----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:10:49]------------------------- 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: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_132 (214) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.087144559999999 6.087144559999999 6.087144559999999 b 6.087144559999999 -6.087144559999999 6.087144559999999 c 6.087144559999999 6.087144559999999 -6.087144559999999 Atomic positions (fractional): *1 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 2 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 4 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 *5 Ca 0.03373354935697 0.26686677467849 0.01686677467849 40.078 6 Ca 0.48313322532151 0.23313322532151 0.46626645064303 40.078 7 Ca 0.75000000000000 0.01686677467849 0.48313322532151 40.078 8 Ca 0.01686677467849 0.48313322532151 0.75000000000000 40.078 9 Ca 0.01686677467849 0.03373354935697 0.26686677467849 40.078 10 Ca 0.23313322532151 0.46626645064303 0.48313322532151 40.078 11 Ca 0.26686677467849 0.01686677467849 0.03373354935697 40.078 12 Ca 0.23313322532151 0.26686677467849 0.75000000000000 40.078 13 Ca 0.46626645064303 0.48313322532151 0.23313322532151 40.078 14 Ca 0.75000000000000 0.23313322532151 0.26686677467849 40.078 15 Ca 0.26686677467849 0.75000000000000 0.23313322532151 40.078 16 Ca 0.48313322532151 0.75000000000000 0.01686677467849 40.078 *17 I 0.75510205332842 0.51020410665684 0.50510205332842 126.904 18 I 0.25000000000000 0.75510205332842 0.74489794667158 126.904 19 I 0.51020410665684 0.50510205332842 0.75510205332842 126.904 20 I 0.99489794667158 0.50510205332842 0.25000000000000 126.904 21 I 0.74489794667158 0.25000000000000 0.75510205332842 126.904 22 I 0.50510205332842 0.25000000000000 0.99489794667158 126.904 23 I 0.75510205332842 0.74489794667158 0.25000000000000 126.904 24 I 0.74489794667158 0.99489794667158 0.98979589334316 126.904 25 I 0.25000000000000 0.99489794667158 0.50510205332842 126.904 26 I 0.98979589334316 0.74489794667158 0.99489794667158 126.904 27 I 0.99489794667158 0.98979589334316 0.74489794667158 126.904 28 I 0.50510205332842 0.75510205332842 0.51020410665684 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.174289119999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.174289119999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.174289119999997 Atomic positions (fractional): *1 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 1 2 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 3 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 3 4 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 4 5 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 1 6 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 7 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 3 8 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 4 *9 Ca 0.12500000000000 0.89186677467849 0.14186677467849 40.078 > 5 10 Ca 0.60813322532151 0.85813322532151 0.62500000000000 40.078 > 6 11 Ca 0.37500000000000 0.10813322532151 0.64186677467849 40.078 > 7 12 Ca 0.60813322532151 0.14186677467849 0.87500000000000 40.078 > 8 13 Ca 0.14186677467849 0.12500000000000 0.89186677467849 40.078 > 9 14 Ca 0.35813322532151 0.12500000000000 0.10813322532151 40.078 > 10 15 Ca 0.39186677467849 0.64186677467849 0.62500000000000 40.078 > 11 16 Ca 0.39186677467849 0.35813322532151 0.87500000000000 40.078 > 12 17 Ca 0.12500000000000 0.10813322532151 0.35813322532151 40.078 > 13 18 Ca 0.37500000000000 0.89186677467849 0.85813322532151 40.078 > 14 19 Ca 0.35813322532151 0.87500000000000 0.39186677467849 40.078 > 15 20 Ca 0.14186677467849 0.87500000000000 0.60813322532151 40.078 > 16 21 Ca 0.62500000000000 0.39186677467849 0.64186677467849 40.078 > 5 22 Ca 0.10813322532151 0.35813322532151 0.12500000000000 40.078 > 6 23 Ca 0.87500000000000 0.60813322532151 0.14186677467849 