grid point 246 (43/72) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.057 0.099 0.258) 0.282 1.121 ( 0.117 -0.202 0.026) 0.235 1.467 ( -4.948 8.570 0.145) 9.897 1.476 ( -5.447 9.434 -0.225) 10.896 1.714 ( -1.138 1.971 0.242) 2.289 1.722 ( -2.614 4.528 -0.084) 5.230 2.059 ( -3.167 5.486 0.141) 6.336 2.072 ( -3.327 5.763 -0.535) 6.676 2.112 ( 0.957 -1.657 0.208) 1.925 2.113 ( 0.278 -0.481 0.023) 0.556 2.981 ( -0.338 0.585 0.098) 0.683 2.990 ( -0.493 0.853 -0.289) 1.027 3.154 ( 2.205 -3.819 0.539) 4.443 3.173 ( 2.144 -3.714 -0.272) 4.297 3.232 ( -2.914 5.047 0.316) 5.837 3.250 ( -3.360 5.819 -0.444) 6.734 3.827 ( 3.095 -5.360 0.608) 6.219 3.854 ( 3.822 -6.620 -0.600) 7.668 ======================= Grid point 258 (44/72) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 3.867 6.697 1.189) 7.824 0.910 ( 4.047 7.010 -1.172) 8.179 1.500 ( 5.621 9.736 0.110) 11.243 1.506 ( 6.153 10.657 -0.199) 12.307 1.677 ( 1.284 2.224 1.567) 3.008 1.748 ( 1.144 1.981 -1.599) 2.791 2.023 ( -1.787 -3.094 0.113) 3.575 2.030 ( -2.057 -3.563 -0.258) 4.123 2.130 ( 3.679 6.372 0.407) 7.369 2.136 ( 3.924 6.797 0.094) 7.849 2.994 ( -0.051 -0.088 0.191) 0.217 3.008 ( 0.019 0.033 -0.489) 0.490 3.062 ( -0.241 -0.417 0.500) 0.694 3.077 ( -0.361 -0.626 -0.209) 0.752 3.283 ( 1.730 2.997 0.838) 3.560 3.329 ( 1.161 2.011 -1.202) 2.614 3.707 ( -0.370 -0.641 1.597) 1.760 3.775 ( -1.782 -3.086 -1.382) 3.822 ======================= Grid point 259 (45/72) ======================= q-point: ( 0.29 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 4.542 5.667 1.125) 7.349 1.040 ( 4.141 4.722 -1.026) 6.364 1.605 ( -2.680 7.260 0.508) 7.756 1.629 ( -2.589 8.157 -0.550) 8.575 1.717 ( 2.000 -1.084 1.111) 2.532 1.771 ( 0.688 -1.616 -1.260) 2.162 1.996 ( 1.235 2.915 0.226) 3.174 2.004 ( 1.353 3.744 -0.059) 3.981 2.229 ( -0.317 5.657 0.609) 5.698 2.254 ( 0.906 4.502 -0.490) 4.619 2.985 ( -0.886 -0.122 0.124) 0.903 2.996 ( -0.720 -0.594 -0.440) 1.032 3.050 ( 1.891 -3.043 0.598) 3.632 3.070 ( 2.230 -3.396 -0.323) 4.076 3.332 ( -1.664 6.094 0.682) 6.354 3.367 ( -2.241 6.423 -0.846) 6.855 3.705 ( 2.608 -3.879 0.704) 4.727 3.734 ( 2.161 -6.069 -0.582) 6.469 ======================= Grid point 260 (46/72) ======================= q-point: ( 0.36 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 2.716 3.087 0.528) 4.145 1.122 ( 1.183 1.706 -0.405) 2.115 1.602 ( -3.224 4.520 0.419) 5.568 1.623 ( -3.688 4.248 -0.528) 5.650 1.721 ( 0.471 -1.153 0.827) 1.495 1.753 ( -0.122 -1.415 -0.574) 1.532 2.086 ( 1.880 5.994 0.403) 6.295 2.109 ( 2.238 7.259 -0.595) 7.619 2.229 ( -5.697 6.530 0.490) 8.680 2.249 ( -6.262 5.150 -0.385) 8.117 2.976 ( 0.341 -0.684 0.119) 0.774 2.985 ( 0.343 -0.999 -0.324) 1.105 3.061 ( 3.200 -4.423 0.371) 5.472 3.075 ( 3.134 -5.168 -0.288) 6.051 3.349 ( -3.294 6.412 0.648) 7.238 3.378 ( -3.734 6.684 -0.607) 7.681 3.714 ( 3.631 -5.387 0.180) 6.499 3.722 ( 3.509 -6.773 -0.162) 7.630 ======================= Grid point 273 (47/72) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 2.497 4.325 0.602) 5.030 1.119 ( 1.748 3.027 -0.574) 3.542 1.665 ( -0.048 -0.083 0.309) 0.324 1.678 ( -0.560 -0.970 -0.266) 1.152 1.697 ( -0.464 -0.804 0.884) 1.282 1.735 ( -1.045 -1.810 -0.740) 2.217 2.110 ( 4.641 8.039 0.497) 9.296 2.131 ( 4.869 8.433 -0.411) 9.746 2.322 ( 1.180 2.044 0.331) 2.383 2.341 ( 1.423 2.464 -0.502) 2.889 2.975 ( -0.771 -1.335 -0.180) 