----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:16:04]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.943312819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.943312819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 2 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 *3 I 0.16245738259227 0.33754261740773 0.75000000000000 126.904 4 I 0.66245738259227 0.16245738259227 0.75000000000000 126.904 5 I 0.33754261740773 0.83754261740773 0.75000000000000 126.904 6 I 0.83754261740773 0.66245738259227 0.75000000000000 126.904 7 I 0.83754261740773 0.66245738259227 0.25000000000000 126.904 8 I 0.33754261740773 0.83754261740773 0.25000000000000 126.904 9 I 0.66245738259227 0.16245738259227 0.25000000000000 126.904 10 I 0.16245738259227 0.33754261740773 0.25000000000000 126.904 *11 Tl 0.68006216511058 0.88867053150275 0.50000000000000 204.383 12 Tl 0.31993783488942 0.11132946849725 0.50000000000000 204.383 13 Tl 0.61132946849725 0.81993783488942 0.00000000000000 204.383 14 Tl 0.11132946849725 0.68006216511058 0.50000000000000 204.383 15 Tl 0.88867053150275 0.31993783488942 0.50000000000000 204.383 16 Tl 0.18006216511058 0.61132946849725 0.00000000000000 204.383 17 Tl 0.81993783488942 0.38867053150275 0.00000000000000 204.383 18 Tl 0.38867053150275 0.18006216511058 0.00000000000000 204.383 *19 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 20 Tl 0.50000000000000 0.50000000000000 0.69243499224816 204.383 21 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 22 Tl 0.50000000000000 0.50000000000000 0.30756500775184 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.943312819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.943312819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 2 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 2 *3 I 0.16245738259227 0.33754261740773 0.75000000000000 126.904 > 3 4 I 0.66245738259227 0.16245738259227 0.75000000000000 126.904 > 4 5 I 0.33754261740773 0.83754261740773 0.75000000000000 126.904 > 5 6 I 0.83754261740773 0.66245738259227 0.75000000000000 126.904 > 6 7 I 0.83754261740773 0.66245738259227 0.25000000000000 126.904 > 7 8 I 0.33754261740773 0.83754261740773 0.25000000000000 126.904 > 8 9 I 0.66245738259227 0.16245738259227 0.25000000000000 126.904 > 9 10 I 0.16245738259227 0.33754261740773 0.25000000000000 126.904 > 10 *11 Tl 0.68006216511058 0.88867053150275 0.50000000000000 204.383 > 11 12 Tl 0.31993783488942 0.11132946849725 0.50000000000000 204.383 > 12 13 Tl 0.61132946849725 0.81993783488942 0.00000000000000 204.383 > 13 14 Tl 0.11132946849725 0.68006216511058 0.50000000000000 204.383 > 14 15 Tl 0.88867053150275 0.31993783488942 0.50000000000000 204.383 > 15 16 Tl 0.18006216511058 0.61132946849725 0.00000000000000 204.383 > 16 17 Tl 0.81993783488942 0.38867053150275 0.00000000000000 204.383 > 17 18 Tl 0.38867053150275 0.18006216511058 0.00000000000000 204.383 > 18 *19 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 > 19 20 Tl 0.50000000000000 0.50000000000000 0.69243499224816 204.383 > 20 21 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 > 21 22 Tl 0.50000000000000 0.50000000000000 0.30756500775184 204.383 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.886625639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.886625639999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 5 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 2 6 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 2 7 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 2 8 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 2 *9 I 0.08122869129614 0.16877130870386 0.75000000000000 126.904 > 3 10 I 0.58122869129614 0.16877130870386 0.75000000000000 126.904 > 3 11 I 0.08122869129614 0.66877130870386 0.75000000000000 126.904 > 3 12 I 0.58122869129614 0.66877130870386 0.75000000000000 126.904 > 3 13 I 0.33122869129614 0.08122869129614 0.75000000000000 126.904 > 4 14 I 0.83122869129614 0.08122869129614 0.75000000000000 126.904 > 4 15 I 0.33122869129614 0.58122869129614 0.75000000000000 126.904 > 4 16 I 0.83122869129614 0.58122869129614 0.75000000000000 126.904 > 4 17 I 0.16877130870386 0.41877130870386 0.75000000000000 126.904 > 5 18 I 0.66877130870386 0.41877130870386 0.75000000000000 126.904 > 5 19 I 0.16877130870386 0.91877130870386 0.75000000000000 126.904 > 5 20 I 0.66877130870386 0.91877130870386 0.75000000000000 126.904 > 5 21 I 0.41877130870386 0.33122869129614 0.75000000000000 126.904 > 6 22 I 0.91877130870386 0.33122869129614 0.75000000000000 126.904 > 6 23 I 0.41877130870386 0.83122869129614 0.75000000000000 126.904 > 6 24 I 0.91877130870386 0.83122869129614 0.75000000000000 126.904 > 6 25 I 0.41877130870386 0.33122869129614 0.25000000000000 126.904 > 7 26 I 0.91877130870386 0.33122869129614 0.25000000000000 126.904 > 7 27 I 0.41877130870386 0.83122869129614 0.25000000000000 126.904 > 7 28 I 0.91877130870386 0.83122869129614 0.25000000000000 126.904 > 7 29 I 0.16877130870386 0.41877130870386 0.25000000000000 126.904 > 8 30 I 0.66877130870386 0.41877130870386 0.25000000000000 126.904 > 8 31 I 0.16877130870386 0.91877130870386 0.25000000000000 126.904 > 8 32 I 0.66877130870386 0.91877130870386 0.25000000000000 126.904 > 8 33 I 0.33122869129614 0.08122869129614 0.25000000000000 126.904 > 9 34 I 0.83122869129614 0.08122869129614 0.25000000000000 126.904 > 9 35 I 0.33122869129614 0.58122869129614 0.25000000000000 126.904 > 9 36 I 0.83122869129614 0.58122869129614 0.25000000000000 126.904 > 9 37 I 0.08122869129614 0.16877130870386 0.25000000000000 126.904 > 10 38 I 0.58122869129614 0.16877130870386 0.25000000000000 126.904 > 10 39 I 0.08122869129614 0.66877130870386 0.25000000000000 126.904 > 10 40 I 0.58122869129614 0.66877130870386 0.25000000000000 126.904 > 10 *41 Tl 0.34003108255529 0.44433526575137 0.50000000000000 204.383 > 11 42 Tl 0.84003108255529 0.44433526575137 0.50000000000000 204.383 > 11 43 Tl 0.34003108255529 0.94433526575137 0.50000000000000 204.383 > 11 44 Tl 0.84003108255529 0.94433526575137 0.50000000000000 204.383 > 11 45 Tl 0.15996891744471 0.05566473424863 0.50000000000000 204.383 > 12 46 Tl 0.65996891744471 0.05566473424863 0.50000000000000 204.383 > 12 47 Tl 0.15996891744471 0.55566473424863 0.50000000000000 204.383 > 12 48 Tl 0.65996891744471 0.55566473424863 0.50000000000000 204.383 > 12 49 Tl 0.30566473424863 0.40996891744471 0.00000000000000 204.383 > 13 50 Tl 0.80566473424863 0.40996891744471 0.00000000000000 204.383 > 13 51 Tl 0.30566473424863 0.90996891744471 0.00000000000000 204.383 > 13 52 Tl 0.80566473424863 0.90996891744471 0.00000000000000 204.383 > 13 53 Tl 0.05566473424863 0.34003108255529 0.50000000000000 204.383 > 14 54 Tl 0.55566473424863 0.34003108255529 0.50000000000000 204.383 > 14 55 Tl 0.05566473424863 0.84003108255529 0.50000000000000 204.383 > 14 56 Tl 0.55566473424863 0.84003108255529 0.50000000000000 204.383 > 14 57 Tl 0.44433526575137 0.15996891744471 0.50000000000000 204.383 > 15 58 Tl 0.94433526575137 0.15996891744471 0.50000000000000 204.383 > 15 59 Tl 0.44433526575137 0.65996891744471 0.50000000000000 204.383 > 15 60 Tl 0.94433526575137 0.65996891744471 0.50000000000000 204.383 > 15 61 Tl 0.09003108255529 0.30566473424863 0.00000000000000 204.383 > 16 62 Tl 0.59003108255529 0.30566473424863 0.00000000000000 204.383 > 16 63 Tl 0.09003108255529 0.80566473424863 0.00000000000000 204.383 > 16 64 Tl 0.59003108255529 0.80566473424863 0.00000000000000 204.383 > 16 65 Tl 0.40996891744471 0.19433526575137 0.00000000000000 204.383 > 17 66 Tl 0.90996891744471 0.19433526575137 0.00000000000000 204.383 > 17 67 Tl 0.40996891744471 0.69433526575137 0.00000000000000 204.383 > 17 68 Tl 0.90996891744471 0.69433526575137 0.00000000000000 204.383 > 17 69 Tl 0.19433526575137 0.09003108255529 0.00000000000000 204.383 > 18 70 Tl 0.69433526575137 0.09003108255529 0.00000000000000 204.383 > 18 71 Tl 0.19433526575137 0.59003108255529 0.00000000000000 204.383 > 18 72 Tl 0.69433526575137 0.59003108255529 0.00000000000000 204.383 > 18 *73 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 > 19 74 Tl 0.50000000000000 0.00000000000000 0.80756500775184 204.383 > 19 75 Tl 0.00000000000000 0.50000000000000 0.80756500775184 204.383 > 19 76 Tl 0.50000000000000 0.50000000000000 0.80756500775184 204.383 > 19 77 Tl 0.25000000000000 0.25000000000000 0.69243499224816 204.383 > 20 78 Tl 0.75000000000000 0.25000000000000 0.69243499224816 204.383 > 20 79 Tl 0.25000000000000 0.75000000000000 0.69243499224816 204.383 > 20 80 Tl 0.75000000000000 0.75000000000000 0.69243499224816 204.383 > 20 81 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 > 21 82 Tl 0.50000000000000 0.00000000000000 0.19243499224816 204.383 > 21 83 Tl 0.00000000000000 0.50000000000000 0.19243499224816 204.383 > 21 84 Tl 0.50000000000000 0.50000000000000 0.19243499224816 204.383 > 21 85 Tl 0.25000000000000 0.25000000000000 0.30756500775184 204.383 > 22 86 Tl 0.75000000000000 0.25000000000000 0.30756500775184 204.383 > 22 87 Tl 0.25000000000000 0.75000000000000 0.30756500775184 204.383 > 22 88 Tl 0.75000000000000 0.75000000000000 0.30756500775184 204.383 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2439336 0.0000000 0.0000000 0.0000000 8.2439336 0.0000000 0.0000000 0.0000000 12.4149945 -------------------------- Born effective charges -------------------------- 1 Se -3.0750914 -0.1673390 0.0000000 0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 2 Se -3.0750914 0.1673390 0.0000000 -0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 3 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 4 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 5 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 6 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 7 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 8 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 9 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 10 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 11 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 12 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 13 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 14 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 15 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 16 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 17 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 18 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 19 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 20 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 21 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 22 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.416 Solver_block: 200 / 240 - Time: 0.417 Solver_block: 240 / 240 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.042 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:16:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:14]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.943312819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.943312819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 2 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 3 I 0.16245738259227 0.33754261740773 0.75000000000000 126.904 4 I 0.66245738259227 0.16245738259227 0.75000000000000 126.904 5 I 0.33754261740773 0.83754261740773 0.75000000000000 126.904 6 I 0.83754261740773 0.66245738259227 0.75000000000000 126.904 7 I 0.83754261740773 0.66245738259227 0.25000000000000 126.904 8 I 0.33754261740773 0.83754261740773 0.25000000000000 126.904 9 I 0.66245738259227 0.16245738259227 0.25000000000000 126.904 10 I 0.16245738259227 0.33754261740773 0.25000000000000 126.904 11 Tl 0.68006216511058 0.88867053150275 0.50000000000000 204.383 12 Tl 0.31993783488942 0.11132946849725 0.50000000000000 204.383 13 Tl 0.61132946849725 0.81993783488942 0.00000000000000 204.383 14 Tl 0.11132946849725 0.68006216511058 0.50000000000000 204.383 15 Tl 0.88867053150275 0.31993783488942 0.50000000000000 204.383 16 Tl 0.18006216511058 0.61132946849725 0.00000000000000 204.383 17 Tl 0.81993783488942 0.38867053150275 0.00000000000000 204.383 18 Tl 0.38867053150275 0.18006216511058 0.00000000000000 204.383 19 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 20 Tl 0.50000000000000 0.50000000000000 0.69243499224816 204.383 21 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 22 Tl 0.50000000000000 0.50000000000000 0.30756500775184 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.886625639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.886625639999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 