40.078 > 7 24 Ca 0.10813322532151 0.64186677467849 0.37500000000000 40.078 > 8 25 Ca 0.64186677467849 0.62500000000000 0.39186677467849 40.078 > 9 26 Ca 0.85813322532151 0.62500000000000 0.60813322532151 40.078 > 10 27 Ca 0.89186677467849 0.14186677467849 0.12500000000000 40.078 > 11 28 Ca 0.89186677467849 0.85813322532151 0.37500000000000 40.078 > 12 29 Ca 0.62500000000000 0.60813322532151 0.85813322532151 40.078 > 13 30 Ca 0.87500000000000 0.39186677467849 0.35813322532151 40.078 > 14 31 Ca 0.85813322532151 0.37500000000000 0.89186677467849 40.078 > 15 32 Ca 0.64186677467849 0.37500000000000 0.10813322532151 40.078 > 16 *33 I 0.13010205332842 0.37500000000000 0.38010205332842 126.904 > 17 34 I 0.12500000000000 0.61989794667158 0.63010205332842 126.904 > 18 35 I 0.37500000000000 0.38010205332842 0.13010205332842 126.904 > 19 36 I 0.88010205332842 0.36989794667158 0.62500000000000 126.904 > 20 37 I 0.13010205332842 0.62500000000000 0.11989794667158 126.904 > 21 38 I 0.36989794667158 0.62500000000000 0.88010205332842 126.904 > 22 39 I 0.11989794667158 0.13010205332842 0.62500000000000 126.904 > 23 40 I 0.11989794667158 0.86989794667158 0.87500000000000 126.904 > 24 41 I 0.12500000000000 0.38010205332842 0.86989794667158 126.904 > 25 42 I 0.37500000000000 0.61989794667158 0.36989794667158 126.904 > 26 43 I 0.36989794667158 0.37500000000000 0.61989794667158 126.904 > 27 44 I 0.88010205332842 0.63010205332842 0.87500000000000 126.904 > 28 45 I 0.63010205332842 0.87500000000000 0.88010205332842 126.904 > 17 46 I 0.62500000000000 0.11989794667158 0.13010205332842 126.904 > 18 47 I 0.87500000000000 0.88010205332842 0.63010205332842 126.904 > 19 48 I 0.38010205332842 0.86989794667158 0.12500000000000 126.904 > 20 49 I 0.63010205332842 0.12500000000000 0.61989794667158 126.904 > 21 50 I 0.86989794667158 0.12500000000000 0.38010205332842 126.904 > 22 51 I 0.61989794667158 0.63010205332842 0.12500000000000 126.904 > 23 52 I 0.61989794667158 0.36989794667158 0.37500000000000 126.904 > 24 53 I 0.62500000000000 0.88010205332842 0.36989794667158 126.904 > 25 54 I 0.87500000000000 0.11989794667158 0.86989794667158 126.904 > 26 55 I 0.86989794667158 0.87500000000000 0.11989794667158 126.904 > 27 56 I 0.38010205332842 0.13010205332842 0.37500000000000 126.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.174289119999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.174289119999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.174289119999997 Atomic positions (fractional): *1 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 1 2 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 3 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 3 4 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 4 5 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 1 6 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 7 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 3 8 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 4 *9 Ca 0.12500000000000 0.89186677467849 0.14186677467849 40.078 > 5 10 Ca 0.60813322532151 0.85813322532151 0.62500000000000 40.078 > 6 11 Ca 0.37500000000000 0.10813322532151 0.64186677467849 40.078 > 7 12 Ca 0.60813322532151 0.14186677467849 0.87500000000000 40.078 > 8 13 Ca 0.14186677467849 0.12500000000000 0.89186677467849 40.078 > 9 14 Ca 0.35813322532151 0.12500000000000 0.10813322532151 40.078 > 10 15 Ca 0.39186677467849 0.64186677467849 0.62500000000000 40.078 > 11 16 Ca 0.39186677467849 0.35813322532151 0.87500000000000 40.078 > 12 17 Ca 0.12500000000000 0.10813322532151 0.35813322532151 40.078 > 13 18 Ca 0.37500000000000 0.89186677467849 0.85813322532151 40.078 > 14 19 Ca 0.35813322532151 0.87500000000000 0.39186677467849 40.078 > 15 20 Ca 0.14186677467849 0.87500000000000 0.60813322532151 40.078 > 16 21 Ca 0.62500000000000 0.39186677467849 0.64186677467849 