1.553 2.976 ( -0.579 -1.002 -0.159) 1.168 2.996 ( -1.070 -1.853 0.468) 2.191 3.010 ( -1.306 -2.263 -0.245) 2.624 3.426 ( 2.038 3.530 0.841) 4.162 3.463 ( 1.933 3.348 -0.796) 3.947 3.635 ( -2.179 -3.774 0.188) 4.362 3.643 ( -1.381 -2.392 -0.148) 2.766 ======================= Grid point 274 (48/72) ======================= q-point: ( 0.36 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.505 0.874 0.053) 1.011 1.146 ( -0.496 0.860 -0.087) 0.996 1.658 ( -1.170 2.027 0.140) 2.345 1.660 ( -0.455 0.789 0.113) 0.918 1.692 ( 0.847 -1.467 0.470) 1.758 1.711 ( 1.309 -2.267 -0.323) 2.637 2.221 ( -3.506 6.073 0.745) 7.052 2.254 ( -3.301 5.718 -0.616) 6.631 2.314 ( -0.695 1.203 0.355) 1.434 2.338 ( -1.412 2.446 -0.758) 2.924 2.959 ( 0.369 -0.639 -0.004) 0.738 2.963 ( 0.525 -0.909 -0.201) 1.069 2.983 ( 1.592 -2.758 0.052) 3.185 2.983 ( 1.799 -3.116 0.024) 3.598 3.465 ( -3.014 5.221 0.806) 6.082 3.494 ( -2.878 4.985 -0.469) 5.776 3.597 ( 3.198 -5.539 0.358) 6.406 3.617 ( 2.560 -4.434 -0.555) 5.150 ======================= Grid point 422 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 -0.000 -6.360) 6.360 0.292 ( -0.000 -0.000 -6.360) 6.360 0.292 ( -0.000 0.000 6.360) 6.360 0.292 ( 0.000 -0.000 6.360) 6.360 0.456 ( -0.000 0.000 -10.155) 10.155 0.456 ( 0.000 0.000 10.155) 10.155 1.542 ( 0.000 0.000 -0.006) 0.006 1.542 ( 0.000 -0.000 -0.006) 0.006 1.542 ( -0.000 0.000 0.006) 0.006 1.542 ( 0.000 0.000 0.006) 0.006 2.596 ( 0.000 -0.000 -0.770) 0.770 2.596 ( -0.000 0.000 -0.770) 0.770 2.596 ( -0.000 0.000 0.770) 0.770 2.596 ( 0.000 0.000 0.770) 0.770 3.168 ( 0.000 0.000 -1.650) 1.650 3.168 ( -0.000 -0.000 1.650) 1.650 4.417 ( 0.000 -0.000 -0.035) 0.035 4.417 ( 0.000 0.000 0.035) 0.035 ======================= Grid point 424 (50/72) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 1.148 0.663 -9.242) 9.337 0.380 ( 1.148 0.663 9.242) 9.337 0.407 ( 8.523 4.921 -4.471) 10.810 0.407 ( 8.523 4.921 4.471) 10.810 0.635 ( 17.127 9.888 -3.446) 20.074 0.635 ( 17.127 9.888 3.446) 20.074 1.555 ( 1.075 0.620 -0.262) 1.268 1.555 ( 1.075 0.620 0.262) 1.268 1.695 ( 12.007 6.932 -0.615) 13.878 1.695 ( 12.007 6.932 0.615) 13.878 2.609 ( 1.158 0.669 -0.759) 1.538 2.609 ( 1.158 0.669 0.759) 1.538 2.908 ( 17.710 10.225 -9.936) 22.736 2.908 ( 17.710 10.225 9.936) 22.736 3.180 ( 2.849 1.645 -2.023) 3.861 3.180 ( 2.849 1.645 2.023) 3.861 4.286 ( -10.503 -6.064 -1.703) 12.247 4.286 ( -10.503 -6.064 1.703) 12.247 ======================= Grid point 426 (51/72) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 4.308 2.487 -6.332) 8.052 0.434 ( 4.308 2.487 6.332) 8.052 0.619 ( 9.609 5.548 -2.803) 11.445 0.619 ( 9.609 5.548 2.803) 11.445 1.048 ( 17.937 10.356 -0.893) 20.732 1.048 ( 17.937 10.356 0.893) 20.732 1.583 ( 1.136 0.656 -0.662) 1.469 1.583 ( 1.136 0.656 0.662) 1.469 2.016 ( 15.262 8.811 -1.437) 17.681 2.016 ( 15.262 8.811 1.437) 17.681 2.648 ( 2.323 1.341 -0.711) 2.775 2.648 ( 2.323 1.341 0.711) 2.775 3.051 ( -0.582 -0.336 -3.830) 3.889 3.051 ( -0.582 -0.336 3.830) 3.889 3.399 ( 10.383 5.995 -8.038) 14.435 3.399 ( 10.383 5.995 8.038) 14.435 4.009 ( -12.258 -7.077 -3.143) 14.499 4.009 ( -12.258 -7.077 3.143) 14.499 ======================= Grid point 428 (52/72) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.805 3.929 -2.664) 8.297 0.564 ( 6.805 3.929 2.664) 8.297 0.825 ( 8.412 4.857 -2.011) 9.920 0.825 ( 8.412 4.857 2.011) 