5 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 5 6 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 5 7 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 5 8 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 5 9 I 0.08122869129614 0.16877130870386 0.75000000000000 126.904 > 9 10 I 0.58122869129614 0.16877130870386 0.75000000000000 126.904 > 9 11 I 0.08122869129614 0.66877130870386 0.75000000000000 126.904 > 9 12 I 0.58122869129614 0.66877130870386 0.75000000000000 126.904 > 9 13 I 0.33122869129614 0.08122869129614 0.75000000000000 126.904 > 13 14 I 0.83122869129614 0.08122869129614 0.75000000000000 126.904 > 13 15 I 0.33122869129614 0.58122869129614 0.75000000000000 126.904 > 13 16 I 0.83122869129614 0.58122869129614 0.75000000000000 126.904 > 13 17 I 0.16877130870386 0.41877130870386 0.75000000000000 126.904 > 17 18 I 0.66877130870386 0.41877130870386 0.75000000000000 126.904 > 17 19 I 0.16877130870386 0.91877130870386 0.75000000000000 126.904 > 17 20 I 0.66877130870386 0.91877130870386 0.75000000000000 126.904 > 17 21 I 0.41877130870386 0.33122869129614 0.75000000000000 126.904 > 21 22 I 0.91877130870386 0.33122869129614 0.75000000000000 126.904 > 21 23 I 0.41877130870386 0.83122869129614 0.75000000000000 126.904 > 21 24 I 0.91877130870386 0.83122869129614 0.75000000000000 126.904 > 21 25 I 0.41877130870386 0.33122869129614 0.25000000000000 126.904 > 25 26 I 0.91877130870386 0.33122869129614 0.25000000000000 126.904 > 25 27 I 0.41877130870386 0.83122869129614 0.25000000000000 126.904 > 25 28 I 0.91877130870386 0.83122869129614 0.25000000000000 126.904 > 25 29 I 0.16877130870386 0.41877130870386 0.25000000000000 126.904 > 29 30 I 0.66877130870386 0.41877130870386 0.25000000000000 126.904 > 29 31 I 0.16877130870386 0.91877130870386 0.25000000000000 126.904 > 29 32 I 0.66877130870386 0.91877130870386 0.25000000000000 126.904 > 29 33 I 0.33122869129614 0.08122869129614 0.25000000000000 126.904 > 33 34 I 0.83122869129614 0.08122869129614 0.25000000000000 126.904 > 33 35 I 0.33122869129614 0.58122869129614 0.25000000000000 126.904 > 33 36 I 0.83122869129614 0.58122869129614 0.25000000000000 126.904 > 33 37 I 0.08122869129614 0.16877130870386 0.25000000000000 126.904 > 37 38 I 0.58122869129614 0.16877130870386 0.25000000000000 126.904 > 37 39 I 0.08122869129614 0.66877130870386 0.25000000000000 126.904 > 37 40 I 0.58122869129614 0.66877130870386 0.25000000000000 126.904 > 37 41 Tl 0.34003108255529 0.44433526575137 0.50000000000000 204.383 > 41 42 Tl 0.84003108255529 0.44433526575137 0.50000000000000 204.383 > 41 43 Tl 0.34003108255529 0.94433526575137 0.50000000000000 204.383 > 41 44 Tl 0.84003108255529 0.94433526575137 0.50000000000000 204.383 > 41 45 Tl 0.15996891744471 0.05566473424863 0.50000000000000 204.383 > 45 46 Tl 0.65996891744471 0.05566473424863 0.50000000000000 204.383 > 45 47 Tl 0.15996891744471 0.55566473424863 0.50000000000000 204.383 > 45 48 Tl 0.65996891744471 0.55566473424863 0.50000000000000 204.383 > 45 49 Tl 0.30566473424863 0.40996891744471 0.00000000000000 204.383 > 49 50 Tl 0.80566473424863 0.40996891744471 0.00000000000000 204.383 > 49 51 Tl 0.30566473424863 0.90996891744471 0.00000000000000 204.383 > 49 52 Tl 0.80566473424863 0.90996891744471 0.00000000000000 204.383 > 49 53 Tl 0.05566473424863 0.34003108255529 0.50000000000000 204.383 > 53 54 Tl 0.55566473424863 0.34003108255529 0.50000000000000 204.383 > 53 55 Tl 0.05566473424863 0.84003108255529 0.50000000000000 204.383 > 53 56 Tl 0.55566473424863 0.84003108255529 0.50000000000000 204.383 > 53 57 Tl 0.44433526575137 0.15996891744471 0.50000000000000 204.383 > 57 58 Tl 0.94433526575137 0.15996891744471 0.50000000000000 204.383 > 57 59 Tl 0.44433526575137 0.65996891744471 0.50000000000000 204.383 > 57 60 Tl 0.94433526575137 0.65996891744471 0.50000000000000 204.383 > 57 61 Tl 0.09003108255529 0.30566473424863 0.00000000000000 204.383 > 61 62 Tl 0.59003108255529 0.30566473424863 0.00000000000000 204.383 > 61 63 Tl 0.09003108255529 0.80566473424863 0.00000000000000 204.383 > 61 64 Tl 0.59003108255529 0.80566473424863 0.00000000000000 204.383 > 61 65 Tl 0.40996891744471 0.19433526575137 0.00000000000000 204.383 > 65 66 Tl 0.90996891744471 0.19433526575137 0.00000000000000 204.383 > 65 67 Tl 0.40996891744471 0.69433526575137 0.00000000000000 204.383 > 65 68 Tl 0.90996891744471 0.69433526575137 0.00000000000000 204.383 > 65 69 Tl 0.19433526575137 0.09003108255529 0.00000000000000 204.383 > 69 70 Tl 0.69433526575137 0.09003108255529 0.00000000000000 204.383 > 69 71 Tl 0.19433526575137 0.59003108255529 0.00000000000000 204.383 > 69 72 Tl 0.69433526575137 0.59003108255529 0.00000000000000 204.383 > 69 73 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 > 73 74 Tl 0.50000000000000 0.00000000000000 0.80756500775184 204.383 > 73 75 Tl 0.00000000000000 0.50000000000000 0.80756500775184 204.383 > 73 76 Tl 0.50000000000000 0.50000000000000 0.80756500775184 204.383 > 73 77 Tl 0.25000000000000 0.25000000000000 0.69243499224816 204.383 > 77 78 Tl 0.75000000000000 0.25000000000000 0.69243499224816 204.383 > 77 79 Tl 0.25000000000000 0.75000000000000 0.69243499224816 204.383 > 77 80 Tl 0.75000000000000 0.75000000000000 0.69243499224816 204.383 > 77 81 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 > 81 82 Tl 0.50000000000000 0.00000000000000 0.19243499224816 204.383 > 81 83 Tl 0.00000000000000 0.50000000000000 0.19243499224816 204.383 > 81 84 Tl 0.50000000000000 0.50000000000000 0.19243499224816 204.383 > 81 85 Tl 0.25000000000000 0.25000000000000 0.30756500775184 204.383 > 85 86 Tl 0.75000000000000 0.25000000000000 0.30756500775184 204.383 > 85 87 Tl 0.25000000000000 0.75000000000000 0.30756500775184 204.383 > 85 88 Tl 0.75000000000000 0.75000000000000 0.30756500775184 204.383 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2439336 0.0000000 0.0000000 0.0000000 8.2439336 0.0000000 0.0000000 0.0000000 12.4149945 -------------------------- Born effective charges -------------------------- 1 Se -3.0750914 -0.1673390 0.0000000 0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 2 Se -3.0750914 0.1673390 0.0000000 -0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 3 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 4 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 5 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 6 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 7 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 8 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 9 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 10 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 11 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 12 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 13 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 14 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 15 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 16 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 17 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 18 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 19 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 20 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 21 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 22 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 ---------------------------------------------------------------------------- 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[ 9, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 07:16:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.943312819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.943312819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 2 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 3 I 0.16245738259227 0.33754261740773 0.75000000000000 126.904 4 I 0.66245738259227 0.16245738259227 0.75000000000000 126.904 5 I 0.33754261740773 0.83754261740773 0.75000000000000 126.904 6 I 0.83754261740773 0.66245738259227 0.75000000000000 126.904 7 I 0.83754261740773 0.66245738259227 0.25000000000000 126.904 8 I 0.33754261740773 0.83754261740773 0.25000000000000 126.904 9 I 0.66245738259227 0.16245738259227 0.25000000000000 126.904 10 I 0.16245738259227 0.33754261740773 0.25000000000000 126.904 11 Tl 0.68006216511058 0.88867053150275 0.50000000000000 204.383 12 Tl 0.31993783488942 0.11132946849725 0.50000000000000 204.383 13 Tl 0.61132946849725 0.81993783488942 0.00000000000000 204.383 14 Tl 0.11132946849725 0.68006216511058 0.50000000000000 204.383 15 Tl 0.88867053150275 0.31993783488942 0.50000000000000 204.383 16 Tl 0.18006216511058 0.61132946849725 0.00000000000000 204.383 17 Tl 0.81993783488942 0.38867053150275 0.00000000000000 204.383 18 Tl 0.38867053150275 0.18006216511058 0.00000000000000 204.383 19 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 20 Tl 0.50000000000000 0.50000000000000 0.69243499224816 204.383 21 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 22 Tl 0.50000000000000 0.50000000000000 0.30756500775184 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.886625639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.886625639999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.639211639999999 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 5 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 5 6 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 5 7 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 5 8 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 5 9 I 0.08122869129614 0.16877130870386 0.75000000000000 126.904 > 9 10 I 0.58122869129614 0.16877130870386 0.75000000000000 126.904 > 9 11 I 0.08122869129614 0.66877130870386 0.75000000000000 126.904 > 9 12 I 0.58122869129614 0.66877130870386 0.75000000000000 126.904 > 9 13 I 0.33122869129614 0.08122869129614 0.75000000000000 126.904 > 13 14 I 0.83122869129614 0.08122869129614 0.75000000000000 126.904 > 13 15 I 0.33122869129614 0.58122869129614 0.75000000000000 126.904 > 13 16 I 0.83122869129614 0.58122869129614 0.75000000000000 126.904 > 13 17 I 0.16877130870386 0.41877130870386 0.75000000000000 126.904 > 17 18 I 0.66877130870386 0.41877130870386 0.75000000000000 126.904 > 17 19 I 0.16877130870386 0.91877130870386 0.75000000000000 126.904 > 17 20 I 0.66877130870386 0.91877130870386 0.75000000000000 126.904 > 17 21 I 0.41877130870386 0.33122869129614 0.75000000000000 126.904 > 21 22 I 0.91877130870386 0.33122869129614 0.75000000000000 126.904 > 21 23 I 0.41877130870386 0.83122869129614 0.75000000000000 126.904 > 21 24 I 0.91877130870386 0.83122869129614 0.75000000000000 126.904 > 21 25 I 0.41877130870386 0.33122869129614 0.25000000000000 126.904 > 25 26 I 0.91877130870386 0.33122869129614 0.25000000000000 126.904 > 25 27 I 0.41877130870386 0.83122869129614 0.25000000000000 126.904 > 25 28 I 0.91877130870386 0.83122869129614 0.25000000000000 126.904 > 25 29 I 0.16877130870386 0.41877130870386 0.25000000000000 126.904 > 29 30 I 0.66877130870386 0.41877130870386 0.25000000000000 126.904 > 29 31 I 0.16877130870386 0.91877130870386 0.25000000000000 126.904 > 29 32 I 0.66877130870386 0.91877130870386 0.25000000000000 126.904 > 29 33 I 0.33122869129614 0.08122869129614 0.25000000000000 126.904 > 33 34 I 0.83122869129614 0.08122869129614 0.25000000000000 126.904 > 33 35 I 0.33122869129614 0.58122869129614 0.25000000000000 126.904 > 33 36 I 0.83122869129614 0.58122869129614 0.25000000000000 126.904 > 33 37 I 0.08122869129614 0.16877130870386 0.25000000000000 126.904 > 37 38 I 0.58122869129614 0.16877130870386 0.25000000000000 126.904 > 37 39 I 0.08122869129614 0.66877130870386 0.25000000000000 126.904 > 37 40 I 0.58122869129614 0.66877130870386 0.25000000000000 126.904 > 37 41 Tl 0.34003108255529 0.44433526575137 0.50000000000000 204.383 > 41 42 Tl 0.84003108255529 0.44433526575137 0.50000000000000 204.383 > 41 43 Tl 0.34003108255529 0.94433526575137 0.50000000000000 204.383 > 41 44 Tl 0.84003108255529 0.94433526575137 0.50000000000000 204.383 > 41 45 Tl 0.15996891744471 0.05566473424863 0.50000000000000 204.383 > 45 46 Tl 0.65996891744471 0.05566473424863 0.50000000000000 204.383 > 45 47 Tl 0.15996891744471 0.55566473424863 0.50000000000000 204.383 > 45 48 Tl 0.65996891744471 0.55566473424863 0.50000000000000 204.383 > 45 49 Tl 0.30566473424863 0.40996891744471 0.00000000000000 204.383 > 49 50 Tl 0.80566473424863 0.40996891744471 0.00000000000000 204.383 > 49 51 Tl 0.30566473424863 0.90996891744471 0.00000000000000 204.383 > 49 52 Tl 0.80566473424863 0.90996891744471 0.00000000000000 