40.078 > 5 22 Ca 0.10813322532151 0.35813322532151 0.12500000000000 40.078 > 6 23 Ca 0.87500000000000 0.60813322532151 0.14186677467849 40.078 > 7 24 Ca 0.10813322532151 0.64186677467849 0.37500000000000 40.078 > 8 25 Ca 0.64186677467849 0.62500000000000 0.39186677467849 40.078 > 9 26 Ca 0.85813322532151 0.62500000000000 0.60813322532151 40.078 > 10 27 Ca 0.89186677467849 0.14186677467849 0.12500000000000 40.078 > 11 28 Ca 0.89186677467849 0.85813322532151 0.37500000000000 40.078 > 12 29 Ca 0.62500000000000 0.60813322532151 0.85813322532151 40.078 > 13 30 Ca 0.87500000000000 0.39186677467849 0.35813322532151 40.078 > 14 31 Ca 0.85813322532151 0.37500000000000 0.89186677467849 40.078 > 15 32 Ca 0.64186677467849 0.37500000000000 0.10813322532151 40.078 > 16 *33 I 0.13010205332842 0.37500000000000 0.38010205332842 126.904 > 17 34 I 0.12500000000000 0.61989794667158 0.63010205332842 126.904 > 18 35 I 0.37500000000000 0.38010205332842 0.13010205332842 126.904 > 19 36 I 0.88010205332842 0.36989794667158 0.62500000000000 126.904 > 20 37 I 0.13010205332842 0.62500000000000 0.11989794667158 126.904 > 21 38 I 0.36989794667158 0.62500000000000 0.88010205332842 126.904 > 22 39 I 0.11989794667158 0.13010205332842 0.62500000000000 126.904 > 23 40 I 0.11989794667158 0.86989794667158 0.87500000000000 126.904 > 24 41 I 0.12500000000000 0.38010205332842 0.86989794667158 126.904 > 25 42 I 0.37500000000000 0.61989794667158 0.36989794667158 126.904 > 26 43 I 0.36989794667158 0.37500000000000 0.61989794667158 126.904 > 27 44 I 0.88010205332842 0.63010205332842 0.87500000000000 126.904 > 28 45 I 0.63010205332842 0.87500000000000 0.88010205332842 126.904 > 17 46 I 0.62500000000000 0.11989794667158 0.13010205332842 126.904 > 18 47 I 0.87500000000000 0.88010205332842 0.63010205332842 126.904 > 19 48 I 0.38010205332842 0.86989794667158 0.12500000000000 126.904 > 20 49 I 0.63010205332842 0.12500000000000 0.61989794667158 126.904 > 21 50 I 0.86989794667158 0.12500000000000 0.38010205332842 126.904 > 22 51 I 0.61989794667158 0.63010205332842 0.12500000000000 126.904 > 23 52 I 0.61989794667158 0.36989794667158 0.37500000000000 126.904 > 24 53 I 0.62500000000000 0.88010205332842 0.36989794667158 126.904 > 25 54 I 0.87500000000000 0.11989794667158 0.86989794667158 126.904 > 26 55 I 0.86989794667158 0.87500000000000 0.11989794667158 126.904 > 27 56 I 0.38010205332842 0.13010205332842 0.37500000000000 126.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 -------------------------- Born effective charges -------------------------- 1 P -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 2 P -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 3 P -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 4 P -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 5 Ca 1.8214825 0.1014875 -0.1014875 0.1246156 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 6 Ca 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 0.1246156 -0.1014875 0.1014875 1.8214825 7 Ca 1.8214825 0.1014875 0.1014875 0.1246156 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 8 Ca 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 0.1246156 0.1014875 0.1014875 1.8214825 9 Ca 2.3957829 -0.1246156 -0.2324176 -0.1014875 1.8214825 0.1014875 -0.2324176 0.1246156 2.3957829 10 Ca 2.3957829 0.1246156 -0.2324176 0.1014875 1.8214825 -0.1014875 -0.2324176 -0.1246156 2.3957829 11 Ca 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 -0.1246156 0.1014875 -0.1014875 1.8214825 12 Ca 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 -0.1246156 -0.1014875 -0.1014875 1.8214825 13 Ca 1.8214825 -0.1014875 0.1014875 -0.1246156 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 14 Ca 1.8214825 -0.1014875 -0.1014875 -0.1246156 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 15 Ca 2.3957829 -0.1246156 0.2324176 -0.1014875 1.8214825 -0.1014875 