9.920 1.415 ( 14.301 8.257 -0.940) 16.540 1.415 ( 14.301 8.257 0.940) 16.540 1.600 ( 0.291 0.168 -1.181) 1.228 1.600 ( 0.291 0.168 1.181) 1.228 2.343 ( 12.914 7.456 -1.908) 15.033 2.343 ( 12.914 7.456 1.908) 15.033 2.711 ( 3.125 1.804 -0.617) 3.661 2.711 ( 3.125 1.804 0.617) 3.661 3.024 ( -1.222 -0.706 -1.520) 2.074 3.024 ( -1.222 -0.706 1.520) 2.074 3.436 ( -7.753 -4.476 -3.118) 9.480 3.436 ( -7.753 -4.476 3.118) 9.480 3.858 ( 0.439 0.253 -6.802) 6.821 3.858 ( 0.439 0.253 6.802) 6.821 ======================= Grid point 430 (53/72) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 7.819 4.514 -1.696) 9.187 0.731 ( 7.819 4.514 1.696) 9.187 0.994 ( 6.527 3.768 -1.551) 7.695 0.994 ( 6.527 3.768 1.551) 7.695 1.595 ( -0.600 -0.346 -1.716) 1.850 1.595 ( -0.600 -0.346 1.716) 1.850 1.685 ( 9.574 5.527 -2.142) 11.260 1.685 ( 9.574 5.527 2.142) 11.260 2.554 ( 4.277 2.470 -2.738) 5.647 2.554 ( 4.277 2.470 2.738) 5.647 2.783 ( 3.135 1.810 -0.531) 3.659 2.783 ( 3.135 1.810 0.531) 3.659 3.007 ( -0.063 -0.036 -0.497) 0.502 3.007 ( -0.063 -0.036 0.497) 0.502 3.229 ( -6.931 -4.002 -0.950) 8.059 3.229 ( -6.931 -4.002 0.950) 8.059 3.915 ( 2.758 1.592 -5.139) 6.046 3.915 ( 2.758 1.592 5.139) 6.046 ======================= Grid point 432 (54/72) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 7.909 4.567 -2.364) 9.434 0.911 ( 7.909 4.567 2.364) 9.434 1.118 ( 4.419 2.551 -1.107) 5.221 1.118 ( 4.419 2.551 1.107) 5.221 1.577 ( -0.939 -0.542 -2.178) 2.433 1.577 ( -0.939 -0.542 2.178) 2.433 1.852 ( 5.430 3.135 -2.565) 6.774 1.852 ( 5.430 3.135 2.565) 6.774 2.500 ( -7.517 -4.340 -2.733) 9.100 2.500 ( -7.517 -4.340 2.733) 9.100 2.847 ( 2.390 1.380 -0.505) 2.806 2.847 ( 2.390 1.380 0.505) 2.806 3.043 ( 3.038 1.754 -0.885) 3.618 3.043 ( 3.038 1.754 0.885) 3.618 3.178 ( 1.286 0.743 -1.025) 1.804 3.178 ( 1.286 0.743 1.025) 1.804 3.960 ( 1.196 0.690 -3.320) 3.596 3.960 ( 1.196 0.690 3.320) 3.596 ======================= Grid point 434 (55/72) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 5.712 3.298 -1.942) 6.875 1.071 ( 5.712 3.298 1.942) 6.875 1.193 ( 2.230 1.287 -0.643) 2.654 1.193 ( 2.230 1.287 0.643) 2.654 1.558 ( -0.657 -0.379 -2.531) 2.643 1.558 ( -0.657 -0.379 2.531) 2.643 1.944 ( 2.995 1.729 -1.992) 3.991 1.944 ( 2.995 1.729 1.992) 3.991 2.312 ( -7.637 -4.409 -1.828) 9.006 2.312 ( -7.637 -4.409 1.828) 9.006 2.888 ( 1.250 0.722 -0.521) 1.535 2.888 ( 1.250 0.722 0.521) 1.535 3.110 ( 2.412 1.392 -0.738) 2.881 3.110 ( 2.412 1.392 0.738) 2.881 3.226 ( 2.097 1.211 -0.861) 2.570 3.226 ( 2.097 1.211 0.861) 2.570 3.974 ( 0.228 0.132 -2.184) 2.200 3.974 ( 0.228 0.132 2.184) 2.200 ======================= Grid point 436 (56/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 0.000 -0.647) 0.647 1.140 ( 0.000 0.000 0.647) 0.647 1.218 ( 0.000 0.000 -0.408) 0.408 1.218 ( 0.000 0.000 0.408) 0.408 1.550 ( 0.000 0.000 -2.684) 2.684 1.550 ( 0.000 0.000 2.684) 2.684 1.984 ( 0.000 0.000 -0.929) 0.929 1.984 ( 0.000 0.000 0.929) 0.929 2.212 ( -0.000 -0.000 -1.541) 1.541 2.212 ( -0.000 -0.000 1.541) 1.541 2.903 ( 0.000 0.000 -0.532) 0.532 2.903 ( 0.000 0.000 0.532) 0.532 3.139 ( 0.000 0.000 -0.461) 0.461 3.139 ( 0.000 0.000 0.461) 0.461 3.252 ( 0.000 0.000 -0.692) 0.692 3.252 ( 0.000 0.000 0.692) 0.692 3.976 ( 0.000 0.000 -1.718) 1.718 3.976 ( 0.000 0.000 1.718) 1.718 ======================= Grid point 454 (57/72) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 1.625 2.815 -7.317) 8.006 0.405 ( 1.625 2.815 7.317) 8.006 0.580 ( 6.434 11.145 -2.897) 13.191 0.580 ( 6.434 11.145 2.897) 13.191 0.928 ( 10.208 17.680 -1.364) 20.461 0.928 ( 10.208 17.680 1.364) 20.461 1.614 ( 2.365 4.096 -0.081) 4.730 1.614 ( 2.365 4.096 0.081) 4.730 1.882 ( 6.737 11.670 -0.740) 13.495 1.882 ( 6.737 11.670 0.740) 13.495 2.644 ( 1.704 2.951 -0.735) 3.486 2.644 ( 1.704 2.951 0.735) 3.486 3.051 ( 0.615 1.065 -5.201) 5.345 3.051 ( 0.615 1.065 5.201) 5.345 3.332 ( 7.563 13.099 -8.273) 17.240 3.332 ( 7.563 13.099 8.273) 17.240 4.083 ( -7.735 -13.397 -2.180) 15.622 4.083 ( -7.735 -13.397 2.180) 15.622 ======================= Grid point 456 (58/72) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 5.017 4.488 -3.544) 7.608 0.500 ( 5.017 4.488 3.544) 7.608 0.802 ( 5.741 12.025 -1.888) 13.458 0.802 ( 5.741 12.025 1.888) 13.458 1.271 ( 12.586 11.675 -0.339) 17.171 1.271 ( 12.586 11.675 0.339) 17.171 1.677 ( -2.335 8.052 -0.465) 8.397 1.677 ( -2.335 8.052 0.465) 8.397 2.129 ( 13.284 2.410 -1.223) 13.556 2.129 ( 13.284 2.410 1.223) 13.556 2.725 ( 2.397 6.477 -0.711) 6.943 2.725 ( 2.397 6.477 0.711) 6.943 3.035 ( -1.054 -1.188 -2.195) 2.709 3.035 ( -1.054 -1.188 2.195) 2.709 3.512 ( -0.781 3.863 -4.544) 6.015 3.512 ( -0.781 3.863 4.544) 6.015 3.839 ( -3.841 -8.868 -3.751) 10.367 3.839 ( -3.841 -8.868 3.751) 10.367 ======================= Grid point 458 (59/72) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 6.834 4.801 -1.193) 8.436 0.648 ( 6.834 4.801 1.193) 8.436 0.998 ( 3.339 12.047 -1.383) 12.578 0.998 ( 3.339 12.047 1.383) 12.578 1.562 ( 10.814 6.369 -1.589) 12.650 1.562 ( 10.814 6.369 1.589) 12.650 1.694 ( -5.011 8.753 -0.977) 10.133 1.694 ( -5.011 8.753 0.977) 10.133 2.342 ( 12.889 -5.738 -1.464) 14.185 2.342 ( 12.889 -5.738 1.464) 14.185 2.844 ( 1.854 9.834 -0.336) 10.013 2.844 ( 1.854 9.834 0.336) 10.013 3.011 ( -0.588 -0.516 -0.648) 1.016 3.011 ( -0.588 -0.516 0.648) 1.016 3.352 ( -11.724 -3.995 -2.171) 12.575 3.352 ( -11.724 -3.995 2.171) 12.575 3.841 ( 5.404 -1.974 -5.818) 8.182 3.841 ( 5.404 -1.974 5.818) 8.182 ======================= Grid point 460 (60/72) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 7.741 4.597 -1.919) 9.206 0.819 ( 7.741 4.597 1.919) 9.206 1.147 ( 0.868 11.228 -1.008) 11.307 1.147 ( 0.868 11.228 1.008) 11.307 1.665 ( -4.879 6.192 -1.149) 7.966 1.665 ( -4.879 6.192 1.149) 7.966 1.778 ( 6.690 4.446 -2.064) 8.294 1.778 ( 6.690 4.446 2.064) 8.294 2.424 ( 5.375 -10.299 -1.817) 11.758 2.424 ( 5.375 -10.299 1.817) 11.758 2.939 ( -3.300 7.974 -0.552) 8.648 2.939 ( -3.300 7.974 0.552) 8.648 3.021 ( 2.048 2.711 -0.804) 3.491 3.021 ( 2.048 2.711 0.804) 3.491 3.181 ( -3.484 -1.340 -0.854) 3.829 3.181 ( -3.484 -1.340 0.854) 3.829 3.902 ( 4.223 -2.712 -3.810) 6.301 3.902 ( 4.223 -2.712 3.810) 6.301 ======================= Grid point 462 (61/72) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 7.236 3.629 -2.162) 8.379 0.990 ( 7.236 3.629 2.162) 8.379 1.246 ( -1.380 9.839 -0.587) 9.953 1.246 ( -1.380 9.839 0.587) 9.953 1.638 ( -4.827 5.637 -1.557) 7.583 1.638 ( -4.827 5.637 1.557) 7.583 1.904 ( 4.206 2.657 -2.056) 5.383 1.904 ( 4.206 2.657 2.056) 5.383 2.334 ( -2.986 -9.512 -1.676) 10.109 2.334 ( -2.986 -9.512 1.676) 10.109 2.934 ( -2.534 4.470 -0.048) 5.139 2.934 ( -2.534 4.470 0.048) 5.139 3.099 ( 1.543 4.484 -0.479) 