204.383 > 49 53 Tl 0.05566473424863 0.34003108255529 0.50000000000000 204.383 > 53 54 Tl 0.55566473424863 0.34003108255529 0.50000000000000 204.383 > 53 55 Tl 0.05566473424863 0.84003108255529 0.50000000000000 204.383 > 53 56 Tl 0.55566473424863 0.84003108255529 0.50000000000000 204.383 > 53 57 Tl 0.44433526575137 0.15996891744471 0.50000000000000 204.383 > 57 58 Tl 0.94433526575137 0.15996891744471 0.50000000000000 204.383 > 57 59 Tl 0.44433526575137 0.65996891744471 0.50000000000000 204.383 > 57 60 Tl 0.94433526575137 0.65996891744471 0.50000000000000 204.383 > 57 61 Tl 0.09003108255529 0.30566473424863 0.00000000000000 204.383 > 61 62 Tl 0.59003108255529 0.30566473424863 0.00000000000000 204.383 > 61 63 Tl 0.09003108255529 0.80566473424863 0.00000000000000 204.383 > 61 64 Tl 0.59003108255529 0.80566473424863 0.00000000000000 204.383 > 61 65 Tl 0.40996891744471 0.19433526575137 0.00000000000000 204.383 > 65 66 Tl 0.90996891744471 0.19433526575137 0.00000000000000 204.383 > 65 67 Tl 0.40996891744471 0.69433526575137 0.00000000000000 204.383 > 65 68 Tl 0.90996891744471 0.69433526575137 0.00000000000000 204.383 > 65 69 Tl 0.19433526575137 0.09003108255529 0.00000000000000 204.383 > 69 70 Tl 0.69433526575137 0.09003108255529 0.00000000000000 204.383 > 69 71 Tl 0.19433526575137 0.59003108255529 0.00000000000000 204.383 > 69 72 Tl 0.69433526575137 0.59003108255529 0.00000000000000 204.383 > 69 73 Tl 0.00000000000000 0.00000000000000 0.80756500775184 204.383 > 73 74 Tl 0.50000000000000 0.00000000000000 0.80756500775184 204.383 > 73 75 Tl 0.00000000000000 0.50000000000000 0.80756500775184 204.383 > 73 76 Tl 0.50000000000000 0.50000000000000 0.80756500775184 204.383 > 73 77 Tl 0.25000000000000 0.25000000000000 0.69243499224816 204.383 > 77 78 Tl 0.75000000000000 0.25000000000000 0.69243499224816 204.383 > 77 79 Tl 0.25000000000000 0.75000000000000 0.69243499224816 204.383 > 77 80 Tl 0.75000000000000 0.75000000000000 0.69243499224816 204.383 > 77 81 Tl 0.00000000000000 0.00000000000000 0.19243499224816 204.383 > 81 82 Tl 0.50000000000000 0.00000000000000 0.19243499224816 204.383 > 81 83 Tl 0.00000000000000 0.50000000000000 0.19243499224816 204.383 > 81 84 Tl 0.50000000000000 0.50000000000000 0.19243499224816 204.383 > 81 85 Tl 0.25000000000000 0.25000000000000 0.30756500775184 204.383 > 85 86 Tl 0.75000000000000 0.25000000000000 0.30756500775184 204.383 > 85 87 Tl 0.25000000000000 0.75000000000000 0.30756500775184 204.383 > 85 88 Tl 0.75000000000000 0.75000000000000 0.30756500775184 204.383 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2439336 0.0000000 0.0000000 0.0000000 8.2439336 0.0000000 0.0000000 0.0000000 12.4149945 -------------------------- Born effective charges -------------------------- 1 Se -3.0750914 -0.1673390 0.0000000 0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 2 Se -3.0750914 0.1673390 0.0000000 -0.1673390 -3.0750914 0.0000000 0.0000000 0.0000000 -6.4046014 3 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 4 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 5 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 6 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 7 I -2.2218598 -0.3193867 -0.4470668 -0.3193867 -2.2218598 -0.4470668 -0.4279821 -0.4279821 -1.7010809 8 I -2.2218598 0.3193867 0.4470668 0.3193867 -2.2218598 -0.4470668 0.4279821 -0.4279821 -1.7010809 9 I -2.2218598 0.3193867 -0.4470668 0.3193867 -2.2218598 0.4470668 -0.4279821 0.4279821 -1.7010809 10 I -2.2218598 -0.3193867 0.4470668 -0.3193867 -2.2218598 0.4470668 0.4279821 0.4279821 -1.7010809 11 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 12 Tl 2.2192602 0.1216531 0.0000000 0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 13 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 14 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 15 Tl 1.7462596 -0.0067859 0.0000000 -0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 16 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 17 Tl 2.2192602 -0.1216531 0.0000000 -0.0067859 1.7462596 0.0000000 0.0000000 0.0000000 2.3783575 18 Tl 1.7462596 0.0067859 0.0000000 0.1216531 2.2192602 0.0000000 0.0000000 0.0000000 2.3783575 19 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 20 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 21 Tl 2.0157456 0.0477617 0.0000000 -0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 22 Tl 2.0157456 -0.0477617 0.0000000 0.0477617 2.0157456 0.0000000 0.0000000 0.0000000 1.8477475 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] 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: 0.45, Number of G-points: 281, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 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 0.376 ( 0.000 0.000 0.000) 0.000 0.376 ( 0.000 0.000 0.000) 0.000 0.537 ( 0.000 0.000 0.000) 0.000 0.537 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 10.396 0.000 0.000) 10.396 0.218 ( 10.818 0.000 0.000) 10.818 0.350 ( 18.268 0.000 0.000) 18.268 0.433 ( 4.969 0.000 0.000) 4.969 0.453 ( 7.225 0.000 0.000) 7.225 0.574 ( 3.081 0.000 0.000) 3.081 0.596 ( 5.652 0.000 0.000) 5.652 0.794 ( -1.951 0.000 0.000) 1.951 0.837 ( 1.421 0.000 0.000) 1.421 0.900 ( -1.109 0.000 0.000) 1.109 0.901 ( 2.290 0.000 0.000) 2.290 0.903 ( 2.536 0.000 0.000) 2.536 0.914 ( -0.288 0.000 0.000) 0.288 0.925 ( -0.355 0.000 0.000) 0.355 0.970 ( 1.164 0.000 0.000) 1.164 0.978 ( 0.618 0.000 0.000) 0.618 0.999 ( 2.707 0.000 0.000) 2.707 0.999 ( 4.065 0.000 0.000) 4.065 1.026 ( -2.283 0.000 0.000) 2.283 1.044 ( -0.112 0.000 0.000) 0.112 1.095 ( -3.236 0.000 0.000) 3.236 1.096 ( -0.599 0.000 0.000) 0.599 1.126 ( -0.378 0.000 0.000) 0.378 1.131 ( -1.687 0.000 0.000) 1.687 1.379 ( -7.503 0.000 0.000) 7.503 1.379 ( -3.095 0.000 0.000) 3.095 1.381 ( -1.694 0.000 0.000) 1.694 1.397 ( -1.371 0.000 0.000) 1.371 1.455 ( -2.011 0.000 0.000) 2.011 1.483 ( -0.471 0.000 0.000) 0.471 1.562 ( -0.911 0.000 0.000) 0.911 1.587 ( -5.285 0.000 0.000) 5.285 1.613 ( -4.588 0.000 0.000) 4.588 1.629 ( 0.515 0.000 0.000) 0.515 1.674 ( 1.634 0.000 0.000) 1.634 1.696 ( 0.939 0.000 0.000) 0.939 1.724 ( 2.279 0.000 0.000) 2.279 1.731 ( 1.476 0.000 0.000) 1.476 1.764 ( 0.505 0.000 0.000) 0.505 1.786 ( 3.933 0.000 0.000) 3.933 1.791 ( 0.756 0.000 0.000) 0.756 1.858 ( 1.730 0.000 0.000) 1.730 1.882 ( 1.099 0.000 0.000) 1.099 1.884 ( 0.257 0.000 0.000) 0.257 1.953 ( -1.744 0.000 0.000) 1.744 1.960 ( 1.995 0.000 0.000) 1.995 1.991 ( 1.363 0.000 0.000) 1.363 2.043 ( 2.241 0.000 0.000) 2.241 2.135 ( -0.161 0.000 0.000) 0.161 2.143 ( -0.616 0.000 0.000) 0.616 2.160 ( -0.367 0.000 0.000) 0.367 2.171 ( 0.531 0.000 0.000) 0.531 2.176 ( 0.893 0.000 0.000) 0.893 2.186 ( 0.364 0.000 0.000) 0.364 2.203 ( -0.653 0.000 0.000) 0.653 2.229 ( 0.430 0.000 0.000) 0.430 2.246 ( -3.189 0.000 0.000) 3.189 2.371 ( -2.171 0.000 0.000) 2.171 2.528 ( 1.185 0.000 0.000) 1.185 2.693 ( -1.100 0.000 0.000) 1.100 3.448 ( 0.508 0.000 0.000) 0.508 3.462 ( 1.571 0.000 0.000) 1.571 3.490 ( 2.934 0.000 0.000) 2.934 3.659 ( 0.129 0.000 0.000) 0.129 3.663 ( 0.008 0.000 0.000) 0.008 3.748 ( -0.919 0.000 0.000) 0.919 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 8.106 0.000 0.000) 8.106 0.397 ( 8.448 0.000 0.000) 8.448 0.510 ( 2.080 0.000 0.000) 2.080 0.603 ( -0.297 0.000 0.000) 0.297 0.608 ( 8.732 0.000 0.000) 8.732 0.675 ( 14.747 0.000 0.000) 14.747 0.715 ( 6.300 0.000 0.000) 6.300 0.790 ( 2.752 0.000 0.000) 2.752 0.850 ( -0.211 0.000 0.000) 0.211 0.875 ( -2.952 0.000 0.000) 2.952 0.906 ( -0.741 0.000 0.000) 0.741 0.913 ( 0.123 0.000 0.000) 0.123 0.941 ( 0.465 0.000 0.000) 0.465 0.952 ( 2.881 0.000 0.000) 2.881 0.979 ( -1.837 0.000 0.000) 1.837 0.996 ( 0.976 0.000 0.000) 0.976 1.000 ( 1.949 0.000 0.000) 1.949 1.012 ( -1.747 0.000 0.000) 1.747 1.016 ( -4.423 0.000 0.000) 4.423 1.062 ( 4.514 0.000 0.000) 4.514 1.076 ( -1.574 0.000 0.000) 1.574 1.081 ( -3.736 0.000 0.000) 3.736 1.101 ( -2.542 0.000 0.000) 2.542 1.130 ( 7.322 0.000 0.000) 7.322 1.282 ( -1.851 0.000 0.000) 1.851 1.314 ( -5.779 0.000 0.000) 5.779 1.318 ( -3.204 0.000 0.000) 3.204 1.377 ( -0.243 0.000 0.000) 0.243 1.404 ( -4.874 0.000 0.000) 4.874 1.458 ( -0.631 0.000 0.000) 0.631 1.516 ( -5.911 0.000 0.000) 5.911 1.524 ( 0.027 0.000 0.000) 0.027 1.535 ( -1.689 0.000 0.000) 1.689 1.607 ( -2.789 0.000 0.000) 2.789 1.702 ( 1.227 0.000 0.000) 1.227 1.716 ( 1.250 0.000 0.000) 1.250 1.748 ( -1.474 0.000 0.000) 1.474 1.750 ( 0.400 0.000 0.000) 0.400 1.765 ( 1.632 0.000 0.000) 1.632 1.791 ( -0.364 0.000 0.000) 0.364 1.871 ( 4.449 0.000 0.000) 4.449 1.891 ( 1.456 0.000 0.000) 1.456 1.897 ( 1.391 0.000 0.000) 1.391 1.923 ( 1.958 0.000 0.000) 1.958 1.931 ( -0.364 0.000 0.000) 0.364 2.007 ( -0.321 0.000 0.000) 0.321 2.012 ( 3.317 0.000 0.000) 3.317 2.086 ( 2.288 0.000 0.000) 2.288 2.120 ( -1.878 0.000 0.000) 1.878 2.130 ( -0.216 0.000 0.000) 0.216 2.153 ( -0.112 0.000 0.000) 0.112 2.174 ( -0.282 0.000 0.000) 0.282 2.182 ( -2.877 0.000 0.000) 2.877 2.185 ( -1.276 0.000 0.000) 1.276 2.200 ( 1.477 0.000 0.000) 1.477 2.202 ( 1.595 0.000 0.000) 1.595 2.234 ( -0.034 0.000 0.000) 0.034 2.316 ( -3.490 0.000 0.000) 3.490 2.566 ( 2.653 0.000 0.000) 2.653 2.663 ( -2.072 0.000 0.000) 2.072 3.459 ( 0.663 0.000 0.000) 0.663 3.472 ( 0.090 0.000 0.000) 0.090 3.577 ( 5.152 0.000 0.000) 5.152 3.661 ( 0.135 0.000 0.000) 0.135 3.663 ( 0.011 0.000 0.000) 0.011 3.720 ( -2.208 0.000 0.000) 2.208 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -3.880 0.000 0.000) 3.880 0.492 ( 3.880 0.000 0.000) 3.880 0.532 ( -5.937 0.000 0.000) 5.937 0.532 ( 5.937 0.000 0.000) 5.937 0.765 ( -7.771 0.000 0.000) 7.771 0.765 ( 7.771 0.000 0.000) 7.771 0.807 ( -3.078 0.000 0.000) 3.078 0.807 ( 3.078 0.000 0.000) 3.078 0.879 ( -5.855 0.000 0.000) 5.855 0.879 ( 5.855 0.000 0.000) 5.855 0.914 ( -0.378 0.000 0.000) 0.378 0.914 ( 0.378 0.000 0.000) 0.378 0.919 ( -7.995 0.000 0.000) 7.995 0.919 ( 7.995 0.000 0.000) 7.995 0.976 ( -1.464 0.000 0.000) 1.464 0.976 ( 1.464 0.000 0.000) 1.464 1.005 ( -3.149 0.000 0.000) 3.149 1.005 ( 3.149 0.000 0.000) 3.149 1.036 ( -2.877 0.000 0.000) 2.877 1.036 ( 2.877 0.000 0.000) 2.877 1.039 ( -2.185 0.000 0.000) 2.185 1.039 ( 2.185 0.000 0.000) 2.185 1.181 ( -7.477 0.000 0.000) 7.477 1.181 ( 7.477 0.000 0.000) 7.477 1.251 ( -4.775 0.000 0.000) 4.775 1.251 ( 4.775 0.000 0.000) 4.775 1.308 ( -3.889 0.000 0.000) 3.889 1.308 ( 3.889 0.000 0.000) 3.889 1.411 ( -4.314 0.000 0.000) 4.314 1.411 ( 4.314 0.000 0.000) 4.314 1.493 ( -2.850 0.000 0.000) 2.850 1.493 ( 2.850 0.000 0.000) 2.850 1.550 ( -2.507 0.000 0.000) 2.507 1.550 ( 2.507 0.000 0.000) 2.507 1.723 ( -1.147 0.000 0.000) 1.147 1.723 ( 1.147 0.000 0.000) 1.147 1.740 ( -1.194 0.000 0.000) 1.194 1.740 ( 1.194 0.000 0.000) 1.194 1.783 ( -0.506 0.000 0.000) 0.506 1.783 ( 0.506 0.000 0.000) 0.506 1.908 ( -0.278 0.000 0.000) 0.278 1.908 ( 0.278 0.000 0.000) 0.278 1.928 ( -1.277 0.000 0.000) 1.277 1.928 ( 1.277 0.000 0.000) 1.277 1.967 ( -3.432 0.000 0.000) 3.432 1.967 ( 3.432 0.000 0.000) 3.432 2.073 ( -3.047 0.000 0.000) 3.047 2.073 ( 3.047 0.000 0.000) 3.047 2.122 ( -1.293 0.000 0.000) 1.293 2.122 ( 1.293 0.000 0.000) 1.293 2.161 ( -0.839 0.000 0.000) 0.839 2.161 ( 0.838 0.000 0.000) 0.838 2.161 ( -0.838 0.000 0.000) 0.838 2.161 ( 0.839 0.000 0.000) 0.839 2.224 ( -1.028 0.000 0.000) 1.028 2.224 ( 1.028 0.000 0.000) 1.028 2.249 ( -3.342 0.000 0.000) 3.342 2.249 ( 3.342 0.000 0.000) 3.342 2.618 ( -2.752 0.000 0.000) 2.752 2.618 ( 2.752 0.000 0.000) 2.752 3.469 ( -0.379 0.000 0.000) 0.379 3.469 ( 0.379 0.000 0.000) 0.379 3.663 ( -3.902 0.000 0.000) 3.902 3.663 ( 3.902 0.000 0.000) 3.902 3.663 ( -0.047 0.000 0.000) 0.047 3.663 ( 0.047 0.000 0.000) 0.047 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 6.520 6.520 0.000) 9.220 0.286 ( 6.757 6.757 0.000) 9.555 0.394 ( 0.514 0.514 0.000) 0.726 0.479 ( 11.071 11.071 0.000) 15.657 0.558 ( 6.181 6.181 0.000) 8.741 0.584 ( 1.929 1.929 0.000) 2.728 0.656 ( 4.402 4.402 0.000) 6.225 0.818 ( 1.803 1.803 0.000) 2.550 0.844 ( 0.982 0.982 0.000) 1.389 0.887 ( 0.027 0.027 0.000) 0.038 0.899 ( -0.181 -0.181 0.000) 0.255 0.900 ( -1.933 -1.933 0.000) 2.734 0.926 ( 0.266 0.266 0.000) 0.376 0.931 ( 1.708 1.708 0.000) 2.416 0.982 ( 0.836 0.836 0.000) 1.183 0.993 ( -2.285 -2.285 0.000) 3.232 0.993 ( 1.024 1.024 0.000) 1.448 1.009 ( 1.921 1.921 0.000) 2.717 1.031 ( 2.348 2.348 0.000) 3.320 1.052 ( -4.372 -4.372 0.000) 6.183 1.061 ( 2.170 2.170 0.000) 3.068 1.092 ( -0.459 -0.459 0.000) 0.649 1.119 ( -0.272 -0.272 0.000) 0.384 1.123 ( -1.120 -1.120 0.000) 1.584 1.325 ( -4.371 -4.371 0.000) 6.182 1.338 ( -3.016 -3.016 0.000) 4.265 1.373 ( -1.136 -1.136 0.000) 1.606 1.399 ( -0.633 -0.633 0.000) 0.895 1.440 ( -3.059 -3.059 0.000) 4.326 1.478 ( 0.617 0.617 0.000) 0.873 1.559 ( -1.432 -1.432 0.000) 2.025 1.561 ( -3.065 -3.065 0.000) 4.335 1.594 ( -1.946 -1.946 0.000) 2.752 1.648 ( 0.805 0.805 0.000) 1.139 1.686 ( 0.970 0.970 0.000) 1.372 1.689 ( 0.787 0.787 0.000) 1.114 1.731 ( 0.853 0.853 0.000) 1.206 1.766 ( 0.527 0.527 0.000) 0.746 1.777 ( 2.596 2.596 0.000) 3.671 1.783 ( -0.294 -0.294 0.000) 0.416 1.794 ( 0.858 0.858 0.000) 1.213 1.823 ( -0.304 -0.304 0.000) 0.430 1.853 ( -1.205 -1.205 0.000) 1.704 1.890 ( -0.057 -0.057 0.000) 0.081 1.943 ( -1.254 -1.254 0.000) 1.774 1.993 ( 0.094 0.094 0.000) 0.133 1.994 ( 3.070 3.070 0.000) 4.342 2.080 ( 2.277 2.277 0.000) 3.221 2.116 ( -0.979 -0.979 0.000) 1.385 2.145 ( -0.028 -0.028 0.000) 0.040 2.165 ( -0.012 -0.012 0.000) 0.017 2.172 ( 0.477 0.477 0.000) 0.675 2.173 ( -0.055 -0.055 0.000) 0.078 2.189 ( 0.393 0.393 0.000) 0.556 2.205 ( -0.574 -0.574 0.000) 0.811 2.224 ( -2.190 -2.190 0.000) 3.097 2.229 ( 0.018 0.018 0.000) 0.026 2.358 ( -1.421 -1.421 0.000) 2.009 2.527 ( 0.377 0.377 0.000) 0.533 2.680 ( -1.284 -1.284 0.000) 1.816 3.468 ( 1.675 1.675 0.000) 2.368 3.499 ( 1.148 1.148 0.000) 1.623 3.500 ( 2.793 2.793 0.000) 3.950 3.659 ( 0.049 0.049 0.000) 0.070 3.663 ( -0.029 -0.029 0.000) 0.041 3.735 ( -1.024 -1.024 0.000) 1.448 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 6.142 1.622 0.000) 6.353 0.434 ( 8.393 1.698 0.000) 8.563 0.446 ( 3.750 -4.173 0.000) 5.610 0.613 ( 1.990 1.448 0.000) 2.461 0.655 ( 4.168 3.330 0.000) 5.335 0.675 ( 3.339 2.773 0.000) 4.340 0.737 ( 7.656 2.093 0.000) 7.937 0.829 ( -3.647 -3.432 0.000) 5.008 0.832 ( -5.111 -4.452 0.000) 6.778 0.866 ( 3.828 4.811 0.000) 6.149 0.901 ( 0.600 0.446 0.000) 0.748 0.922 ( 3.044 -0.955 0.000) 3.190 0.929 ( -0.001 0.914 0.000) 0.914 0.953 ( -0.440 0.002 0.000) 0.440 0.966 ( -0.251 -0.523 0.000) 0.580 0.973 ( -2.126 -2.195 0.000) 3.056 1.005 ( 1.627 0.435 0.000) 1.684 1.015 ( 1.693 1.563 0.000) 2.304 1.028 ( -1.645 0.725 0.000) 1.797 1.072 ( -2.283 0.419 0.000) 2.321 1.074 ( -1.447 -0.101 0.000) 1.450 1.080 ( 4.223 2.119 0.000) 4.725 1.125 ( -0.337 0.977 0.000) 1.033 1.155 ( 5.769 2.016 0.000) 6.111 1.252 ( -2.328 -2.356 0.000) 3.312 1.284 ( -2.606 -2.716 0.000) 3.763 1.324 ( -4.318 -0.063 0.000) 4.319 1.391 ( 0.698 1.277 0.000) 1.456 1.406 ( 0.442 -2.901 0.000) 2.934 1.431 ( -7.149 1.462 0.000) 7.297 1.499 ( -2.153 -2.509 0.000) 3.306 1.538 ( -4.162 1.890 0.000) 4.571 1.544 ( 0.786 -0.661 0.000) 1.027 1.633 ( -2.051 2.603 0.000) 3.314 1.704 ( 0.944 0.018 0.000) 0.944 1.717 ( 1.726 0.145 0.000) 1.732 1.752 ( 0.114 0.351 0.000) 0.370 1.768 ( -0.727 1.519 0.000) 1.684 1.769 ( -0.793 0.531 0.000) 0.954 1.781 ( -0.737 -0.791 0.000) 1.081 1.829 ( 3.123 -3.131 0.000) 4.422 1.866 ( 1.700 -3.016 0.000) 3.462 1.868 ( 3.437 -2.584 0.000) 4.300 1.895 ( 0.615 -1.829 0.000) 1.930 1.917 ( -1.370 -1.049 0.000) 1.725 1.978 ( -1.909 -2.237 0.000) 2.941 2.055 ( 3.057 3.304 0.000) 4.501 2.109 ( 0.725 -0.695 0.000) 1.004 2.117 ( 1.286 1.228 0.000) 1.778 2.133 ( -1.269 1.142 0.000) 1.707 2.157 ( -0.347 0.321 0.000) 0.473 2.168 ( -0.341 -0.530 0.000) 0.630 2.179 ( -2.089 -0.586 0.000) 2.169 2.182 ( -1.722 -0.522 0.000) 1.800 2.195 ( 1.395 -0.423 0.000) 1.458 2.207 ( 1.779 0.602 0.000) 1.878 2.228 ( -0.195 -0.582 0.000) 0.613 2.316 ( -2.989 -0.063 0.000) 2.990 2.552 ( 2.237 -1.031 0.000) 2.463 2.648 ( -2.182 -1.572 0.000) 2.689 3.488 ( 0.762 2.728 0.000) 2.833 3.506 ( -0.038 2.593 0.000) 2.593 3.582 ( 4.855 0.767 0.000) 4.915 3.660 ( 0.064 -0.102 0.000) 0.120 3.662 ( -0.038 -0.116 0.000) 0.122 3.710 ( -1.787 -0.793 0.000) 1.955 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -1.352 -2.195 0.000) 2.578 0.478 ( 1.352 -2.195 0.000) 2.578 0.574 ( -5.839 2.489 0.000) 6.347 0.574 ( 5.839 2.489 0.000) 6.347 0.732 ( -4.713 -4.980 0.000) 6.857 0.732 ( 4.713 -4.980 0.000) 6.857 0.733 ( -4.881 -2.161 0.000) 5.338 0.733 ( 4.881 -2.161 0.000) 5.338 0.887 ( -5.187 0.308 0.000) 5.196 0.887 ( 5.187 0.308 0.000) 5.196 0.920 ( -0.975 0.753 0.000) 1.231 0.920 ( 0.975 0.753 0.000) 1.231 0.933 ( -2.038 1.026 0.000) 2.282 0.933 ( 2.038 1.026 0.000) 2.282 0.986 ( -2.209 0.734 0.000) 2.328 0.986 ( 2.209 0.734 0.000) 2.328 1.002 ( -3.169 0.296 0.000) 3.183 1.002 ( 3.169 0.296 0.000) 3.183 1.041 ( -1.994 0.087 0.000) 1.995 1.041 ( 1.994 0.087 0.000) 1.995 1.077 ( -4.086 2.828 0.000) 4.969 1.077 ( 4.086 2.828 0.000) 4.969 1.201 ( -6.560 1.782 0.000) 6.797 1.201 ( 6.560 1.782 0.000) 6.797 1.236 ( -2.951 -1.643 0.000) 3.377 1.236 ( 2.951 -1.643 0.000) 3.377 1.300 ( -4.836 -0.282 0.000) 4.844 1.300 ( 4.836 -0.282 0.000) 4.844 1.446 ( -3.091 -3.645 0.000) 4.779 1.446 ( 3.091 -3.645 0.000) 4.779 1.447 ( -4.886 3.574 0.000) 6.053 1.447 ( 4.886 3.574 0.000) 6.053 1.583 ( -2.830 2.009 0.000) 3.470 1.583 ( 2.830 2.009 0.000) 3.470 1.726 ( -1.538 0.134 0.000) 1.543 1.726 ( 1.538 0.134 0.000) 1.543 1.747 ( -1.440 0.617 0.000) 1.567 1.747 ( 1.440 0.617 0.000) 1.567 1.773 ( -0.401 -0.867 0.000) 0.955 1.773 ( 0.401 -0.867 0.000) 0.955 1.881 ( -2.241 -3.226 0.000) 3.928 1.881 ( 2.241 -3.226 0.000) 3.928 1.895 ( -0.996 -2.824 0.000) 2.994 1.895 ( 0.996 -2.824 0.000) 2.994 1.931 ( -2.852 -2.344 0.000) 3.691 1.931 ( 2.852 -2.344 0.000) 3.691 2.101 ( -2.042 2.302 0.000) 3.078 2.101 ( 2.042 2.302 0.000) 3.078 2.129 ( -0.749 -0.012 0.000) 0.749 2.129 ( 0.749 -0.012 0.000) 0.749 2.156 ( -0.287 -0.251 0.000) 0.381 2.156 ( 0.287 -0.251 0.000) 0.381 2.159 ( -0.504 -0.207 0.000) 0.545 2.159 ( 0.504 -0.207 0.000) 0.545 2.218 ( -0.971 -0.633 0.000) 1.159 2.218 ( 0.971 -0.633 0.000) 1.159 2.256 ( -3.208 0.631 0.000) 3.269 2.256 ( 3.208 0.631 0.000) 3.269 2.601 ( -2.727 -1.587 0.000) 3.155 2.601 ( 2.727 -1.587 0.000) 3.155 3.500 ( -0.532 2.715 0.000) 2.767 3.500 ( 0.532 2.715 0.000) 2.767 3.661 ( -0.050 -0.169 0.000) 0.176 3.661 ( 0.050 -0.169 0.000) 0.176 3.662 ( -3.485 0.016 0.000) 3.485 3.662 ( 3.485 0.016 0.000) 3.485 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -1.067 -1.067 0.000) 1.510 0.440 ( -0.101 -0.101 0.000) 0.143 0.440 ( 0.789 0.789 0.000) 1.115 0.635 ( -3.759 -3.759 0.000) 5.316 0.705 ( 1.669 1.669 0.000) 2.360 0.732 ( -1.761 -1.761 0.000) 2.490 0.744 ( 2.671 2.671 0.000) 3.778 0.747 ( -3.517 -3.517 0.000) 4.974 0.804 ( 5.084 5.084 0.000) 7.189 0.891 ( 0.245 0.245 0.000) 0.347 0.919 ( 1.364 1.364 0.000) 1.929 0.942 ( -0.440 -0.440 0.000) 0.623 0.945 ( -1.029 -1.029 0.000) 1.456 0.948 ( 0.928 0.928 0.000) 1.312 0.963 ( 0.378 0.378 0.000) 0.535 0.989 ( 3.897 3.897 0.000) 5.511 1.017 ( 0.965 0.965 0.000) 1.365 1.027 ( -0.895 -0.895 0.000) 1.265 1.041 ( 1.455 1.455 0.000) 2.058 1.068 ( -0.797 -0.797 0.000) 1.127 1.086 ( -0.114 -0.114 0.000) 0.162 1.128 ( 2.009 2.009 0.000) 2.840 1.173 ( 5.446 5.446 0.000) 7.702 1.180 ( 0.512 0.512 0.000) 0.724 1.203 ( -2.707 -2.707 0.000) 3.828 1.233 ( -2.631 -2.631 0.000) 3.721 1.297 ( -2.464 -2.464 0.000) 3.485 1.359 ( -0.996 -0.996 0.000) 1.409 1.435 ( -3.902 -3.902 0.000) 5.519 1.440 ( 4.117 4.117 0.000) 5.822 1.448 ( -2.512 -2.512 0.000) 3.553 1.533 ( 1.784 1.784 0.000) 2.523 1.562 ( -0.001 -0.001 0.000) 0.002 1.663 ( -0.883 -0.883 0.000) 1.248 1.704 ( 0.246 0.246 0.000) 0.348 1.718 ( 0.606 0.606 0.000) 0.858 1.744 ( -1.024 -1.024 0.000) 1.449 1.768 ( -0.561 -0.561 0.000) 0.794 1.780 ( -1.132 -1.132 0.000) 1.601 1.781 ( -0.126 -0.126 0.000) 0.178 1.810 ( -0.929 -0.929 0.000) 1.314 1.815 ( -0.559 -0.559 0.000) 0.791 1.821 ( 0.137 0.137 0.000) 0.193 1.868 ( -1.092 -1.092 0.000) 1.544 1.903 ( -0.419 -0.419 0.000) 0.593 1.933 ( -2.288 -2.288 0.000) 3.236 2.100 ( 0.348 0.348 0.000) 0.492 2.111 ( 2.428 2.428 0.000) 3.434 2.139 ( 0.652 0.652 0.000) 0.922 2.150 ( 0.302 0.302 0.000) 0.427 2.154 ( -0.438 -0.438 0.000) 0.620 2.155 ( -1.727 -1.727 0.000) 2.442 2.160 ( -0.467 -0.467 0.000) 0.660 2.168 ( -0.930 -0.930 0.000) 1.316 2.193 ( 0.435 0.435 0.000) 0.615 2.216 ( -0.670 -0.670 0.000) 0.948 2.229 ( 1.745 1.745 0.000) 2.468 2.305 ( -1.346 -1.346 0.000) 1.904 2.545 ( 0.489 0.489 0.000) 0.691 2.611 ( -2.224 -2.224 0.000) 3.145 3.530 ( 1.381 1.381 0.000) 1.954 3.541 ( 0.882 0.882 0.000) 1.247 3.617 ( 2.947 2.947 0.000) 4.168 3.658 ( -0.081 -0.081 0.000) 0.114 3.660 ( -0.134 -0.134 0.000) 0.189 3.696 ( -0.862 -0.862 0.000) 1.219 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -3.169 -5.256 0.000) 6.138 0.400 ( 3.169 -5.256 0.000) 6.138 0.507 ( -6.443 -7.244 0.000) 9.694 0.507 ( 6.443 -7.244 0.000) 9.694 0.718 ( -0.288 0.399 0.000) 0.492 0.718 ( 0.288 0.399 0.000) 0.492 0.752 ( -1.384 4.960 0.000) 5.149 0.752 ( 1.384 4.960 0.000) 5.149 0.893 ( -3.028 0.385 0.000) 3.053 0.893 ( 3.028 0.385 0.000) 3.053 0.923 ( -1.265 -1.826 0.000) 2.222 0.923 ( 1.265 -1.826 0.000) 2.222 0.944 ( -0.995 1.802 0.000) 2.058 0.944 ( 0.995 1.802 0.000) 2.058 0.994 ( -2.303 -0.040 0.000) 2.304 0.994 ( 2.303 -0.040 0.000) 2.304 1.042 ( -1.955 3.677 0.000) 4.164 1.042 ( 1.955 3.677 0.000) 4.164 1.043 ( -1.643 0.193 0.000) 1.654 1.043 ( 1.643 0.193 0.000) 1.654 1.114 ( -3.885 1.129 0.000) 4.046 1.114 ( 3.885 1.129 0.000) 4.046 1.193 ( -1.400 -2.623 0.000) 2.974 1.193 ( 1.400 -2.623 0.000) 2.974 1.204 ( -3.109 -1.831 0.000) 3.608 1.204 ( 3.109 -1.831 0.000) 3.608 1.334 ( -6.431 3.314 0.000) 7.234 1.334 ( 6.431 3.314 0.000) 7.234 1.380 ( -2.561 -2.560 0.000) 3.621 1.380 ( 2.561 -2.560 0.000) 3.621 1.523 ( -3.957 3.996 0.000) 5.624 1.523 ( 3.957 3.996 0.000) 5.624 1.602 ( -4.373 -0.195 0.000) 4.378 1.602 ( 4.373 -0.195 0.000) 4.378 1.720 ( -1.450 -0.714 0.000) 1.616 1.720 ( 1.450 -0.714 0.000) 1.616 1.750 ( -2.221 -0.895 0.000) 2.395 1.750 ( 2.221 -0.895 0.000) 2.395 1.760 ( -0.360 -0.749 0.000) 0.831 1.760 ( 0.360 -0.749 0.000) 0.831 1.812 ( -0.875 -2.530 0.000) 2.677 1.812 ( 0.875 -2.530 0.000) 2.677 1.847 ( -1.405 -1.828 0.000) 2.306 1.847 ( 1.405 -1.828 0.000) 2.306 1.905 ( -0.727 -0.658 0.000) 0.980 1.905 ( 0.727 -0.658 0.000) 0.980 2.120 ( -1.606 -0.542 0.000) 1.695 2.120 ( 1.606 -0.542 0.000) 1.695 2.140 ( -0.842 1.595 0.000) 1.803 2.140 ( 0.842 1.595 0.000) 1.803 2.152 ( -0.730 -0.342 0.000) 0.806 2.152 ( 0.730 -0.342 0.000) 0.806 2.154 ( -0.241 -0.282 0.000) 0.371 2.154 ( 0.241 -0.282 0.000) 0.371 2.204 ( -0.613 -0.702 0.000) 0.932 2.204 ( 0.613 -0.702 0.000) 0.932 2.268 ( -2.309 0.586 0.000) 2.382 2.268 ( 2.309 0.586 0.000) 2.382 2.570 ( -2.004 -1.447 0.000) 2.472 2.570 ( 2.004 -1.447 0.000) 2.472 3.544 ( -0.307 1.576 0.000) 1.606 3.544 ( 0.307 1.576 0.000) 1.606 3.658 ( -0.039 -0.168 0.000) 0.172 3.658 ( 0.039 -0.168 0.000) 0.172 3.669 ( -2.175 0.745 0.000) 2.299 3.669 ( 2.175 0.745 0.000) 2.299 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.000 0.000 0.000) 0.000 0.338 ( 0.000 0.000 0.000) 0.000 0.423 ( 0.000 0.000 0.000) 0.000 0.423 ( 0.000 0.000 0.000) 0.000 0.725 ( -0.000 -0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.901 ( -0.000 -0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.975 ( -0.000 -0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.112 ( -0.000 -0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.162 ( -0.000 -0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.398 ( -0.000 -0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.712 ( -0.000 -0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.147 ( -0.000 -0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 7.637) 7.637 0.202 ( 0.000 0.000 7.637) 7.637 0.381 ( 0.000 0.000 0.117) 0.117 0.381 ( 0.000 0.000 0.117) 0.117 0.446 ( 0.000 0.000 20.761) 20.761 0.587 ( -0.000 -0.000 4.734) 4.734 0.587 ( 0.000 0.000 4.734) 4.734 0.847 ( 0.000 0.000 -2.057) 2.057 0.847 ( -0.000 -0.000 -2.057) 2.057 0.862 ( -0.000 -0.000 3.722) 3.722 0.889 ( -0.000 -0.000 5.758) 5.758 0.951 ( 0.000 0.000 1.328) 1.328 0.951 ( 0.000 0.000 1.328) 1.328 0.989 ( 0.000 0.000 1.850) 1.850 0.989 ( 0.000 0.000 1.850) 1.850 1.001 ( 0.000 0.000 5.793) 5.793 1.034 ( 0.000 0.000 9.627) 9.627 1.057 ( 0.000 0.000 0.797) 0.797 1.057 ( 0.000 0.000 0.797) 0.797 1.096 ( 0.000 0.000 -0.548) 0.548 1.097 ( 0.000 0.000 9.778) 9.778 1.121 ( -0.000 -0.000 -0.464) 0.464 1.121 ( -0.000 -0.000 -0.464) 0.464 1.122 ( 0.000 0.000 -1.975) 1.975 1.393 ( 0.000 -0.000 -1.572) 1.572 1.393 ( 0.000 0.000 -1.572) 1.572 1.394 ( 0.000 0.000 -0.355) 0.355 1.403 ( -0.000 0.000 -6.487) 6.487 1.473 ( -0.000 0.000 -2.110) 2.110 1.473 ( -0.000 0.000 -2.110) 2.110 1.512 ( 0.000 0.000 -0.479) 0.479 1.596 ( 0.000 0.000 -4.692) 4.692 1.607 ( -0.000 -0.000 -2.179) 2.179 1.669 ( -0.000 0.000 -1.369) 1.369 1.684 ( 0.000 0.000 0.654) 0.654 1.684 ( 0.000 0.000 0.654) 0.654 1.720 ( 0.000 0.000 0.111) 0.111 1.720 ( 0.000 0.000 0.111) 0.111 1.760 ( 0.000 0.000 0.642) 0.642 1.794 ( -0.000 0.000 0.431) 0.431 1.843 ( -0.000 -0.000 0.265) 0.265 1.843 ( -0.000 -0.000 0.265) 0.265 1.875 ( 0.000 0.000 -0.577) 0.577 1.875 ( -0.000 0.000 -0.577) 0.577 1.875 ( -0.000 -0.000 2.016) 2.016 1.955 ( -0.000 -0.000 -1.805) 1.805 1.978 ( 0.000 0.000 3.415) 3.415 1.981 ( 0.000 0.000 -0.166) 0.166 2.117 ( 0.000 0.000 -3.167) 3.167 2.133 ( 0.000 0.000 -0.267) 0.267 2.133 ( 0.000 0.000 -0.267) 0.267 2.143 ( 0.000 0.000 -3.338) 3.338 2.153 ( 0.000 0.000 -0.830) 0.830 2.153 ( -0.000 0.000 -0.830) 0.830 2.209 ( -0.000 -0.000 0.017) 0.017 2.212 ( 0.000 0.000 -5.219) 5.219 2.222 ( -0.000 0.000 -0.232) 0.232 2.342 ( 0.000 0.000 -4.536) 4.536 2.454 ( -0.000 -0.000 0.024) 0.024 2.497 ( -0.000 -0.000 -1.563) 1.563 3.432 ( 0.000 0.000 0.060) 0.060 3.432 ( -0.000 -0.000 0.060) 0.060 3.466 ( 0.000 0.000 -0.707) 0.707 3.466 ( -0.000 -0.000 -0.707) 0.707 3.774 ( -0.000 -0.000 9.296) 9.296 4.259 ( 0.000 0.000 -3.066) 3.066 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 8.461 0.000 5.854) 10.289 0.343 ( 9.562 0.000 6.594) 11.615 0.451 ( 6.320 0.000 1.130) 6.420 0.455 ( 7.304 0.000 0.783) 7.346 0.495 ( 6.167 0.000 11.149) 12.741 0.631 ( 3.952 0.000 6.753) 7.825 0.633 ( 4.571 0.000 3.672) 5.863 0.820 ( -2.200 0.000 1.482) 2.653 0.867 ( 1.606 0.000 -2.103) 2.646 0.881 ( 1.938 0.000 -0.565) 2.019 0.893 ( 0.385 0.000 5.048) 5.062 0.945 ( -0.718 0.000 1.475) 1.641 0.956 ( 0.048 0.000 2.783) 2.784 0.982 ( -0.627 0.000 1.337) 1.477 0.996 ( 1.324 0.000 0.930) 1.618 1.024 ( -1.004 0.000 6.767) 6.841 1.042 ( -1.718 0.000 2.458) 2.999 1.049 ( 1.696 0.000 3.055) 3.494 1.057 ( 2.143 0.000 2.193) 3.066 1.088 ( -2.740 0.000 -0.375) 2.766 1.091 ( -0.987 0.000 -0.396) 1.064 1.099 ( 0.336 0.000 8.584) 8.590 1.107 ( -1.380 0.000 -1.877) 2.330 1.124 ( 0.525 0.000 1.043) 1.167 1.339 ( -3.682 0.000 -2.262) 4.321 1.366 ( -6.649 0.000 -1.066) 6.734 1.390 ( -1.043 0.000 -0.887) 1.369 1.396 ( -1.007 0.000 -3.517) 3.658 1.416 ( 0.319 0.000 -0.987) 1.037 1.449 ( -1.985 0.000 -2.833) 3.459 1.552 ( -0.589 0.000 -0.935) 1.105 1.556 ( -3.726 0.000 -2.686) 4.593 1.595 ( 0.808 0.000 -2.634) 2.755 1.615 ( -3.481 0.000 0.176) 3.485 1.700 ( 1.131 0.000 0.375) 1.192 1.716 ( 0.864 0.000 0.741) 1.138 1.725 ( 1.148 0.000 0.309) 1.189 1.751 ( -0.222 0.000 2.079) 2.090 1.770 ( 1.134 0.000 0.475) 1.230 1.787 ( 0.242 0.000 -0.367) 0.440 1.795 ( 2.097 0.000 1.451) 2.550 1.855 ( 1.078 0.000 -0.309) 1.121 1.865 ( 0.403 0.000 -1.557) 1.609 1.871 ( 0.118 0.000 -1.018) 1.025 1.948 ( -0.123 0.000 -0.483) 0.498 1.977 ( 1.715 0.000 -1.208) 2.097 1.990 ( 1.343 0.000 2.876) 3.174 2.014 ( 3.508 0.000 -1.666) 3.883 2.106 ( -0.974 0.000 -3.563) 3.694 2.128 ( -0.697 0.000 -1.026) 1.240 2.133 ( 0.108 0.000 -1.422) 1.426 2.145 ( 0.657 0.000 -3.229) 3.296 2.151 ( -0.286 0.000 -0.835) 0.882 2.168 ( 1.218 0.000 -0.843) 1.481 2.196 ( -1.539 0.000 -3.434) 3.763 2.210 ( -0.194 0.000 0.282) 0.342 2.227 ( 0.451 0.000 -0.217) 0.500 2.324 ( -1.835 0.000 -4.230) 4.611 2.499 ( 0.532 0.000 -1.988) 2.058 2.509 ( 3.852 0.000 -4.883) 6.219 3.436 ( 0.361 0.000 -0.371) 0.518 3.459 ( 1.111 0.000 -0.305) 1.152 3.474 ( 2.153 0.000 -0.988) 2.369 3.498 ( 2.838 0.000 -1.941) 3.438 3.780 ( 0.761 0.000 9.416) 9.447 4.129 ( -10.004 0.000 6.340) 11.844 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 7.501 0.000 4.710) 8.857 0.483 ( 6.341 0.000 7.614) 9.909 0.563 ( 4.308 0.000 3.857) 5.783 0.602 ( 7.083 0.000 0.107) 7.083 0.631 ( 3.573 0.000 1.701) 3.957 0.733 ( 5.383 0.000 1.650) 5.630 0.733 ( 8.737 0.000 5.876) 10.529 0.796 ( 0.700 0.000 0.169) 0.721 0.864 ( -2.973 0.000 -1.196) 3.204 0.894 ( -0.354 0.000 4.299) 4.313 0.923 ( -2.257 0.000 -1.598) 2.766 0.926 ( 2.352 0.000 -0.644) 2.438 0.960 ( -1.479 0.000 1.410) 2.044 0.961 ( 0.876 0.000 2.384) 2.540 0.997 ( -1.571 0.000 2.662) 3.091 1.015 ( -1.409 0.000 0.952) 1.700 1.015 ( -0.336 0.000 0.150) 0.368 1.028 ( -1.760 0.000 2.766) 3.279 1.049 ( 0.919 0.000 2.414) 2.583 1.054 ( -2.953 0.000 -0.963) 3.106 1.092 ( -1.715 0.000 0.365) 1.754 1.095 ( -0.267 0.000 1.508) 1.531 1.122 ( 2.824 0.000 5.988) 6.621 1.174 ( 5.271 0.000 3.692) 6.435 1.265 ( -2.654 0.000 -1.374) 2.989 1.271 ( -3.412 0.000 -2.054) 3.983 1.344 ( -4.358 0.000 -0.691) 4.413 1.383 ( -4.839 0.000 -2.041) 5.252 1.388 ( 0.832 0.000 0.730) 1.107 1.437 ( 1.198 0.000 -1.348) 1.804 1.492 ( -2.287 0.000 -1.271) 2.617 1.526 ( -1.534 0.000 -0.865) 1.761 1.553 ( -2.813 0.000 1.968) 3.433 1.584 ( -2.200 0.000 -1.844) 2.870 1.721 ( 1.236 0.000 0.516) 1.339 1.722 ( 0.546 0.000 1.357) 1.463 1.753 ( 0.666 0.000 0.391) 0.772 1.757 ( -1.309 0.000 0.771) 1.519 1.769 ( 1.058 0.000 0.360) 1.118 1.784 ( -0.455 0.000 -0.565) 0.726 1.837 ( 2.020 0.000 -1.930) 2.794 1.873 ( 0.664 0.000 -1.530) 1.668 1.899 ( 2.918 0.000 -0.725) 3.007 1.906 ( 2.484 0.000 -1.670) 2.993 1.936 ( -0.429 0.000 0.463) 0.631 1.998 ( -0.199 0.000 -0.730) 0.756 2.026 ( 2.309 0.000 1.426) 2.713 2.061 ( 1.680 0.000 -2.406) 2.935 2.079 ( -1.372 0.000 -4.429) 4.637 2.112 ( -1.010 0.000 -1.223) 1.586 2.137 ( 0.333 0.000 -2.050) 2.077 2.144 ( -0.358 0.000 -0.860) 0.932 2.167 ( 1.504 0.000 -2.714) 3.103 2.169 ( -1.003 0.000 -0.515) 1.128 2.184 ( -0.195 0.000 -0.463) 0.502 2.210 ( 0.957 0.000 0.444) 1.055 2.229 ( -0.549 0.000 -0.657) 0.856 2.280 ( -2.562 0.000 -2.998) 3.943 2.521 ( 1.632 0.000 -3.171) 3.566 2.554 ( 0.882 0.000 -6.061) 6.125 3.444 ( 0.503 0.000 -0.835) 0.975 3.460 ( -0.240 0.000 -0.904) 0.935 3.533 ( 2.885 0.000 -1.731) 3.364 3.547 ( 1.999 0.000 -2.678) 3.342 3.807 ( 2.291 0.000 9.740) 10.006 3.970 ( -6.796 0.000 9.987) 12.080 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.582 0.000 4.444) 4.482 0.567 ( 0.582 0.000 4.444) 4.482 0.591 ( -1.819 0.000 5.988) 6.258 0.591 ( 1.819 0.000 5.988) 6.258 0.750 ( -6.507 0.000 -1.415) 6.659 0.750 ( 6.507 0.000 -1.415) 6.659 0.823 ( -1.135 0.000 0.667) 1.316 0.823 ( 1.135 0.000 0.667) 1.316 0.857 ( -3.598 0.000 -1.239) 3.805 0.857 ( 3.598 0.000 -1.239) 3.805 0.928 ( -5.003 0.000 1.176) 5.139 0.928 ( 5.003 0.000 1.176) 5.139 0.956 ( -1.022 0.000 2.254) 2.474 0.956 ( 1.022 0.000 2.254) 2.474 0.990 ( -1.927 0.000 -0.198) 1.937 0.990 ( 1.927 0.000 -0.198) 1.937 1.000 ( -0.043 0.000 1.423) 1.424 1.000 ( 0.043 0.000 1.423) 1.424 1.042 ( -1.604 0.000 2.014) 2.575 1.042 ( 1.604 0.000 2.014) 2.575 1.083 ( -1.085 0.000 2.769) 2.974 1.083 ( 1.085 0.000 2.769) 2.974 1.199 ( -4.850 0.000 1.475) 5.069 1.199 ( 4.850 0.000 1.475) 5.069 1.262 ( -3.148 0.000 0.330) 3.165 1.262 ( 3.148 0.000 0.330) 3.165 1.284 ( -4.965 0.000 -0.895) 5.045 1.284 ( 4.965 0.000 -0.895) 5.045 1.426 ( -2.952 0.000 0.274) 2.965 1.426 ( 2.952 0.000 0.274) 2.965 1.491 ( -2.334 0.000 -0.225) 2.345 1.491 ( 2.334 0.000 -0.225) 2.345 1.540 ( -1.488 0.000 -0.073) 1.490 1.540 ( 1.488 0.000 -0.073) 1.490 1.735 ( -0.886 0.000 0.897) 1.261 1.735 ( 0.886 0.000 0.897) 1.261 1.745 ( -1.167 0.000 0.575) 1.301 1.745 ( 1.167 0.000 0.575) 1.301 1.780 ( -0.199 0.000 -0.359) 0.411 1.780 ( 0.199 0.000 -0.359) 0.411 1.872 ( -1.106 0.000 -2.648) 2.870 1.872 ( 1.106 0.000 -2.648) 2.870 1.926 ( -0.114 0.000 -1.115) 1.120 1.926 ( 0.114 0.000 -1.115) 1.120 1.964 ( -2.734 0.000 -0.119) 2.737 1.964 ( 2.734 0.000 -0.119) 2.737 2.063 ( -1.247 0.000 -1.510) 1.958 2.063 ( 1.247 0.000 -1.510) 1.958 2.087 ( -1.416 0.000 -2.131) 2.559 2.087 ( 1.416 0.000 -2.131) 2.559 2.140 ( -0.042 0.000 -1.462) 1.463 2.140 ( 0.042 0.000 -1.462) 1.463 2.167 ( -0.766 0.000 0.272) 0.813 2.167 ( 0.766 0.000 0.272) 0.813 2.203 ( -2.005 0.000 -2.181) 2.963 2.203 ( 2.005 0.000 -2.181) 2.963 2.239 ( -1.853 0.000 -0.590) 1.945 2.239 ( 1.853 0.000 -0.590) 1.945 2.549 ( -1.144 0.000 -4.640) 4.779 2.549 ( 1.144 0.000 -4.640) 4.779 3.454 ( -0.472 0.000 -1.052) 1.153 3.454 ( 0.472 0.000 -1.052) 1.153 3.564 ( -0.311 0.000 -2.410) 2.430 3.564 ( 0.311 0.000 -2.410) 2.430 3.869 ( -4.289 0.000 9.939) 10.825 3.869 ( 4.289 0.000 9.939) 10.825 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 4.728 4.728 3.451) 7.524 0.359 ( 2.044 2.044 3.384) 4.450 0.442 ( 2.579 2.579 6.230) 7.219 0.571 ( 6.328 6.328 1.039) 9.009 0.594 ( 8.656 8.656 7.878) 14.557 0.624 ( 1.799 1.799 3.533) 4.353 0.692 ( 3.459 3.459 4.889) 6.916 0.831 ( 0.544 0.544 1.301) 1.511 0.872 ( 0.647 0.647 -1.269) 1.564 0.874 ( 0.025 0.025 -1.400) 1.400 0.895 ( 0.190 0.190 4.001) 4.010 0.941 ( -0.205 -0.205 2.710) 2.726 0.960 ( -1.029 -1.029 0.536) 1.551 0.988 ( 0.195 0.195 -0.413) 0.496 1.006 ( 0.345 0.345 2.300) 2.351 1.009 ( -1.218 -1.218 6.026) 6.267 1.021 ( -0.386 -0.386 1.661) 1.748 1.046 ( -2.839 -2.839 0.817) 4.097 1.062 ( 0.049 0.049 2.663) 2.664 1.084 ( -0.575 -0.575 -0.033) 0.813 1.094 ( 2.025 2.025 1.946) 3.463 1.100 ( -0.120 -0.120 -0.499) 0.527 1.102 ( 0.259 0.259 3.905) 3.923 1.118 ( 0.404 0.404 4.281) 4.319 1.310 ( -4.064 -4.064 -1.180) 5.868 1.318 ( -2.517 -2.517 -1.627) 3.914 1.372 ( -0.563 -0.563 -2.783) 2.895 1.390 ( -2.083 -2.083 0.588) 3.003 1.424 ( -1.710 -1.710 -1.239) 2.717 1.438 ( 1.110 1.110 -3.412) 3.756 1.533 ( -2.393 -2.393 -2.181) 4.026 1.559 ( -0.571 -0.571 -0.140) 0.820 1.599 ( -1.547 -1.547 0.403) 2.224 1.599 ( 0.969 0.969 -3.377) 3.644 1.694 ( 0.587 0.587 0.477) 0.957 1.724 ( 0.021 0.021 1.363) 1.363 1.743 ( 1.002 1.002 0.479) 1.496 1.769 ( 0.384 0.384 0.088) 0.550 1.774 ( 0.407 0.407 1.027) 1.178 1.790 ( 0.780 0.780 0.520) 1.219 1.792 ( 0.394 0.394 0.096) 0.565 1.828 ( 0.192 0.192 0.206) 0.341 1.859 ( -0.912 -0.912 0.398) 1.350 1.878 ( 0.188 0.188 -1.355) 1.381 1.937 ( -1.031 -1.031 -0.530) 1.552 1.978 ( 0.323 0.323 -1.225) 1.307 2.010 ( 1.870 1.870 1.914) 3.265 2.046 ( 2.150 2.150 -2.732) 4.088 2.101 ( -0.525 -0.525 -4.295) 4.359 2.109 ( -1.335 -1.335 -0.966) 2.121 2.135 ( -0.090 -0.090 -2.080) 2.083 2.149 ( 0.460 0.460 -2.372) 2.460 2.160 ( 0.328 0.328 -0.940) 1.048 2.172 ( 0.861 0.861 -0.782) 1.447 2.188 ( -0.826 -0.826 -2.242) 2.528 2.212 ( -0.060 -0.060 0.443) 0.451 2.227 ( 0.012 0.012 -0.150) 0.151 2.315 ( -1.070 -1.070 -3.961) 4.240 2.493 ( -0.188 -0.188 -2.293) 2.308 2.530 ( 1.505 1.505 -6.207) 6.562 3.463 ( 1.457 1.457 -0.335) 2.087 3.481 ( 2.371 2.371 -1.368) 3.621 3.486 ( 1.022 1.022 -0.752) 1.629 3.513 ( 2.101 2.101 -2.379) 3.806 3.782 ( 0.296 0.296 9.400) 9.409 4.053 ( -6.558 -6.558 8.838) 12.811 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 5.911 -3.291 1.827) 7.007 0.467 ( 7.720 -2.335 1.863) 8.277 0.510 ( 3.787 -0.812 6.352) 7.440 0.634 ( 1.154 1.770 1.864) 2.817 0.683 ( 3.587 3.769 2.081) 5.604 0.725 ( -0.018 0.508 3.141) 3.181 0.768 ( 7.292 2.471 3.467) 8.443 0.830 ( -2.068 -0.398 -0.542) 2.175 0.851 ( -3.451 -2.063 1.967) 4.475 0.885 ( 1.472 1.305 1.847) 2.698 0.910 ( 1.068 -0.415 -1.131) 1.610 0.928 ( -0.301 -1.003 -1.222) 1.610 0.942 ( 0.191 -0.011 2.447) 2.455 0.964 ( -1.490 -1.928 0.156) 2.442 0.985 ( -1.062 0.175 1.508) 1.853 1.001 ( -0.981 -0.063 1.188) 1.542 1.014 ( -0.115 0.514 3.938) 3.973 1.035 ( 0.664 0.522 0.961) 1.279 1.051 ( 0.203 0.361 1.122) 1.196 1.061 ( -2.076 0.901 0.346) 2.289 1.082 ( 0.028 -0.889 1.394) 1.654 1.118 ( 0.280 0.923 -0.574) 1.123 1.144 ( 3.153 2.198 6.050) 7.168 1.176 ( 3.647 0.117 1.939) 4.132 1.231 ( -2.472 -0.873 -0.934) 2.783 1.294 ( -0.482 -2.050 0.050) 2.106 1.315 ( -4.421 -0.870 -0.842) 4.584 1.379 ( 0.670 0.732 -1.346) 1.672 1.411 ( -3.023 0.210 -1.032) 3.201 1.416 ( -0.965 0.177 0.487) 1.096 1.502 ( 0.067 0.309 -1.124) 1.168 1.526 ( -2.412 -1.314 0.852) 2.876 1.561 ( -2.077 1.307 0.803) 2.582 1.602 ( -1.241 1.834 -2.484) 3.328 1.716 ( 1.463 -0.319 0.098) 1.500 1.726 ( 0.219 0.046 1.531) 1.548 1.758 ( -0.948 0.441 -0.238) 1.072 1.764 ( 0.087 0.453 0.713) 0.849 1.772 ( 0.266 -0.361 -0.385) 0.591 1.788 ( -1.069 1.035 0.630) 1.616 1.810 ( 1.861 -1.629 -0.972) 2.657 1.861 ( 1.553 -2.046 -0.457) 2.609 1.867 ( 1.435 -3.052 -0.348) 3.391 1.884 ( 0.674 -1.841 -1.275) 2.338 1.920 ( -0.395 -1.125 0.338) 1.240 1.971 ( -1.381 -1.920 -0.660) 2.456 2.050 ( 1.981 2.011 -0.442) 2.857 2.072 ( 0.443 0.868 -3.783) 3.907 2.083 ( -0.178 -0.399 -3.576) 3.602 2.101 ( -0.014 -0.272 -1.565) 1.589 2.135 ( 0.171 -0.146 -1.710) 1.725 2.150 ( -0.385 0.173 -1.424) 1.486 2.165 ( -0.109 0.390 -0.905) 0.991 2.174 ( -0.057 -0.591 -0.936) 1.108 2.193 ( 0.361 1.237 -0.217) 1.306 2.209 ( 0.649 -0.115 0.223) 0.696 2.225 ( -0.350 -0.319 -0.291) 0.556 2.284 ( -2.107 0.290 -2.742) 3.470 2.503 ( 1.222 -1.517 -3.418) 3.934 2.544 ( -0.090 -1.007 -6.160) 6.242 3.477 ( 0.604 2.924 -0.838) 3.101 3.492 ( -0.005 2.733 -0.717) 2.826 3.542 ( 3.005 1.115 -2.176) 3.874 3.560 ( 2.123 1.443 -2.333) 3.469 3.798 ( 1.634 -0.880 9.485) 9.665 3.934 ( -5.600 -3.388 9.790) 11.777 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -2.640 -4.490 