0.2324176 -0.1246156 2.3957829 16 Ca 2.3957829 0.1246156 0.2324176 0.1014875 1.8214825 0.1014875 0.2324176 0.1246156 2.3957829 17 I -1.0102022 0.1172324 -0.0306150 0.0834424 -1.7317792 -0.0834424 -0.0306150 -0.1172324 -1.0102022 18 I -1.7317792 -0.0834424 -0.0834424 -0.1172324 -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 19 I -1.7317792 -0.0834424 0.0834424 -0.1172324 -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 20 I -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 0.1172324 0.0834424 0.0834424 -1.7317792 21 I -1.0102022 -0.1172324 0.0306150 -0.0834424 -1.7317792 -0.0834424 0.0306150 -0.1172324 -1.0102022 22 I -1.0102022 0.1172324 0.0306150 0.0834424 -1.7317792 0.0834424 0.0306150 0.1172324 -1.0102022 23 I -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 -0.1172324 -0.0834424 -0.0834424 -1.7317792 24 I -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 -0.1172324 0.0834424 -0.0834424 -1.7317792 25 I -1.7317792 0.0834424 0.0834424 0.1172324 -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 26 I -1.7317792 0.0834424 -0.0834424 0.1172324 -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 27 I -1.0102022 -0.1172324 -0.0306150 -0.0834424 -1.7317792 0.0834424 -0.0306150 0.1172324 -1.0102022 28 I -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 0.1172324 -0.0834424 0.0834424 -1.7317792 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 334 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (334, 322), data: False |-- (124, 119), data: True |-- (210, 203), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.315 Solver_block: 160 / 160 - Time: 0.160 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.521 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 334 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (334, 322), data: False |-- (124, 119), data: True |-- (210, 203), 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 06:10:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:10:56]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_132 (214) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.087144559999999 6.087144559999999 6.087144559999999 b 6.087144559999999 -6.087144559999999 6.087144559999999 c 6.087144559999999 6.087144559999999 -6.087144559999999 Atomic positions (fractional): 1 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 2 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 4 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 5 Ca 0.03373354935697 0.26686677467849 0.01686677467849 40.078 6 Ca 0.48313322532151 0.23313322532151 0.46626645064303 40.078 7 Ca 0.75000000000000 0.01686677467849 0.48313322532151 40.078 8 Ca 0.01686677467849 0.48313322532151 0.75000000000000 40.078 9 Ca 0.01686677467849 0.03373354935697 0.26686677467849 40.078 10 Ca 0.23313322532151 0.46626645064303 0.48313322532151 40.078 11 Ca 0.26686677467849 0.01686677467849 0.03373354935697 40.078 12 Ca 0.23313322532151 0.26686677467849 0.75000000000000 40.078 13 Ca 0.46626645064303 0.48313322532151 0.23313322532151 40.078 14 Ca 0.75000000000000 0.23313322532151 0.26686677467849 40.078 15 Ca 0.26686677467849 0.75000000000000 0.23313322532151 40.078 16 Ca 0.48313322532151 0.75000000000000 0.01686677467849 40.078 17 I 0.75510205332842 0.51020410665684 0.50510205332842 126.904 18 I 0.25000000000000 0.75510205332842 0.74489794667158 126.904 19 I 0.51020410665684 0.50510205332842 0.75510205332842 126.904 20 I 0.99489794667158 0.50510205332842 0.25000000000000 126.904 21 I 0.74489794667158 0.25000000000000 0.75510205332842 126.904 22 I 0.50510205332842 0.25000000000000 0.99489794667158 126.904 23 I 0.75510205332842 0.74489794667158 0.25000000000000 126.904 24 I 0.74489794667158 0.99489794667158 0.98979589334316 126.904 25 I 0.25000000000000 0.99489794667158 0.50510205332842 126.904 26 I 0.98979589334316 0.74489794667158 0.99489794667158 