4.767 3.099 ( 1.543 4.484 0.479) 4.767 3.185 ( 2.869 -0.303 -0.941) 3.035 3.185 ( 2.869 -0.303 0.941) 3.035 3.931 ( 2.871 -3.448 -2.430) 5.103 3.931 ( 2.871 -3.448 2.430) 5.103 ======================= Grid point 464 (62/72) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 3.576 1.087 -1.080) 3.891 1.111 ( 3.576 1.087 1.080) 3.891 1.293 ( -3.434 8.135 -0.261) 8.834 1.293 ( -3.434 8.135 0.261) 8.834 1.619 ( -3.780 5.649 -1.685) 7.002 1.619 ( -3.780 5.649 1.685) 7.002 1.980 ( 1.743 2.512 -1.067) 3.239 1.980 ( 1.743 2.512 1.067) 3.239 2.197 ( -2.376 -6.136 -1.050) 6.663 2.197 ( -2.376 -6.136 1.050) 6.663 2.941 ( -1.594 3.436 -0.141) 3.790 2.941 ( -1.594 3.436 0.141) 3.790 3.149 ( -0.036 2.820 -0.490) 2.862 3.149 ( -0.036 2.820 0.490) 2.862 3.225 ( 2.219 -1.354 -0.696) 2.692 3.225 ( 2.219 -1.354 0.696) 2.692 3.938 ( 2.239 -3.674 -1.609) 4.593 3.938 ( 2.239 -3.674 1.609) 4.593 ======================= Grid point 484 (63/72) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 3.861 6.688 -0.702) 7.755 0.611 ( 3.861 6.688 0.702) 7.755 1.047 ( 7.073 12.250 -0.987) 14.180 1.047 ( 7.073 12.250 0.987) 14.180 1.486 ( 5.831 10.099 -1.308) 11.734 1.486 ( 5.831 10.099 1.308) 11.734 1.841 ( 4.044 7.004 -0.051) 8.088 1.841 ( 4.044 7.004 0.051) 8.088 2.144 ( 0.377 0.652 -0.761) 1.071 2.144 ( 0.377 0.652 0.761) 1.071 2.875 ( 4.612 7.989 -0.756) 9.255 2.875 ( 4.612 7.989 0.756) 9.255 3.014 ( -0.439 -0.760 -0.902) 1.258 3.014 ( -0.439 -0.760 0.902) 1.258 3.468 ( -4.834 -8.373 -2.431) 9.969 3.468 ( -4.834 -8.373 2.431) 9.969 3.754 ( 0.388 0.671 -5.507) 5.562 3.754 ( 0.388 0.671 5.507) 5.562 ======================= Grid point 486 (64/72) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.617 6.094 -1.192) 8.373 0.755 ( 5.617 6.094 1.192) 8.373 1.259 ( 2.528 13.764 -0.526) 14.004 1.259 ( 2.528 13.764 0.526) 14.004 1.660 ( 6.412 3.696 -2.075) 7.686 1.660 ( 6.412 3.696 2.075) 7.686 1.900 ( -6.922 11.169 -0.331) 13.144 1.900 ( -6.922 11.169 0.331) 13.144 2.197 ( 9.317 -7.852 -0.814) 12.212 2.197 ( 9.317 -7.852 0.814) 12.212 2.993 ( 0.677 1.611 -0.167) 1.755 2.993 ( 0.677 1.611 0.167) 1.755 3.028 ( 2.364 4.680 -0.507) 5.267 3.028 ( 2.364 4.680 0.507) 5.267 3.290 ( -7.985 -1.731 -1.939) 8.398 3.290 ( -7.985 -1.731 1.939) 8.398 3.791 ( 4.002 -2.818 -3.799) 6.196 3.791 ( 4.002 -2.818 3.799) 6.196 ======================= Grid point 488 (65/72) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 6.412 5.128 -1.910) 8.429 0.914 ( 6.412 5.128 1.910) 8.429 1.397 ( -1.813 13.265 -0.277) 13.391 1.397 ( -1.813 13.265 0.277) 13.391 1.748 ( 0.227 1.315 -1.525) 2.026 1.748 ( 0.227 1.315 1.525) 2.026 1.902 ( -1.633 7.711 -0.340) 7.889 1.902 ( -1.633 7.711 0.340) 7.889 2.247 ( 3.595 -6.236 -1.211) 7.299 2.247 ( 3.595 -6.236 1.211) 7.299 2.990 ( -1.012 0.308 -0.426) 1.141 2.990 ( -1.012 0.308 0.426) 1.141 3.104 ( 2.940 0.104 -0.646) 3.012 3.104 ( 2.940 0.104 0.646) 3.012 3.211 ( -4.106 6.474 -0.849) 7.713 3.211 ( -4.106 6.474 0.849) 7.713 3.822 ( 4.264 -5.073 -2.312) 7.018 3.822 ( 4.264 -5.073 2.312) 7.018 ======================= Grid point 490 (66/72) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 5.003 3.221 -1.511) 6.139 1.057 ( 5.003 3.221 1.511) 6.139 1.460 ( -4.370 10.677 -0.271) 11.540 1.460 ( -4.370 10.677 0.271) 11.540 1.731 ( -2.901 2.555 -0.488) 3.896 1.731 ( -2.901 2.555 0.488) 3.896 1.983 ( 2.376 5.574 -0.641) 6.093 