3.703) 6.391 0.528 ( 2.640 -4.490 3.703) 6.391 0.599 ( -5.225 -0.666 1.837) 5.578 0.599 ( 5.225 -0.666 1.837) 5.578 0.721 ( -0.875 -2.257 0.379) 2.451 0.721 ( 0.875 -2.257 0.379) 2.451 0.789 ( -0.271 -0.667 3.013) 3.098 0.789 ( 0.271 -0.667 3.013) 3.098 0.866 ( -3.189 0.423 -0.965) 3.359 0.866 ( 3.189 0.423 -0.965) 3.359 0.927 ( -1.293 -0.943 -0.183) 1.611 0.927 ( 1.293 -0.943 -0.183) 1.611 0.963 ( -1.059 1.530 1.020) 2.122 0.963 ( 1.059 1.530 1.020) 2.122 0.980 ( -1.223 -0.157 1.780) 2.165 0.980 ( 1.223 -0.157 1.780) 2.165 1.022 ( -1.162 1.163 1.592) 2.289 1.022 ( 1.162 1.163 1.592) 2.289 1.061 ( -1.201 0.580 1.142) 1.756 1.061 ( 1.201 0.580 1.142) 1.756 1.087 ( -1.712 0.999 1.461) 2.462 1.087 ( 1.712 0.999 1.461) 2.462 1.211 ( -0.333 -0.794 -0.849) 1.209 1.211 ( 0.333 -0.794 -0.849) 1.209 1.240 ( -3.387 0.398 2.144) 4.029 1.240 ( 3.387 0.398 2.144) 4.029 1.306 ( -3.082 1.373 0.492) 3.410 1.306 ( 3.082 1.373 0.492) 3.410 1.424 ( -1.383 -0.537 -0.346) 1.524 1.424 ( 1.383 -0.537 -0.346) 1.524 1.490 ( -0.067 1.045 1.903) 2.172 1.490 ( 0.067 1.045 1.903) 2.172 1.564 ( -2.133 1.647 -1.272) 2.980 1.564 ( 2.133 1.647 -1.272) 2.980 1.732 ( -0.392 -0.103 0.481) 0.629 1.732 ( 0.392 -0.103 0.481) 0.629 1.749 ( -0.932 -0.123 0.172) 0.956 1.749 ( 0.932 -0.123 0.172) 0.956 1.779 ( -0.237 0.102 0.446) 0.515 1.779 ( 0.237 0.102 0.446) 0.515 1.852 ( -1.982 -1.850 -2.196) 3.489 1.852 ( 1.982 -1.850 -2.196) 3.489 1.888 ( -0.297 -3.880 -0.847) 3.982 1.888 ( 0.297 -3.880 -0.847) 3.982 1.938 ( -1.811 -1.746 0.389) 2.545 1.938 ( 1.811 -1.746 0.389) 2.545 2.071 ( -0.421 0.874 -3.407) 3.542 2.071 ( 0.421 0.874 -3.407) 3.542 2.095 ( -0.792 -0.035 -1.940) 2.096 2.095 ( 0.792 -0.035 -1.940) 2.096 2.142 ( -0.450 0.115 -1.188) 1.276 2.142 ( 0.450 0.115 -1.188) 1.276 2.166 ( -0.644 0.039 0.302) 0.712 2.166 ( 0.644 0.039 0.302) 0.712 2.205 ( -1.143 0.068 -1.157) 1.628 2.205 ( 1.143 0.068 -1.157) 1.628 2.244 ( -2.068 0.630 -0.810) 2.309 2.244 ( 2.068 0.630 -0.810) 2.309 2.529 ( -1.335 -1.885 -4.862) 5.382 2.529 ( 1.335 -1.885 -4.862) 5.382 3.488 ( -0.456 3.062 -0.838) 3.207 3.488 ( 0.456 3.062 -0.838) 3.207 3.577 ( -0.515 1.387 -2.334) 2.763 3.577 ( 0.515 1.387 -2.334) 2.763 3.848 ( -3.702 -2.055 9.535) 10.433 3.848 ( 3.702 -2.055 9.535) 10.433 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.768 -0.768 0.757) 1.324 0.441 ( 0.299 0.299 -0.025) 0.424 0.494 ( -2.361 -2.361 4.197) 5.364 0.629 ( -4.941 -4.941 -0.351) 6.996 0.728 ( 1.334 1.334 1.142) 2.205 0.736 ( 0.928 0.928 0.582) 1.436 0.783 ( -0.066 -0.066 4.074) 4.075 0.801 ( -0.347 -0.347 1.876) 1.939 0.840 ( 2.466 2.466 4.477) 5.675 0.890 ( -0.779 -0.779 0.317) 1.147 0.909 ( -0.577 -0.577 -2.266) 2.409 0.932 ( -1.520 -1.520 -1.248) 2.485 0.956 ( 0.753 0.753 2.106) 2.360 0.963 ( 3.322 3.322 -0.188) 4.701 0.990 ( -0.008 -0.008 2.361) 2.361 1.001 ( -0.048 -0.048 0.119) 0.137 1.018 ( 0.549 0.549 1.745) 1.910 1.048 ( 0.459 0.459 1.524) 1.656 1.057 ( -0.773 -0.773 -0.227) 1.116 1.072 ( 0.209 0.209 -0.556) 0.629 1.073 ( 0.535 0.535 2.433) 2.548 1.128 ( 1.059 1.059 -0.882) 1.738 1.163 ( -1.533 -1.533 -0.834) 2.323 1.207 ( 3.003 3.003 3.956) 5.804 1.220 ( -1.064 -1.064 -0.295) 1.534 1.248 ( 0.177 0.177 3.010) 3.020 1.303 ( -1.070 -1.070 0.356) 1.555 1.395 ( -0.169 -0.169 3.367) 3.376 1.398 ( 1.339 1.339 -0.846) 2.073 1.457 ( -1.452 -1.452 0.903) 2.243 1.489 ( 1.211 1.211 -2.202) 2.789 1.505 ( 0.635 0.635 2.094) 2.278 1.580 ( 0.093 0.093 0.898) 0.908 1.625 ( -0.464 -0.464 -3.323) 3.387 1.716 ( 0.495 0.495 -0.125) 0.712 1.722 ( -0.106 -0.106 1.438) 1.446 1.749 ( -0.958 -0.958 0.199) 1.369 1.764 ( -0.707 -0.707 -0.528) 1.130 1.770 ( -0.645 -0.645 0.023) 0.912 1.803 ( -0.179 -0.179 0.927) 0.961 1.804 ( -1.244 -1.244 -0.439) 1.813 1.807 ( -0.175 -0.175 -0.561) 0.613 1.826 ( -0.553 -0.553 0.447) 0.901 1.851 ( -1.578 -1.578 -1.456) 2.665 1.906 ( -0.298 -0.298 0.319) 0.528 1.935 ( -1.766 -1.766 0.037) 2.498 2.074 ( 0.158 0.158 -3.620) 3.627 2.079 ( 0.655 0.655 -1.989) 2.194 2.084 ( 0.228 0.228 -4.633) 4.645 2.101 ( -0.240 -0.240 -2.340) 2.365 2.132 ( -0.067 -0.067 -1.798) 1.800 2.145 ( -0.543 -0.543 -1.514) 1.698 2.168 ( 0.303 0.303 0.707) 0.827 2.175 ( 0.470 0.470 0.120) 0.676 2.204 ( -0.261 -0.261 -1.244) 1.297 2.207 ( -0.175 -0.175 1.032) 1.062 2.230 ( 1.272 1.272 0.153) 1.806 2.283 ( -0.645 -0.645 -1.913) 2.119 2.482 ( -0.409 -0.409 -4.342) 4.381 2.519 ( -1.601 -1.601 -6.093) 6.500 3.522 ( 1.533 1.533 -0.556) 2.238 3.532 ( 1.191 1.191 -0.184) 1.695 3.580 ( 2.630 2.630 -2.627) 4.554 3.599 ( 2.241 2.241 -2.159) 3.835 3.784 ( -0.274 -0.274 9.119) 9.128 3.863 ( -3.866 -3.866 9.066) 10.587 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -4.333 -6.111 1.603) 7.661 0.420 ( 4.333 -6.111 1.603) 7.661 0.502 ( -6.147 -7.209 -0.415) 9.483 0.502 ( 6.148 -7.209 -0.415) 9.483 0.751 ( -0.758 3.934 1.378) 4.237 0.751 ( 0.758 3.934 1.378) 4.237 0.795 ( -1.282 0.827 3.857) 4.148 0.795 ( 1.282 0.827 3.857) 4.148 0.878 ( -1.303 0.500 -0.945) 1.685 0.878 ( 1.303 0.500 -0.945) 1.685 0.902 ( -0.881 -1.641 -1.151) 2.190 0.902 ( 0.881 -1.641 -1.151) 2.190 0.979 ( -1.183 0.389 2.040) 2.390 0.979 ( 1.183 0.389 2.040) 2.390 0.994 ( -0.694 1.048 0.417) 1.324 0.994 ( 0.694 1.048 0.417) 1.324 1.045 ( -1.399 0.388 0.316) 1.486 1.045 ( 1.399 0.388 0.316) 1.486 1.053 ( -0.635 0.005 1.080) 1.253 1.053 ( 0.635 0.005 1.080) 1.253 1.110 ( -2.856 0.811 -0.002) 2.969 1.110 ( 2.856 0.811 -0.002) 2.969 1.172 ( -2.499 -1.750 -1.148) 3.260 1.172 ( 2.499 -1.750 -1.148) 3.260 1.250 ( -0.500 -0.835 2.666) 2.838 1.250 ( 0.500 -0.835 2.666) 2.838 1.354 ( -5.619 3.543 1.872) 6.901 1.354 ( 5.619 3.543 1.872) 6.901 1.409 ( -1.312 -0.286 3.032) 3.316 1.409 ( 1.312 -0.286 3.032) 3.316 1.536 ( -1.932 2.999 0.401) 3.590 1.536 ( 1.932 2.999 0.401) 3.590 1.580 ( -2.882 -0.288 -1.579) 3.298 1.580 ( 2.882 -0.288 -1.579) 3.298 1.727 ( -0.705 -0.339 0.424) 0.890 1.727 ( 0.705 -0.339 0.424) 0.890 1.741 ( -0.953 -0.609 -0.163) 1.142 1.741 ( 0.953 -0.609 -0.163) 1.142 1.768 ( -0.612 -2.049 0.258) 2.154 1.768 ( 0.612 -2.049 0.258) 2.154 1.815 ( -0.568 -1.338 0.276) 1.480 1.815 ( 0.568 -1.338 0.276) 1.480 1.828 ( -0.875 -1.503 -1.493) 2.292 1.828 ( 0.875 -1.503 -1.493) 2.292 1.911 ( -0.819 -1.052 0.370) 1.383 1.911 ( 0.819 -1.052 0.370) 1.383 2.083 ( -0.373 0.127 -4.336) 4.354 2.083 ( 0.373 0.127 -4.336) 4.354 2.088 ( -0.694 -0.315 -2.441) 2.557 2.088 ( 0.694 -0.315 -2.441) 2.557 2.136 ( -0.427 -0.543 -1.564) 1.710 2.136 ( 0.427 -0.543 -1.564) 1.710 2.178 ( -0.305 0.982 0.957) 1.405 2.178 ( 0.305 0.982 0.957) 1.405 2.201 ( -0.171 -0.419 -0.072) 0.458 2.201 ( 0.171 -0.419 -0.072) 0.458 2.260 ( -1.628 0.874 -0.701) 1.977 2.260 ( 1.628 0.874 -0.701) 1.977 2.491 ( -1.217 -1.909 -5.491) 5.940 2.491 ( 1.217 -1.909 -5.491) 5.940 3.539 ( -0.336 1.942 -0.251) 1.987 3.539 ( 0.336 1.942 -0.251) 1.987 3.616 ( -0.735 2.604 -2.314) 3.560 3.616 ( 0.735 2.604 -2.314) 3.560 3.802 ( -2.354 -2.493 8.782) 9.428 3.802 ( 2.354 -2.493 8.782) 9.428 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 0.000 1.143) 1.143 0.351 ( 0.000 0.000 1.143) 1.143 0.421 ( 0.000 0.000 -0.316) 0.316 0.421 ( 0.000 0.000 -0.316) 0.316 0.805 ( 0.000 0.000 -0.693) 0.693 0.805 ( 0.000 0.000 -0.693) 0.693 0.807 ( 0.000 0.000 5.650) 5.650 0.807 ( 0.000 0.000 5.650) 5.650 0.869 ( -0.000 -0.000 -1.460) 1.460 0.869 ( 0.000 0.000 -1.460) 1.460 0.886 ( 0.000 0.000 -1.297) 1.297 0.886 ( 0.000 0.000 -1.297) 1.297 0.986 ( 0.000 0.000 0.660) 0.660 0.986 ( 0.000 0.000 0.660) 0.660 1.004 ( -0.000 -0.000 0.861) 0.861 1.004 ( 0.000 0.000 0.861) 0.861 1.031 ( 0.000 0.000 -1.166) 1.166 1.031 ( 0.000 0.000 -1.166) 1.166 1.068 ( 0.000 0.000 1.181) 1.181 1.068 ( 0.000 0.000 1.181) 1.181 1.114 ( -0.000 -0.000 0.200) 0.200 1.114 ( 0.000 0.000 0.200) 0.200 1.161 ( 0.000 0.000 -0.944) 0.944 1.161 ( 0.000 0.000 -0.944) 0.944 1.233 ( 0.000 0.000 2.467) 2.467 1.233 ( 0.000 0.000 2.467) 2.467 1.379 ( 0.000 0.000 5.068) 5.068 1.379 ( 0.000 0.000 5.068) 5.068 1.432 ( -0.000 -0.000 2.972) 2.972 1.432 ( 0.000 0.000 2.972) 2.972 1.556 ( 0.000 0.000 -3.136) 3.136 1.556 ( 0.000 0.000 -3.136) 3.136 1.577 ( 0.000 0.000 0.476) 0.476 1.577 ( 0.000 0.000 0.476) 0.476 1.726 ( -0.000 -0.000 1.190) 1.190 1.726 ( 0.000 0.000 1.190) 1.190 1.733 ( 0.000 0.000 0.349) 0.349 1.733 ( 0.000 0.000 0.349) 0.349 1.737 ( 0.000 0.000 -0.666) 0.666 1.737 ( 0.000 0.000 -0.666) 0.666 1.806 ( 0.000 0.000 -0.010) 0.010 1.806 ( 0.000 0.000 -0.010) 0.010 1.818 ( 0.000 0.000 -0.585) 0.585 1.818 ( 0.000 0.000 -0.585) 0.585 1.901 ( 0.000 0.000 -0.058) 0.058 1.901 ( 0.000 0.000 -0.058) 0.058 2.081 ( 0.000 0.000 -1.910) 1.910 2.081 ( 0.000 0.000 -1.910) 1.910 2.087 ( -0.000 -0.000 -5.149) 5.149 2.087 ( 0.000 0.000 -5.149) 5.149 2.130 ( 0.000 0.000 -1.676) 1.676 2.130 ( 0.000 0.000 -1.676) 1.676 2.192 ( -0.000 -0.000 -0.610) 0.610 2.192 ( -0.000 -0.000 -0.610) 0.610 2.192 ( -0.000 -0.000 2.040) 2.040 2.192 ( 0.000 0.000 2.040) 2.040 2.269 ( 0.000 0.000 -0.468) 0.468 2.269 ( 0.000 0.000 -0.468) 0.468 2.471 ( 0.000 0.000 -5.952) 5.952 2.471 ( 0.000 0.000 -5.952) 5.952 3.557 ( 0.000 0.000 -0.008) 0.008 3.557 ( 0.000 0.000 -0.008) 0.008 3.648 ( 0.000 0.000 -2.590) 2.590 3.648 ( 0.000 0.000 -2.590) 2.590 3.773 ( 0.000 0.000 8.767) 8.767 3.773 ( 0.000 0.000 8.767) 8.767 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.000 -0.000 3.626) 3.626 0.314 ( 0.000 0.000 3.626) 3.626 0.367 ( -0.000 0.000 -1.610) 1.610 0.367 ( -0.000 0.000 -1.610) 1.610 0.705 ( 0.000 0.000 5.583) 5.583 0.705 ( 0.000 0.000 5.583) 5.583 0.795 ( 0.000 0.000 -3.129) 3.129 0.795 ( 0.000 0.000 -3.129) 3.129 0.842 ( -0.000 0.000 16.341) 16.341 0.967 ( 0.000 0.000 6.664) 6.664 0.980 ( 0.000 -0.000 1.755) 1.755 0.980 ( 0.000 0.000 1.755) 1.755 1.002 ( -0.000 0.000 4.519) 4.519 1.011 ( 0.000 0.000 -0.569) 0.569 1.011 ( 0.000 0.000 -0.569) 0.569 1.039 ( 0.000 0.000 -4.947) 4.947 1.071 ( -0.000 -0.000 -2.112) 2.112 1.085 ( 0.000 0.000 1.813) 1.813 1.085 ( 0.000 0.000 1.813) 1.813 1.112 ( 0.000 0.000 -0.585) 0.585 1.112 ( -0.000 -0.000 -0.585) 0.585 1.169 ( 0.000 0.000 9.477) 9.477 1.192 ( -0.000 -0.000 -10.749) 10.749 1.269 ( 0.000 0.000 7.059) 7.059 1.303 ( 0.000 0.000 6.894) 6.894 1.343 ( 0.000 0.000 -5.877) 5.877 1.372 ( -0.000 0.000 0.307) 0.307 1.372 ( 0.000 0.000 0.307) 0.307 1.414 ( 0.000 0.000 -3.123) 3.123 1.414 ( 0.000 0.000 -3.123) 3.123 1.500 ( -0.000 -0.000 -0.482) 0.482 1.509 ( -0.000 -0.000 -2.217) 2.217 1.564 ( 0.000 0.000 -0.619) 0.619 1.622 ( -0.000 0.000 -3.681) 3.681 1.701 ( -0.000 0.000 0.898) 0.898 1.701 ( 0.000 0.000 0.898) 0.898 1.717 ( 0.000 0.000 -0.521) 0.521 1.717 ( 0.000 0.000 -0.521) 0.521 1.778 ( 0.000 0.000 0.954) 0.954 1.794 ( 0.000 0.000 -0.449) 0.449 1.851 ( 0.000 0.000 0.481) 0.481 1.851 ( 0.000 0.000 0.481) 0.481 1.862 ( 0.000 0.000 -0.572) 0.572 1.862 ( 0.000 0.000 -0.572) 0.572 1.916 ( 0.000 0.000 -0.998) 0.998 1.925 ( 0.000 0.000 2.096) 2.096 1.953 ( 0.000 0.000 -1.909) 1.909 2.017 ( 0.000 0.000 -5.207) 5.207 2.079 ( 0.000 0.000 6.124) 6.124 2.095 ( 0.000 0.000 -0.178) 0.178 2.126 ( -0.000 0.000 -2.763) 2.763 2.129 ( 0.000 0.000 -0.005) 0.005 2.129 ( 0.000 0.000 -0.005) 0.005 2.136 ( 0.000 0.000 -0.694) 0.694 2.136 ( 0.000 0.000 -0.694) 0.694 2.211 ( -0.000 0.000 0.155) 0.155 2.215 ( -0.000 0.000 -1.753) 1.753 2.219 ( 0.000 0.000 -5.396) 5.396 2.457 ( 0.000 0.000 0.335) 0.335 2.470 ( 0.000 0.000 -0.937) 0.937 3.436 ( 0.000 0.000 0.416) 0.416 3.436 ( -0.000 -0.000 0.416) 0.416 3.449 ( -0.000 0.000 -0.809) 0.809 3.449 ( -0.000 0.000 -0.809) 0.809 3.985 ( -0.000 0.000 9.915) 9.915 4.159 ( -0.000 0.000 -6.639) 6.639 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 7.607 0.000 3.165) 8.239 0.425 ( 9.042 0.000 1.787) 9.217 0.452 ( 8.393 0.000 -0.651) 8.418 0.459 ( 8.452 0.000 -0.450) 8.464 0.692 ( -1.322 0.000 7.225) 7.345 0.729 ( 2.165 0.000 4.477) 4.973 0.801 ( 0.982 0.000 -0.872) 1.314 0.810 ( 1.280 0.000 -3.634) 3.852 0.868 ( 2.232 0.000 9.930) 10.177 0.917 ( -3.328 0.000 3.725) 4.995 0.955 ( -2.833 0.000 -0.518) 2.880 0.992 ( 0.161 0.000 4.117) 4.121 0.999 ( -0.980 0.000 -0.728) 1.221 1.005 ( 0.321 0.000 1.964) 1.990 1.026 ( 0.525 0.000 1.229) 1.337 1.033 ( -1.488 0.000 -3.543) 3.843 1.060 ( -1.031 0.000 -1.338) 1.689 1.068 ( -1.751 0.000 0.193) 1.762 1.082 ( -0.923 0.000 0.554) 1.077 1.093 ( 0.938 0.000 3.119) 3.257 1.111 ( 0.028 0.000 -0.432) 0.433 1.178 ( 0.769 0.000 7.116) 7.158 1.218 ( 1.081 0.000 -3.825) 3.975 1.254 ( -0.870 0.000 2.357) 2.513 1.292 ( -0.876 0.000 5.040) 5.116 1.303 ( -3.372 0.000 -2.353) 4.112 1.340 ( -5.782 0.000 -1.056) 5.877 1.357 ( -2.055 0.000 -4.404) 4.860 1.384 ( 0.896 0.000 0.789) 1.194 1.414 ( 0.319 0.000 -1.654) 