1.983 ( 2.376 5.574 0.641) 6.093 2.196 ( -3.428 -3.180 -0.963) 4.774 2.196 ( -3.428 -3.180 0.963) 4.774 2.982 ( -0.396 0.789 -0.400) 0.969 2.982 ( -0.396 0.789 0.400) 0.969 3.146 ( 3.475 -2.539 -0.806) 4.379 3.146 ( 3.475 -2.539 0.806) 4.379 3.229 ( -2.649 6.793 -0.582) 7.314 3.229 ( -2.649 6.793 0.582) 7.314 3.837 ( 3.823 -5.803 -1.316) 7.072 3.837 ( 3.823 -5.803 1.316) 7.072 ======================= Grid point 492 (67/72) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.049 -0.084 -0.156) 0.184 1.120 ( 0.049 -0.084 0.156) 0.184 1.471 ( -5.194 8.995 -0.266) 10.391 1.471 ( -5.194 8.995 0.266) 10.391 1.719 ( -1.878 3.252 -0.254) 3.764 1.719 ( -1.878 3.252 0.254) 3.764 2.063 ( -3.023 5.236 -0.358) 6.057 2.063 ( -3.023 5.236 0.358) 6.057 2.114 ( 0.371 -0.642 -0.006) 0.742 2.114 ( 0.371 -0.642 0.006) 0.742 2.985 ( -0.410 0.711 -0.256) 0.860 2.985 ( -0.410 0.711 0.256) 0.860 3.165 ( 2.278 -3.946 -0.591) 4.594 3.165 ( 2.278 -3.946 0.591) 4.594 3.240 ( -3.235 5.603 -0.568) 6.494 3.240 ( -3.235 5.603 0.568) 6.494 3.841 ( 3.456 -5.986 -0.853) 6.965 3.841 ( 3.456 -5.986 0.853) 6.965 ======================= Grid point 516 (68/72) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 3.988 6.908 -1.668) 8.149 0.883 ( 3.988 6.908 1.668) 8.149 1.502 ( 5.882 10.189 -0.191) 11.766 1.502 ( 5.882 10.189 0.191) 11.766 1.712 ( 1.148 1.988 -2.177) 3.164 1.712 ( 1.148 1.988 2.177) 3.164 2.026 ( -1.702 -2.947 -0.171) 3.408 2.026 ( -1.702 -2.947 0.171) 3.408 2.136 ( 3.613 6.257 -0.163) 7.227 2.136 ( 3.613 6.257 0.163) 7.227 2.999 ( -0.015 -0.026 -0.421) 0.422 2.999 ( -0.015 -0.026 0.421) 0.422 3.071 ( -0.301 -0.522 -0.444) 0.749 3.071 ( -0.301 -0.522 0.444) 0.749 3.304 ( 1.471 2.548 -1.405) 3.260 3.304 ( 1.471 2.548 1.405) 3.260 3.742 ( -1.087 -1.882 -2.068) 3.000 3.742 ( -1.087 -1.882 2.068) 3.000 ======================= Grid point 518 (69/72) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 4.355 5.184 -1.518) 6.939 1.016 ( 4.355 5.184 1.518) 6.939 1.617 ( -2.627 7.673 -0.739) 8.144 1.617 ( -2.627 7.673 0.739) 8.144 1.743 ( 1.437 -1.268 -1.675) 2.545 1.743 ( 1.437 -1.268 1.675) 2.545 2.001 ( 1.159 3.374 -0.279) 3.579 2.001 ( 1.159 3.374 0.279) 3.579 2.243 ( 0.310 4.978 -0.773) 5.047 2.243 ( 0.310 4.978 0.773) 5.047 2.989 ( -0.772 -0.373 -0.330) 0.918 2.989 ( -0.772 -0.373 0.330) 0.918 3.061 ( 2.025 -3.234 -0.585) 3.860 3.061 ( 2.025 -3.234 0.585) 3.860 3.348 ( -1.901 6.300 -1.070) 6.667 3.348 ( -1.901 6.300 1.070) 6.667 3.720 ( 2.349 -4.977 -0.897) 5.576 3.720 ( 2.349 -4.977 0.897) 5.576 ======================= Grid point 520 (70/72) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 1.983 2.357 -0.660) 3.150 1.112 ( 1.983 2.357 0.660) 3.150 1.612 ( -3.468 4.384 -0.649) 5.628 1.612 ( -3.468 4.384 0.649) 5.628 1.738 ( 0.200 -1.214 -0.989) 1.579 1.738 ( 0.200 -1.214 0.989) 1.579 2.097 ( 1.918 6.681 -0.699) 6.986 2.097 ( 1.918 6.681 0.699) 6.986 2.240 ( -5.876 5.743 -0.597) 8.238 2.240 ( -5.876 5.743 0.597) 8.238 2.979 ( 0.357 -0.827 -0.291) 0.947 2.979 ( 0.357 -0.827 0.291) 0.947 3.069 ( 3.146 -4.841 -0.440) 5.790 3.069 ( 3.146 -4.841 0.440) 5.790 3.364 ( -3.499 6.604 -0.885) 7.526 3.364 ( -3.499 6.604 0.885) 7.526 3.718 ( 3.557 -6.099 -0.241) 7.065 3.718 ( 3.557 -6.099 0.241) 7.065 ======================= Grid point 546 (71/72) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 2.107 3.649 -0.828) 4.294 1.106 ( 2.107 3.649 0.828) 4.294 1.672 ( -0.290 -0.503 -0.408) 0.709 1.672 ( -0.290 -0.503 0.408) 0.709 1.717 ( -0.700 -1.213 -1.148) 1.811 1.717 ( -0.700 -1.213 1.148) 1.811 2.121 ( 4.740 8.211 -0.662) 9.504 2.121 ( 4.740 8.211 0.662) 9.504 2.330 ( 1.253 2.170 -0.570) 2.569 2.330 ( 1.253 2.170 0.570) 2.569 2.974 ( -0.656 -1.137 -0.064) 1.314 2.974 ( -0.656 -1.137 0.064) 1.314 3.004 ( -1.212 -2.100 -0.423) 2.462 3.004 ( -1.212 -2.100 0.423) 2.462 3.445 ( 2.035 3.525 -1.154) 4.231 3.445 ( 2.035 3.525 1.154) 4.231 3.639 ( -1.812 -3.139 -0.237) 3.632 3.639 ( -1.812 -3.139 0.237) 3.632 ======================= Grid point 548 (72/72) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.479 0.830 -0.102) 0.964 1.144 ( -0.479 0.830 0.102) 0.964 1.660 ( -0.920 1.594 -0.085) 1.843 1.660 ( -0.920 1.594 0.085) 1.843 1.702 ( 1.153 -1.998 -0.623) 2.389 1.702 ( 1.153 -1.998 0.623) 2.389 2.239 ( -3.519 6.095 -1.042) 7.115 2.239 ( -3.519 6.095 1.042) 7.115 2.324 ( -0.909 1.574 -0.709) 1.951 2.324 ( -0.909 1.574 0.709) 1.951 2.960 ( 0.459 -0.795 -0.128) 0.927 2.960 ( 0.459 -0.795 0.128) 0.927 2.984 ( 1.672 -2.896 -0.006) 3.345 2.984 ( 1.672 -2.896 0.006) 3.345 3.481 ( -3.039 5.263 -0.897) 6.143 3.481 ( -3.039 5.263 0.897) 6.143 3.606 ( 2.965 -5.136 -0.643) 5.965 3.606 ( 2.965 -5.136 0.643) 5.965 =================== 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 3/14112 10.0 58.419 58.419 8.411 0.000 -0.000 -0.000 3/14112 20.0 28.352 28.352 3.796 0.000 -0.000 -0.000 3/14112 30.0 15.444 15.444 2.252 0.000 -0.000 -0.000 3/14112 40.0 10.057 10.057 1.577 0.000 -0.000 -0.000 3/14112 50.0 7.390 7.390 1.214 0.000 -0.000 -0.000 3/14112 60.0 5.846 5.846 0.990 0.000 -0.000 -0.000 3/14112 70.0 4.846 4.846 0.838 0.000 -0.000 -0.000 3/14112 80.0 4.146 4.146 0.727 0.000 -0.000 -0.000 3/14112 90.0 3.628 3.628 0.642 0.000 -0.000 -0.000 3/14112 100.0 3.228 3.228 0.576 0.000 -0.000 -0.000 3/14112 110.0 2.910 2.910 0.522 0.000 -0.000 -0.000 3/14112 120.0 2.650 2.650 0.477 0.000 -0.000 -0.000 3/14112 130.0 2.434 2.434 0.440 0.000 -0.000 -0.000 3/14112 140.0 2.251 2.251 0.408 0.000 -0.000 -0.000 3/14112 150.0 2.094 2.094 0.380 0.000 -0.000 -0.000 3/14112 160.0 1.958 1.958 0.356 0.000 -0.000 -0.000 3/14112 170.0 1.839 1.839 0.335 0.000 -0.000 -0.000 3/14112 180.0 1.733 1.733 0.316 0.000 -0.000 -0.000 3/14112 190.0 1.640 1.640 0.300 0.000 -0.000 -0.000 3/14112 200.0 1.556 1.556 0.285 0.000 -0.000 -0.000 3/14112 210.0 1.480 1.480 0.271 0.000 -0.000 -0.000 3/14112 220.0 1.411 1.411 0.258 0.000 -0.000 -0.000 3/14112 230.0 1.349 1.349 0.247 0.000 -0.000 -0.000 3/14112 240.0 1.292 1.292 0.237 0.000 -0.000 -0.000 3/14112 250.0 1.239 1.239 0.227 0.000 -0.000 -0.000 3/14112 260.0 1.191 1.191 0.219 0.000 -0.000 -0.000 3/14112 270.0 1.146 1.146 0.210 0.000 -0.000 -0.000 3/14112 280.0 1.105 1.105 0.203 0.000 -0.000 -0.000 3/14112 290.0 1.066 1.066 0.196 0.000 -0.000 -0.000 3/14112 300.0 1.030 1.030 0.189 0.000 -0.000 -0.000 3/14112 310.0 0.997 0.997 0.183 0.000 -0.000 -0.000 3/14112 320.0 0.965 0.965 0.177 0.000 -0.000 -0.000 3/14112 330.0 0.936 0.936 0.172 0.000 -0.000 -0.000 3/14112 340.0 0.908 0.908 0.167 0.000 -0.000 -0.000 3/14112 350.0 0.882 0.882 0.162 0.000 -0.000 -0.000 3/14112 360.0 0.857 0.857 0.158 0.000 -0.000 -0.000 3/14112 370.0 0.834 0.834 0.153 0.000 -0.000 -0.000 3/14112 380.0 0.812 0.812 0.149 0.000 -0.000 -0.000 3/14112 390.0 0.791 