1.684 1.510 ( -0.500 0.000 -0.585) 0.769 1.527 ( 0.422 0.000 -1.338) 1.403 1.553 ( 0.002 0.000 0.452) 0.452 1.609 ( -0.900 0.000 -1.609) 1.843 1.711 ( 1.004 0.000 0.706) 1.228 1.721 ( 1.093 0.000 0.007) 1.093 1.728 ( 1.860 0.000 0.224) 1.873 1.757 ( 3.087 0.000 -2.223) 3.804 1.781 ( 0.019 0.000 0.796) 0.797 1.786 ( -0.523 0.000 0.268) 0.587 1.834 ( -1.743 0.000 -0.346) 1.778 1.839 ( -0.365 0.000 1.731) 1.769 1.849 ( -0.747 0.000 -1.014) 1.260 1.850 ( -0.110 0.000 -0.137) 0.175 1.934 ( 0.240 0.000 -0.677) 0.718 1.948 ( 2.300 0.000 -1.511) 2.753 1.979 ( 1.972 0.000 -1.342) 2.385 2.004 ( -1.261 0.000 -4.181) 4.367 2.079 ( 0.029 0.000 5.504) 5.504 2.093 ( 0.332 0.000 -0.656) 0.735 2.104 ( -0.768 0.000 -1.192) 1.418 2.120 ( -0.609 0.000 -0.007) 0.610 2.130 ( -0.487 0.000 -0.938) 1.057 2.152 ( 1.323 0.000 -0.485) 1.409 2.154 ( 1.040 0.000 -0.776) 1.298 2.207 ( -1.236 0.000 -5.730) 5.861 2.216 ( 0.304 0.000 0.328) 0.447 2.224 ( 0.742 0.000 -0.981) 1.230 2.465 ( 0.688 0.000 -0.591) 0.907 2.468 ( -0.047 0.000 -0.848) 0.849 3.436 ( -0.041 0.000 0.302) 0.305 3.447 ( -0.161 0.000 -0.746) 0.763 3.463 ( 2.522 0.000 0.065) 2.523 3.473 ( 2.225 0.000 -0.807) 2.367 3.984 ( -0.006 0.000 9.081) 9.081 4.128 ( -2.961 0.000 -4.335) 5.250 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 7.106 0.000 3.005) 7.715 0.579 ( 7.424 0.000 -0.067) 7.425 0.625 ( 8.057 0.000 1.771) 8.250 0.630 ( 8.180 0.000 2.042) 8.431 0.675 ( 0.326 0.000 3.827) 3.840 0.754 ( -0.600 0.000 -1.396) 1.519 0.808 ( -1.468 0.000 1.224) 1.911 0.835 ( 1.750 0.000 -1.094) 2.064 0.870 ( -0.289 0.000 3.259) 3.271 0.879 ( -4.984 0.000 -1.367) 5.168 0.916 ( 2.337 0.000 1.902) 3.013 0.977 ( -1.277 0.000 -1.379) 1.879 0.985 ( -1.280 0.000 3.122) 3.374 0.993 ( -1.786 0.000 -0.073) 1.788 1.004 ( -0.599 0.000 1.254) 1.390 1.023 ( -0.281 0.000 0.901) 0.944 1.032 ( -2.348 0.000 -0.149) 2.352 1.042 ( -1.270 0.000 0.089) 1.273 1.086 ( 1.189 0.000 1.820) 2.174 1.113 ( 0.090 0.000 1.278) 1.281 1.124 ( 2.114 0.000 4.518) 4.988 1.193 ( 1.207 0.000 2.457) 2.737 1.204 ( -1.524 0.000 4.722) 4.962 1.238 ( -3.545 0.000 -0.430) 3.571 1.239 ( -3.066 0.000 -0.774) 3.162 1.259 ( 0.482 0.000 -5.031) 5.054 1.291 ( -0.007 0.000 3.240) 3.240 1.312 ( -2.484 0.000 -4.645) 5.268 1.398 ( 0.687 0.000 0.013) 0.687 1.418 ( 0.040 0.000 -1.082) 1.083 1.488 ( -1.300 0.000 0.951) 1.611 1.510 ( -1.436 0.000 -0.498) 1.520 1.564 ( 0.635 0.000 1.399) 1.536 1.595 ( -0.747 0.000 1.090) 1.321 1.734 ( 1.312 0.000 0.573) 1.432 1.738 ( 0.776 0.000 0.208) 0.803 1.765 ( 1.267 0.000 0.433) 1.339 1.769 ( -0.262 0.000 -0.050) 0.267 1.779 ( -0.061 0.000 0.650) 0.653 1.781 ( -1.339 0.000 0.924) 1.627 1.816 ( -1.305 0.000 -0.181) 1.318 1.833 ( -0.117 0.000 -2.575) 2.578 1.855 ( 1.737 0.000 -2.290) 2.874 1.863 ( 1.204 0.000 -2.598) 2.863 1.943 ( 0.941 0.000 0.434) 1.037 1.977 ( -0.914 0.000 -2.996) 3.132 1.989 ( 1.546 0.000 -0.680) 1.689 2.004 ( 0.848 0.000 -1.995) 2.168 2.080 ( 0.089 0.000 3.437) 3.439 2.096 ( -0.341 0.000 -0.169) 0.380 2.110 ( 0.734 0.000 -1.127) 1.345 2.116 ( 0.740 0.000 -0.627) 0.970 2.121 ( -0.459 0.000 -1.180) 1.266 2.165 ( 0.264 0.000 -0.047) 0.268 2.172 ( 0.567 0.000 -0.543) 0.785 2.178 ( -1.726 0.000 -4.288) 4.623 2.220 ( 0.352 0.000 0.575) 0.674 2.234 ( 0.205 0.000 -0.900) 0.923 2.473 ( 0.522 0.000 -1.095) 1.213 2.478 ( 0.557 0.000 -1.632) 1.725 3.435 ( 0.032 0.000 -0.011) 0.033 3.443 ( -0.296 0.000 -0.682) 0.744 3.512 ( 2.216 0.000 -0.407) 2.253 3.516 ( 1.947 0.000 -0.754) 2.088 3.990 ( 0.804 0.000 6.879) 6.925 4.067 ( -3.202 0.000 -0.065) 3.203 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -2.433 0.000 3.036) 3.890 0.644 ( 2.433 0.000 3.036) 3.890 0.699 ( -1.752 0.000 0.595) 1.850 0.699 ( 1.752 0.000 0.595) 1.850 0.723 ( -1.835 0.000 1.382) 2.297 0.723 ( 1.835 0.000 1.382) 2.297 0.797 ( -1.803 0.000 -1.996) 2.690 0.797 ( 1.803 0.000 -1.996) 2.690 0.871 ( -0.804 0.000 1.447) 1.656 0.871 ( 0.804 0.000 1.447) 1.656 0.949 ( -0.654 0.000 0.210) 0.687 0.949 ( 0.654 0.000 0.210) 0.687 0.967 ( -1.547 0.000 -0.730) 1.711 0.967 ( 1.547 0.000 -0.730) 1.711 0.996 ( -0.436 0.000 1.375) 1.442 0.996 ( 0.436 0.000 1.375) 1.442 1.027 ( -0.480 0.000 0.761) 0.900 1.027 ( 0.480 0.000 0.761) 0.900 1.104 ( -0.659 0.000 2.458) 2.545 1.104 ( 0.659 0.000 2.458) 2.545 1.172 ( -2.566 0.000 4.986) 5.608 1.172 ( 2.566 0.000 4.986) 5.608 1.205 ( -0.163 0.000 -0.709) 0.727 1.205 ( 0.163 0.000 -0.709) 0.727 1.238 ( -3.010 0.000 -0.825) 3.121 1.238 ( 3.010 0.000 -0.825) 3.121 1.287 ( -0.274 0.000 -1.917) 1.936 1.287 ( 0.274 0.000 -1.917) 1.936 1.412 ( -0.695 0.000 -0.411) 0.808 1.412 ( 0.695 0.000 -0.411) 0.808 1.484 ( -0.973 0.000 -0.159) 0.986 1.484 ( 0.973 0.000 -0.159) 0.986 1.579 ( -0.928 0.000 2.844) 2.992 1.579 ( 0.928 0.000 2.844) 2.992 1.748 ( -0.255 0.000 0.359) 0.441 1.748 ( 0.255 0.000 0.359) 0.441 1.770 ( -0.782 0.000 1.414) 1.615 1.770 ( 0.782 0.000 1.414) 1.616 1.770 ( -0.157 0.000 -0.152) 0.218 1.770 ( 0.157 0.000 -0.152) 0.218 1.815 ( -1.001 0.000 -2.479) 2.673 1.815 ( 1.001 0.000 -2.479) 2.673 1.877 ( -0.012 0.000 -2.981) 2.981 1.877 ( 0.012 0.000 -2.981) 2.981 1.962 ( -0.780 0.000 -0.069) 0.783 1.962 ( 0.780 0.000 -0.069) 0.783 2.010 ( -0.381 0.000 -1.727) 1.769 2.010 ( 0.381 0.000 -1.727) 1.769 2.086 ( -0.595 0.000 1.133) 1.280 2.086 ( 0.595 0.000 1.133) 1.280 2.114 ( -0.214 0.000 -0.759) 0.789 2.114 ( 0.214 0.000 -0.759) 0.789 2.144 ( -1.697 0.000 -2.767) 3.246 2.144 ( 1.697 0.000 -2.767) 3.246 2.172 ( -0.369 0.000 0.078) 0.378 2.172 ( 0.369 0.000 0.078) 0.378 2.230 ( -0.541 0.000 -0.227) 0.587 2.230 ( 0.541 0.000 -0.227) 0.587 2.481 ( -0.199 0.000 -1.602) 1.614 2.481 ( 0.199 0.000 -1.602) 1.614 3.438 ( -0.217 0.000 -0.409) 0.463 3.438 ( 0.217 0.000 -0.409) 0.463 3.535 ( -0.074 0.000 -0.659) 0.663 3.535 ( 0.074 0.000 -0.659) 0.663 4.017 ( -2.085 0.000 3.762) 4.301 4.017 ( 2.085 0.000 3.762) 4.301 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 2.503 2.503 1.305) 3.773 0.392 ( 1.168 1.168 0.633) 1.769 0.559 ( 6.956 6.956 3.018) 10.290 0.584 ( 7.395 7.395 -0.038) 10.458 0.717 ( 0.653 0.653 4.897) 4.983 0.730 ( 2.176 2.176 6.423) 7.122 0.797 ( 0.146 0.146 -1.579) 1.592 0.831 ( 1.477 1.477 -2.967) 3.629 0.880 ( 1.069 1.069 4.826) 5.057 0.892 ( -2.218 -2.218 4.105) 5.167 0.942 ( -1.710 -1.710 -0.998) 2.617 0.960 ( -2.895 -2.895 -1.666) 4.420 0.975 ( -1.535 -1.535 1.700) 2.757 1.003 ( -0.154 -0.154 2.990) 2.998 1.026 ( -1.989 -1.989 -3.247) 4.295 1.041 ( 0.294 0.294 1.163) 1.235 1.055 ( -0.211 -0.211 0.692) 0.753 1.057 ( 0.099 0.099 -1.397) 1.404 1.085 ( -0.435 -0.435 1.206) 1.354 1.092 ( 0.640 0.640 3.751) 3.859 1.100 ( -0.391 -0.391 0.738) 0.922 1.178 ( -0.163 -0.163 5.622) 5.627 1.228 ( -0.185 -0.185 3.568) 3.577 1.251 ( 0.232 0.232 -3.820) 3.834 1.268 ( -2.189 -2.189 -1.256) 3.340 1.291 ( -1.055 -1.055 2.346) 2.780 1.316 ( -1.118 -1.118 1.108) 1.931 1.363 ( -1.512 -1.512 -2.231) 3.090 1.382 ( 0.109 0.109 -1.381) 1.390 1.400 ( 0.333 0.333 -2.347) 2.394 1.509 ( -0.314 -0.314 1.551) 1.613 1.543 ( 0.730 0.730 -1.363) 1.710 1.555 ( 0.396 0.396 0.448) 0.718 1.604 ( -0.516 -0.516 -0.832) 1.107 1.710 ( 0.421 0.421 1.143) 1.288 1.731 ( 0.610 0.610 -0.521) 1.008 1.741 ( 1.039 1.039 0.101) 1.473 1.763 ( 0.626 0.626 -1.100) 1.412 1.789 ( -0.319 -0.319 0.052) 0.454 1.798 ( 1.031 1.031 -0.835) 1.680 1.813 ( -0.738 -0.738 -0.175) 1.058 1.817 ( -0.280 -0.280 1.069) 1.140 1.854 ( -0.264 -0.264 -0.218) 0.432 1.862 ( -0.445 -0.445 -0.491) 0.798 1.930 ( -0.272 -0.272 0.349) 0.519 1.953 ( 0.550 0.550 -1.010) 1.275 1.983 ( 0.424 0.424 -2.697) 2.763 1.990 ( -1.249 -1.249 -4.196) 4.553 2.082 ( 0.204 0.204 4.660) 4.669 2.093 ( -0.619 -0.619 -0.614) 1.069 2.093 ( 0.256 0.256 -1.041) 1.102 2.122 ( -0.119 -0.119 -0.186) 0.251 2.137 ( 0.278 0.278 -0.990) 1.065 2.158 ( 0.687 0.687 -0.701) 1.199 2.160 ( 0.655 0.655 -0.443) 1.026 2.202 ( -0.391 -0.391 -4.842) 4.873 2.221 ( 0.316 0.316 0.366) 0.578 2.230 ( 0.489 0.489 -1.073) 1.277 2.460 ( -0.632 -0.632 -0.756) 1.170 2.463 ( -0.092 -0.092 -1.226) 1.232 3.459 ( 1.091 1.091 -0.025) 1.543 3.462 ( 1.344 1.344 -0.435) 1.950 3.475 ( 1.434 1.434 -0.162) 2.035 3.483 ( 1.784 1.784 -0.910) 2.682 3.979 ( -0.424 -0.424 8.386) 8.408 4.099 ( -2.770 -2.770 -2.666) 4.738 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 6.106 -5.352 1.075) 8.190 0.490 ( 7.375 -5.047 0.348) 8.943 0.642 ( 1.483 -0.488 4.756) 5.006 0.676 ( 0.786 0.754 1.685) 2.006 0.728 ( 1.949 3.751 2.054) 4.699 0.761 ( -1.811 0.141 0.049) 1.817 0.817 ( -0.869 0.614 0.932) 1.415 0.836 ( 1.765 0.212 0.845) 1.968 0.856 ( -2.684 -0.084 -2.030) 3.367 0.886 ( 0.029 -0.526 -1.852) 1.925 0.915 ( -0.132 -0.835 -0.133) 0.855 0.921 ( 0.167 -2.717 0.863) 2.856 0.951 ( -0.841 -1.340 1.577) 2.234 0.988 ( -0.672 -0.739 0.060) 1.000 1.003 ( -0.057 0.027 1.890) 1.891 1.032 ( -1.093 0.039 -0.037) 1.094 1.045 ( -0.546 1.154 0.523) 1.379 1.070 ( -0.533 0.508 1.087) 1.313 1.078 ( 0.518 -0.788 1.507) 1.778 1.101 ( 0.955 -0.278 -0.379) 1.064 1.116 ( 0.898 -0.844 3.686) 3.886 1.161 ( -0.969 -1.016 2.430) 2.807 1.199 ( -2.270 -0.799 2.883) 3.755 1.226 ( -0.812 -0.477 1.806) 2.037 1.267 ( 0.808 0.304 -3.718) 3.817 1.281 ( -0.155 0.204 1.808) 1.826 1.301 ( -2.826 1.880 0.140) 3.397 1.335 ( 0.380 3.654 -1.773) 4.079 1.385 ( 1.041 -0.514 -0.190) 1.176 1.425 ( 1.479 0.785 -1.403) 2.185 1.503 ( -0.265 0.611 2.222) 2.320 1.528 ( -1.764 1.892 -0.529) 2.640 1.567 ( 0.380 0.178 0.723) 0.836 1.594 ( -0.518 -0.105 1.023) 1.152 1.726 ( 1.118 -0.534 0.854) 1.505 1.742 ( 0.479 0.268 -0.074) 0.554 1.759 ( 0.516 -0.422 -0.516) 0.842 1.767 ( -1.210 -0.509 0.871) 1.575 1.773 ( 0.153 -0.137 0.498) 0.539 1.796 ( -1.012 0.882 -0.058) 1.344 1.804 ( 0.136 -0.448 -0.018) 0.468 1.830 ( -0.123 -0.520 -2.626) 2.680 1.846 ( -0.276 -1.314 -1.780) 2.229 1.858 ( 0.650 -1.255 -0.464) 1.488 1.930 ( 0.313 -1.102 0.673) 1.329 1.953 ( -0.804 -1.627 -0.975) 2.060 1.974 ( 0.410 -0.512 -3.322) 3.386 1.994 ( 0.367 -1.221 -2.759) 3.039 2.080 ( -0.308 -0.270 1.531) 1.584 2.085 ( -0.451 -0.489 0.005) 0.666 2.105 ( 0.867 -0.431 -1.032) 1.415 2.121 ( 0.125 -0.143 -0.494) 0.530 2.142 ( 0.353 1.424 -0.897) 1.719 2.159 ( -0.020 0.220 -1.070) 1.093 2.180 ( 0.545 0.703 -0.956) 1.305 2.200 ( 0.189 1.429 -1.349) 1.974 2.218 ( -0.169 0.233 0.095) 0.303 2.238 ( 0.121 0.259 -0.738) 0.791 2.453 ( 0.029 -1.815 -1.056) 2.100 2.462 ( -0.109 -1.553 -1.916) 2.469 3.464 ( 0.429 2.907 -0.353) 2.959 3.481 ( -0.119 3.357 -0.314) 3.374 3.513 ( 2.628 0.487 -0.671) 2.756 3.531 ( 2.041 1.129 -0.742) 2.448 3.976 ( 0.288 -1.391 6.523) 6.676 4.041 ( -3.061 -2.526 0.628) 4.018 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -4.895 -6.324 1.424) 8.123 0.587 ( 4.895 -6.324 1.424) 8.123 0.630 ( -4.375 -6.128 0.957) 7.589 0.630 ( 4.375 -6.128 0.957) 7.589 0.736 ( -0.942 1.569 0.585) 1.921 0.736 ( 0.942 1.569 0.585) 1.921 0.808 ( -1.394 1.187 -0.217) 1.843 0.808 ( 1.394 1.187 -0.217) 1.843 0.871 ( -1.850 -0.501 0.235) 1.931 0.871 ( 1.850 -0.501 0.235) 1.931 0.925 ( -0.935 -1.844 0.375) 2.101 0.925 ( 0.935 -1.844 0.375) 2.101 0.985 ( -2.946 1.649 0.941) 3.505 0.985 ( 2.946 1.649 0.941) 3.505 1.002 ( -1.171 0.102 0.338) 1.223 1.002 ( 1.171 0.102 0.338) 1.223 1.048 ( -1.221 1.749 0.247) 2.147 1.048 ( 1.221 1.749 0.247) 2.147 1.088 ( -0.790 -1.469 1.310) 2.121 1.088 ( 0.790 -1.469 1.310) 2.121 1.151 ( -2.071 -1.723 1.335) 3.007 1.151 ( 2.071 -1.723 1.335) 3.007 1.193 ( -2.180 -0.432 2.978) 3.716 1.193 ( 2.180 -0.432 2.978) 3.716 1.280 ( -0.237 0.965 -0.483) 1.104 1.280 ( 0.237 0.965 -0.483) 1.104 1.298 ( -2.712 3.052 -1.464) 4.337 1.298 ( 2.712 3.052 -1.464) 4.337 1.431 ( -1.806 2.206 0.718) 2.940 1.431 ( 1.806 2.206 0.718) 2.940 1.499 ( -0.423 1.410 -0.262) 1.495 1.499 ( 0.423 1.410 -0.262) 1.495 1.579 ( -0.995 -0.031 2.303) 2.509 1.579 ( 0.995 -0.031 2.303) 2.509 1.744 ( -0.603 -0.551 0.564) 0.992 1.744 ( 0.603 -0.551 0.564) 0.992 1.753 ( -0.641 -0.528 0.340) 0.897 1.753 ( 0.641 -0.528 0.340) 0.897 1.782 ( -0.658 -0.126 -0.478) 0.823 1.782 ( 0.658 -0.126 -0.478) 0.823 1.812 ( -0.943 0.116 -1.025) 1.398 1.812 ( 0.943 0.116 -1.025) 1.398 1.859 ( -0.829 -2.496 -1.839) 3.209 1.859 ( 0.829 -2.496 -1.839) 3.209 1.938 ( -0.592 -1.546 -0.378) 1.698 1.938 ( 0.592 -1.546 -0.378) 1.698 1.991 ( -0.750 -1.352 -2.477) 2.920 1.991 ( 0.750 -1.352 -2.477) 2.920 2.077 ( -0.152 -0.699 -0.095) 0.721 2.077 ( 0.152 -0.699 -0.095) 0.721 2.118 ( -0.518 -0.481 -0.757) 1.036 2.118 ( 0.518 -0.481 -0.757) 1.036 2.154 ( -0.653 0.976 -1.203) 1.681 2.154 ( 0.653 0.976 -1.203) 1.681 2.190 ( -0.805 1.711 -0.054) 1.892 2.190 ( 0.805 1.711 -0.054) 1.892 2.231 ( -0.860 0.164 -0.385) 0.957 2.231 ( 0.860 0.164 -0.385) 0.957 2.458 ( -0.310 -2.298 -1.704) 2.878 2.458 ( 0.310 -2.298 -1.704) 2.878 3.474 ( -0.574 3.432 -0.377) 3.500 3.474 ( 0.574 3.432 -0.377) 3.500 3.545 ( -0.568 1.066 -0.770) 1.432 3.545 ( 0.568 1.066 -0.770) 1.432 3.995 ( -1.800 -2.193 3.829) 4.766 3.995 ( 1.800 -2.193 3.829) 4.766 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.599 -0.599 1.456) 1.685 0.431 ( -0.360 -0.360 -0.978) 1.102 0.578 ( -6.064 -6.064 3.249) 9.170 0.618 ( -6.568 -6.568 -0.911) 9.334 0.767 ( 1.128 1.128 2.453) 2.926 0.770 ( 0.704 0.704 2.759) 2.933 0.832 ( 0.688 0.688 -0.481) 1.086 0.835 ( -0.480 -0.480 1.681) 1.813 0.847 ( -0.421 -0.421 -3.171) 3.226 0.873 ( -1.131 -1.131 -2.375) 2.864 0.890 ( -0.949 -0.949 -0.308) 1.377 0.903 ( 0.697 0.697 -0.060) 0.987 0.976 ( 2.405 2.405 1.012) 3.549 0.986 ( 0.550 0.550 0.233) 0.812 1.003 ( -0.065 -0.065 1.098) 1.102 1.023 ( -0.571 -0.571 -0.518) 0.959 1.047 ( -0.765 -0.765 1.443) 1.804 1.055 ( -0.986 -0.986 0.509) 1.484 1.077 ( 0.836 0.836 0.868) 1.466 1.095 ( 0.364 0.364 -0.490) 0.710 1.128 ( 0.462 0.462 2.510) 2.594 1.142 ( -1.014 -1.014 0.261) 1.458 1.188 ( -1.071 -1.071 6.075) 6.261 1.199 ( -0.881 -0.881 1.300) 1.801 1.270 ( -0.192 -0.192 -1.841) 1.861 1.279 ( -0.947 -0.947 -0.818) 1.569 1.337 ( 2.233 2.233 2.775) 4.204 1.401 ( 1.488 1.488 -4.205) 4.702 1.419 ( 4.588 4.588 1.997) 6.789 1.450 ( 2.148 2.148 -0.233) 3.047 1.508 ( 0.315 0.315 4.366) 4.389 1.554 ( 0.199 0.199 0.132) 0.310 1.568 ( -0.277 -0.277 -0.151) 0.420 1.588 ( -0.452 -0.452 0.294) 0.703 1.723 ( 0.228 0.228 0.944) 0.997 1.742 ( -0.364 -0.364 -0.730) 0.894 1.749 ( -0.365 -0.365 0.877) 1.018 1.758 ( -0.584 -0.584 -0.197) 0.849 1.771 ( -0.300 -0.300 0.341) 0.544 1.796 ( -0.592 -0.592 -0.427) 0.940 1.803 ( -1.370 -1.370 0.092) 1.939 1.805 ( -1.430 -1.430 -1.411) 2.465 1.822 ( -0.633 -0.633 -0.368) 0.968 1.828 ( -0.452 -0.452 -0.521) 0.825 1.918 ( -0.437 -0.437 0.861) 1.060 1.930 ( -1.085 -1.085 -0.225) 1.551 1.968 ( 0.004 0.004 -3.930) 3.930 1.978 ( -0.367 -0.367 -4.413) 4.444 2.071 ( -0.498 -0.498 0.599) 0.925 2.080 ( -0.687 -0.687 0.166) 0.985 2.094 ( -0.239 -0.239 -1.632) 1.666 2.106 ( -0.815 -0.815 -1.891) 2.215 2.163 ( 0.775 0.775 -0.359) 1.153 2.173 ( 0.298 0.298 -1.358) 1.422 2.193 ( 1.314 1.314 1.315) 2.276 2.224 ( 1.145 1.145 -1.186) 2.007 2.227 ( 0.089 0.089 0.830) 0.839 2.244 ( 0.373 0.373 -1.193) 1.305 2.419 ( -1.468 -1.468 -1.288) 2.443 2.429 ( -1.686 -1.686 -2.290) 3.306 3.518 ( 1.877 1.877 0.261) 2.667 3.534 ( 1.404 1.404 0.492) 2.045 3.536 ( 2.353 2.353 -1.531) 3.663 3.557 ( 1.782 1.782 -1.698) 3.039 3.949 ( -1.071 -1.071 5.563) 5.766 3.987 ( -2.877 -2.877 2.191) 4.621 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -5.584 -6.758 1.528) 8.898 0.455 ( 5.584 -6.758 1.528) 8.898 0.489 ( -5.817 -7.543 -0.827) 9.561 0.489 ( 5.817 -7.543 -0.827) 9.561 0.780 ( -0.601 2.136 1.029) 2.446 0.780 ( 0.601 2.136 1.029) 2.446 0.825 ( -1.021 0.873 0.306) 1.378 0.825 ( 1.021 0.873 0.306) 1.378 0.856 ( -1.583 -0.665 -1.326) 2.169 0.856 ( 1.583 -0.665 -1.326) 2.169 0.898 ( -1.262 -1.441 0.083) 1.917 0.898 ( 1.262 -1.441 0.083) 1.917 0.997 ( -0.421 0.125 0.420) 0.608 0.997 ( 0.421 0.125 0.420) 0.608 1.013 ( -0.999 0.333 -0.574) 1.199 1.013 ( 0.999 0.333 -0.574) 1.199 1.045 ( -0.210 -1.430 1.404) 2.015 1.045 ( 0.210 -1.430 1.404) 2.015 1.093 ( -1.384 2.063 0.481) 2.531 1.093 ( 1.384 2.063 0.481) 2.531 1.131 ( -1.440 -0.337 0.362) 1.523 1.131 ( 1.440 -0.337 0.362) 1.523 1.182 ( -0.871 -1.035 4.361) 4.566 1.182 ( 0.871 -1.035 4.361) 4.566 1.266 ( -0.380 -1.434 -1.214) 1.917 1.266 ( 0.380 -1.434 -1.214) 1.917 1.385 ( -2.364 5.061 -0.417) 5.602 1.385 ( 2.364 5.061 -0.417) 5.602 1.487 ( -0.611 3.034 2.462) 3.955 1.487 ( 0.611 3.034 2.462) 3.955 1.524 ( -2.224 0.787 0.568) 2.426 1.524 ( 2.224 0.787 0.568) 2.426 1.573 ( -1.151 -0.646 0.533) 1.424 1.573 ( 1.151 -0.646 0.533) 1.424 1.731 ( -0.530 -0.615 0.138) 0.824 1.731 ( 0.530 -0.615 0.138) 0.824 1.748 ( -0.238 -0.173 0.444) 0.533 1.748 ( 0.238 -0.173 0.444) 0.533 1.770 ( -0.375 -1.349 0.035) 1.401 1.770 ( 0.375 -1.349 0.035) 1.401 1.797 ( -0.299 -2.284 -1.111) 2.558 1.797 ( 0.299 -2.284 -1.111) 2.558 1.820 ( -0.327 0.262 -0.085) 0.428 1.820 ( 0.327 0.262 -0.085) 0.428 1.916 ( -0.389 -1.256 0.151) 1.323 1.916 ( 0.389 -1.256 0.151) 1.323 1.973 ( -0.338 -0.420 -4.239) 4.273 1.973 ( 0.338 -0.420 -4.239) 4.273 2.067 ( -0.259 -0.522 -0.020) 0.583 2.067 ( 0.259 -0.522 -0.020) 0.583 2.097 ( -0.336 -1.158 -1.766) 2.139 2.097 ( 0.336 -1.158 -1.766) 2.139 2.172 ( -0.284 0.638 -0.601) 0.922 2.172 ( 0.284 0.638 -0.601) 0.922 2.218 ( -1.006 1.116 1.073) 1.846 2.218 ( 1.006 1.116 1.073) 1.846 2.242 ( -0.665 0.996 -0.930) 1.516 2.242 ( 0.665 0.996 -0.930) 1.516 2.408 ( -0.355 -2.611 -2.001) 3.309 2.408 ( 0.355 -2.611 -2.001) 3.309 3.539 ( -0.562 2.723 0.252) 2.792 3.539 ( 0.562 2.723 0.252) 2.792 3.572 ( -0.682 1.702 -1.584) 2.423 3.572 ( 0.682 1.702 -1.584) 2.423 3.948 ( -1.071 -2.407 4.016) 4.802 3.948 ( 1.071 -2.407 4.016) 4.802 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 0.000 1.499) 1.499 0.380 ( 0.000 0.000 1.499) 1.499 0.407 ( 0.000 0.000 -1.002) 1.002 0.407 ( 0.000 0.000 -1.002) 1.002 0.795 ( 0.000 0.000 -0.192) 0.192 0.795 ( 0.000 0.000 -0.192) 0.192 0.848 ( 0.000 0.000 -0.343) 0.343 0.848 ( 0.000 0.000 -0.343) 0.343 0.857 ( -0.000 -0.000 -1.137) 1.137 0.857 ( 0.000 0.000 -1.137) 1.137 0.865 ( -0.000 -0.000 0.250) 0.250 0.865 ( -0.000 -0.000 0.250) 0.250 0.997 ( 0.000 0.000 0.460) 0.460 0.997 ( 0.000 0.000 0.460) 0.460 1.009 ( 0.000 0.000 -0.836) 0.836 1.009 ( 0.000 0.000 -0.836) 0.836 1.038 ( 0.000 0.000 1.834) 1.834 1.038 ( 0.000 0.000 1.834) 1.834 1.122 ( 0.000 0.000 0.576) 0.576 1.122 ( 0.000 0.000 0.576) 0.576 1.139 ( -0.000 -0.000 -1.039) 1.039 1.139 ( 0.000 0.000 -1.039) 1.039 1.155 ( 0.000 0.000 5.008) 5.008 1.155 ( 0.000 0.000 5.008) 5.008 1.249 ( 0.000 0.000 -0.193) 0.193 1.249 ( 0.000 0.000 -0.193) 0.193 1.454 ( 0.000 0.000 -2.916) 2.916 1.454 ( -0.000 -0.000 -2.916) 2.916 1.505 ( 0.000 0.000 3.617) 3.617 1.505 ( 0.000 0.000 3.617) 3.617 1.530 ( 0.000 0.000 4.546) 4.546 1.530 ( 0.000 0.000 4.546) 4.546 1.565 ( -0.000 -0.000 -1.874) 1.874 1.565 ( 0.000 0.000 -1.874) 1.874 1.725 ( 0.000 0.000 -0.384) 0.384 1.725 ( 0.000 0.000 -0.384) 0.384 1.746 ( 0.000 0.000 0.737) 0.737 1.746 ( 0.000 0.000 0.737) 0.737 1.749 ( 0.000 0.000 0.644) 0.644 1.749 ( 0.000 0.000 0.644) 0.644 1.782 ( 0.000 0.000 -1.145) 1.145 1.782 ( 0.000 0.000 -1.145) 1.145 1.823 ( 0.000 0.000 0.106) 0.106 1.823 ( 0.000 0.000 0.106) 0.106 1.899 ( 0.000 0.000 0.194) 0.194 1.899 ( 0.000 0.000 0.194) 0.194 1.971 ( 0.000 0.000 -4.661) 4.661 1.971 ( 0.000 0.000 -4.661) 4.661 2.059 ( 0.000 0.000 0.151) 0.151 2.059 ( 0.000 0.000 0.151) 0.151 2.087 ( 0.000 0.000 -2.144) 2.144 2.087 ( 0.000 0.000 -2.144) 2.144 2.177 ( 0.000 0.000 -0.578) 0.578 2.177 ( 0.000 0.000 -0.578) 0.578 2.230 ( 0.000 0.000 1.494) 1.494 2.230 ( 0.000 0.000 1.494) 1.494 2.255 ( 0.000 0.000 -0.949) 0.949 2.255 ( 0.000 0.000 -0.949) 0.949 2.379 ( 0.000 0.000 -2.279) 2.279 2.379 ( 0.000 0.000 -2.279) 2.279 3.563 ( 0.000 0.000 0.751) 0.751 3.563 ( 0.000 0.000 0.751) 0.751 3.593 ( 0.000 0.000 -2.232) 2.232 3.593 ( 0.000 0.000 -2.232) 2.232 3.922 ( 0.000 0.000 4.174) 4.174 3.922 ( 0.000 0.000 4.174) 4.174 =================== 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 3/11880 10.0 14.359 14.359 7.671 -0.000 0.000 0.000 3/11880 20.0 3.803 3.803 2.543 -0.000 0.000 0.000 3/11880 30.0 2.006 2.006 1.458 -0.000 0.000 0.000 3/11880 40.0 1.361 1.361 1.038 -0.000 0.000 0.000 3/11880 50.0 1.036 1.036 0.817 -0.000 0.000 0.000 3/11880 60.0 0.840 0.840 0.679 -0.000 0.000 0.000 3/11880 70.0 0.708 0.708 0.583 -0.000 0.000 0.000 3/11880 80.0 0.613 0.613 0.513 -0.000 0.000 0.000 3/11880 90.0 0.541 0.541 0.458 -0.000 0.000 0.000 3/11880 100.0 0.485 0.485 0.414 -0.000 0.000 0.000 3/11880 110.0 0.439 0.439 0.378 -0.000 0.000 0.000 3/11880 120.0 0.401 0.401 0.347 -0.000 -0.000 0.000 3/11880 130.0 0.370 0.370 0.322 -0.000 -0.000 0.000 3/11880 140.0 0.343 0.343 0.300 -0.000 -0.000 0.000 3/11880 150.0 0.319 0.319 0.280 -0.000 -0.000 0.000 3/11880 160.0 0.299 0.299 0.263 -0.000 -0.000 0.000 3/11880 170.0 0.281 0.281 0.248 -0.000 -0.000 0.000 3/11880 180.0 0.266 0.266 0.235 -0.000 -0.000 0.000 3/11880 190.0 0.251 0.251 0.223 -0.000 -0.000 0.000 3/11880 200.0 0.239 0.239 0.212 -0.000 -0.000 0.000 3/11880 210.0 0.227 0.227 0.202 -0.000 -0.000 0.000 3/11880 220.0 0.217 0.217 0.193 -0.000 -0.000 0.000 3/11880 230.0 0.207 0.207 0.185 -0.000 -0.000 0.000 3/11880 240.0 0.199 0.199 0.178 -0.000 -0.000 0.000 3/11880 250.0 0.191 0.191 0.171 -0.000 -0.000 0.000 3/11880 260.0 0.183 0.183 0.164 -0.000 -0.000 0.000 3/11880 270.0 0.177 0.177 0.158 -0.000 -0.000 0.000 3/11880 280.0 0.170 0.170 0.153 -0.000 -0.000 0.000 3/11880 290.0 0.164 0.164 0.148 -0.000 -0.000 0.000 3/11880 300.0 0.159 0.159 0.143 -0.000 -0.000 0.000 3/11880 310.0 0.154 0.154 0.138 -0.000 -0.000 0.000 3/11880 320.0 0.149 0.149 0.134 -0.000 -0.000 0.000 3/11880 330.0 0.144 0.144 0.130 -0.000 -0.000 0.000 3/11880 340.0 0.140 0.140 0.126 -0.000 -0.000 0.000 3/11880 350.0 0.136 0.136 0.123 -0.000 -0.000 0.000 3/11880 360.0 0.132 0.132 0.119 -0.000 -0.000 0.000 3/11880 370.0 0.129 0.129 0.116 -0.000 -0.000 0.000 3/11880 380.0 0.125 0.125 0.113 -0.000 -0.000 0.000 3/11880 390.0 0.122 0.122 0.110 -0.000 -0.000 0.000 3/11880 400.0 0.119 0.119 0.108 -0.000 -0.000 0.000 3/11880 410.0 0.116 0.116 0.105 -0.000 -0.000 0.000 3/11880 420.0 0.113 0.113 0.102 -0.000 -0.000 0.000 3/11880 430.0 0.111 0.111 0.100 -0.000 -0.000 0.000 3/11880 440.0 0.108 0.108 0.098 -0.000 -0.000 0.000 3/11880 450.0 0.106 0.106 0.096 -0.000 -0.000 0.000 3/11880 460.0 0.104 0.104 0.094 -0.000 -0.000 0.000 3/11880 470.0 0.101 0.101 0.092 -0.000 -0.000 0.000 3/11880 480.0 0.099 0.099 0.090 -0.000 -0.000 0.000 3/11880 490.0 0.097 0.097 0.088 -0.000 -0.000 0.000 3/11880 500.0 0.095 0.095 0.086 -0.000 -0.000 0.000 3/11880 510.0 0.093 0.093 0.085 -0.000 -0.000 0.000 3/11880 520.0 0.092 0.092 0.083 -0.000 -0.000 0.000 3/11880 530.0 0.090 0.090 0.081 -0.000 -0.000 0.000 3/11880 540.0 0.088 0.088 0.080 -0.000 -0.000 0.000 3/11880 550.0 0.087 0.087 0.078 -0.000 -0.000 0.000 3/11880 560.0 0.085 0.085 0.077 -0.000 -0.000 0.000 3/11880 570.0 0.084 0.084 0.076 -0.000 -0.000 0.000 3/11880 580.0 0.082 0.082 0.074 -0.000 -0.000 0.000 3/11880 590.0 0.081 0.081 0.073 -0.000 -0.000 0.000 3/11880 600.0 0.079 0.079 0.072 -0.000 -0.000 0.000 3/11880 610.0 0.078 0.078 0.071 -0.000 -0.000 0.000 3/11880 620.0 0.077 0.077 0.070 -0.000 -0.000 0.000 3/11880 630.0 0.076 0.076 0.069 -0.000 -0.000 0.000 3/11880 640.0 0.074 0.074 0.068 -0.000 -0.000 0.000 3/11880 650.0 0.073 0.073 0.067 -0.000 -0.000 0.000 3/11880 660.0 0.072 0.072 0.066 -0.000 -0.000 0.000 3/11880 670.0 0.071 0.071 0.065 -0.000 -0.000 0.000 3/11880 680.0 0.070 0.070 0.064 -0.000 -0.000 0.000 3/11880 690.0 0.069 0.069 0.063 -0.000 -0.000 0.000 3/11880 700.0 0.068 0.068 0.062 -0.000 -0.000 0.000 3/11880 710.0 0.067 0.067 0.061 -0.000 -0.000 0.000 3/11880 720.0 0.066 0.066 0.060 -0.000 -0.000 0.000 3/11880 730.0 0.065 0.065 0.059 -0.000 -0.000 0.000 3/11880 740.0 0.064 0.064 0.058 -0.000 -0.000 0.000 3/11880 750.0 0.064 0.064 0.058 -0.000 -0.000 0.000 3/11880 760.0 0.063 0.063 0.057 -0.000 -0.000 0.000 3/11880 770.0 0.062 0.062 0.056 -0.000 -0.000 0.000 3/11880 780.0 0.061 0.061 0.055 -0.000 -0.000 0.000 3/11880 790.0 0.060 0.060 0.055 -0.000 -0.000 0.000 3/11880 800.0 0.060 0.060 0.054 -0.000 -0.000 0.000 3/11880 810.0 0.059 0.059 0.053 -0.000 -0.000 0.000 3/11880 820.0 0.058 0.058 0.053 -0.000 -0.000 0.000 3/11880 830.0 0.057 0.057 0.052 -0.000 -0.000 0.000 3/11880 840.0 0.057 0.057 0.052 -0.000 -0.000 0.000 3/11880 850.0 0.056 0.056 0.051 -0.000 -0.000 0.000 3/11880 860.0 0.055 0.055 0.050 -0.000 -0.000 0.000 3/11880 870.0 0.055 0.055 0.050 -0.000 -0.000 0.000 3/11880 880.0 0.054 0.054 0.049 -0.000 -0.000 0.000 3/11880 890.0 0.054 0.054 0.049 -0.000 -0.000 0.000 3/11880 900.0 0.053 0.053 0.048 -0.000 -0.000 0.000 3/11880 910.0 0.052 0.052 0.048 -0.000 -0.000 0.000 3/11880 920.0 0.052 0.052 0.047 -0.000 -0.000 0.000 3/11880 930.0 0.051 0.051 0.047 -0.000 -0.000 0.000 3/11880 940.0 0.051 0.051 0.046 -0.000 -0.000 0.000 3/11880 950.0 0.050 0.050 0.046 -0.000 -0.000 0.000 3/11880 960.0 0.050 0.050 0.045 -0.000 -0.000 0.000 3/11880 970.0 0.049 0.049 0.045 -0.000 -0.000 0.000 3/11880 980.0 0.049 0.049 0.044 -0.000 -0.000 0.000 3/11880 990.0 0.048 0.048 0.044 -0.000 -0.000 0.000 3/11880 1000.0 0.048 0.048 0.043 -0.000 -0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:18:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|