0.791 0.146 0.000 -0.000 -0.000 3/14112 400.0 0.771 0.771 0.142 0.000 -0.000 -0.000 3/14112 410.0 0.752 0.752 0.138 0.000 -0.000 -0.000 3/14112 420.0 0.734 0.734 0.135 0.000 -0.000 -0.000 3/14112 430.0 0.717 0.717 0.132 0.000 -0.000 -0.000 3/14112 440.0 0.700 0.700 0.129 0.000 -0.000 -0.000 3/14112 450.0 0.685 0.685 0.126 0.000 -0.000 -0.000 3/14112 460.0 0.670 0.670 0.123 0.000 -0.000 -0.000 3/14112 470.0 0.656 0.656 0.121 0.000 -0.000 -0.000 3/14112 480.0 0.642 0.642 0.118 0.000 -0.000 -0.000 3/14112 490.0 0.629 0.629 0.116 0.000 -0.000 -0.000 3/14112 500.0 0.616 0.616 0.113 0.000 -0.000 -0.000 3/14112 510.0 0.604 0.604 0.111 0.000 -0.000 -0.000 3/14112 520.0 0.592 0.592 0.109 0.000 -0.000 -0.000 3/14112 530.0 0.581 0.581 0.107 0.000 -0.000 -0.000 3/14112 540.0 0.570 0.570 0.105 0.000 -0.000 -0.000 3/14112 550.0 0.560 0.560 0.103 0.000 -0.000 -0.000 3/14112 560.0 0.550 0.550 0.101 0.000 -0.000 -0.000 3/14112 570.0 0.540 0.540 0.100 0.000 -0.000 -0.000 3/14112 580.0 0.531 0.531 0.098 0.000 -0.000 -0.000 3/14112 590.0 0.522 0.522 0.096 0.000 -0.000 -0.000 3/14112 600.0 0.513 0.513 0.095 0.000 -0.000 -0.000 3/14112 610.0 0.505 0.505 0.093 0.000 -0.000 -0.000 3/14112 620.0 0.497 0.497 0.092 0.000 -0.000 -0.000 3/14112 630.0 0.489 0.489 0.090 0.000 -0.000 -0.000 3/14112 640.0 0.481 0.481 0.089 0.000 -0.000 -0.000 3/14112 650.0 0.474 0.474 0.087 0.000 -0.000 -0.000 3/14112 660.0 0.466 0.466 0.086 0.000 -0.000 -0.000 3/14112 670.0 0.459 0.459 0.085 0.000 -0.000 -0.000 3/14112 680.0 0.453 0.453 0.083 0.000 -0.000 -0.000 3/14112 690.0 0.446 0.446 0.082 0.000 -0.000 -0.000 3/14112 700.0 0.440 0.440 0.081 0.000 -0.000 -0.000 3/14112 710.0 0.434 0.434 0.080 0.000 -0.000 -0.000 3/14112 720.0 0.427 0.427 0.079 0.000 -0.000 -0.000 3/14112 730.0 0.422 0.422 0.078 0.000 -0.000 -0.000 3/14112 740.0 0.416 0.416 0.077 0.000 -0.000 -0.000 3/14112 750.0 0.410 0.410 0.076 0.000 -0.000 -0.000 3/14112 760.0 0.405 0.405 0.075 0.000 -0.000 -0.000 3/14112 770.0 0.400 0.400 0.074 0.000 -0.000 -0.000 3/14112 780.0 0.395 0.395 0.073 0.000 -0.000 -0.000 3/14112 790.0 0.390 0.390 0.072 0.000 -0.000 -0.000 3/14112 800.0 0.385 0.385 0.071 0.000 -0.000 -0.000 3/14112 810.0 0.380 0.380 0.070 0.000 -0.000 -0.000 3/14112 820.0 0.375 0.375 0.069 0.000 -0.000 -0.000 3/14112 830.0 0.371 0.371 0.068 0.000 -0.000 -0.000 3/14112 840.0 0.366 0.366 0.068 0.000 -0.000 -0.000 3/14112 850.0 0.362 0.362 0.067 0.000 -0.000 -0.000 3/14112 860.0 0.358 0.358 0.066 0.000 -0.000 -0.000 3/14112 870.0 0.354 0.354 0.065 0.000 -0.000 -0.000 3/14112 880.0 0.350 0.350 0.064 0.000 -0.000 -0.000 3/14112 890.0 0.346 0.346 0.064 0.000 -0.000 -0.000 3/14112 900.0 0.342 0.342 0.063 0.000 -0.000 -0.000 3/14112 910.0 0.338 0.338 0.062 0.000 -0.000 -0.000 3/14112 920.0 0.334 0.334 0.062 0.000 -0.000 -0.000 3/14112 930.0 0.331 0.331 0.061 0.000 -0.000 -0.000 3/14112 940.0 0.327 0.327 0.060 0.000 -0.000 -0.000 3/14112 950.0 0.324 0.324 0.060 0.000 -0.000 -0.000 3/14112 960.0 0.321 0.321 0.059 0.000 -0.000 -0.000 3/14112 970.0 0.317 0.317 0.058 0.000 -0.000 -0.000 3/14112 980.0 0.314 0.314 0.058 0.000 -0.000 -0.000 3/14112 990.0 0.311 0.311 0.057 0.000 -0.000 -0.000 3/14112 1000.0 0.308 0.308 0.057 0.000 -0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m14144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:55:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|