126.904 27 I 0.99489794667158 0.98979589334316 0.74489794667158 126.904 28 I 0.50510205332842 0.75510205332842 0.51020410665684 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.174289119999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.174289119999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.174289119999997 Atomic positions (fractional): 1 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 1 2 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 3 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 3 4 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 4 5 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 1 6 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 7 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 3 8 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 4 9 Ca 0.12500000000000 0.89186677467849 0.14186677467849 40.078 > 9 10 Ca 0.60813322532151 0.85813322532151 0.62500000000000 40.078 > 10 11 Ca 0.37500000000000 0.10813322532151 0.64186677467849 40.078 > 11 12 Ca 0.60813322532151 0.14186677467849 0.87500000000000 40.078 > 12 13 Ca 0.14186677467849 0.12500000000000 0.89186677467849 40.078 > 13 14 Ca 0.35813322532151 0.12500000000000 0.10813322532151 40.078 > 14 15 Ca 0.39186677467849 0.64186677467849 0.62500000000000 40.078 > 15 16 Ca 0.39186677467849 0.35813322532151 0.87500000000000 40.078 > 16 17 Ca 0.12500000000000 0.10813322532151 0.35813322532151 40.078 > 17 18 Ca 0.37500000000000 0.89186677467849 0.85813322532151 40.078 > 18 19 Ca 0.35813322532151 0.87500000000000 0.39186677467849 40.078 > 19 20 Ca 0.14186677467849 0.87500000000000 0.60813322532151 40.078 > 20 21 Ca 0.62500000000000 0.39186677467849 0.64186677467849 40.078 > 9 22 Ca 0.10813322532151 0.35813322532151 0.12500000000000 40.078 > 10 23 Ca 0.87500000000000 0.60813322532151 0.14186677467849 40.078 > 11 24 Ca 0.10813322532151 0.64186677467849 0.37500000000000 40.078 > 12 25 Ca 0.64186677467849 0.62500000000000 0.39186677467849 40.078 > 13 26 Ca 0.85813322532151 0.62500000000000 0.60813322532151 40.078 > 14 27 Ca 0.89186677467849 0.14186677467849 0.12500000000000 40.078 > 15 28 Ca 0.89186677467849 0.85813322532151 0.37500000000000 40.078 > 16 29 Ca 0.62500000000000 0.60813322532151 0.85813322532151 40.078 > 17 30 Ca 0.87500000000000 0.39186677467849 0.35813322532151 40.078 > 18 31 Ca 0.85813322532151 0.37500000000000 0.89186677467849 40.078 > 19 32 Ca 0.64186677467849 0.37500000000000 0.10813322532151 40.078 > 20 33 I 0.13010205332842 0.37500000000000 0.38010205332842 126.904 > 33 34 I 0.12500000000000 0.61989794667158 0.63010205332842 126.904 > 34 35 I 0.37500000000000 0.38010205332842 0.13010205332842 126.904 > 35 36 I 0.88010205332842 0.36989794667158 0.62500000000000 126.904 > 36 37 I 0.13010205332842 0.62500000000000 0.11989794667158 126.904 > 37 38 I 0.36989794667158 0.62500000000000 0.88010205332842 126.904 > 38 39 I 0.11989794667158 0.13010205332842 0.62500000000000 126.904 > 39 40 I 0.11989794667158 0.86989794667158 0.87500000000000 126.904 > 40 41 I 0.12500000000000 0.38010205332842 0.86989794667158 126.904 > 41 42 I 0.37500000000000 0.61989794667158 0.36989794667158 126.904 > 42 43 I 0.36989794667158 0.37500000000000 0.61989794667158 126.904 > 43 44 I 0.88010205332842 0.63010205332842 0.87500000000000 126.904 > 44 45 I 0.63010205332842 0.87500000000000 0.88010205332842 126.904 > 33 46 I 0.62500000000000 0.11989794667158 0.13010205332842 126.904 > 34 47 I 0.87500000000000 0.88010205332842 0.63010205332842 126.904 > 35 48 I 0.38010205332842 0.86989794667158 0.12500000000000 126.904 > 36 49 I 0.63010205332842 0.12500000000000 0.61989794667158 126.904 > 37 50 I 0.86989794667158 0.12500000000000 0.38010205332842 126.904 > 38 51 I 0.61989794667158 0.63010205332842 0.12500000000000 126.904 > 39 52 I 0.61989794667158 0.36989794667158 0.37500000000000 126.904 > 40 53 I 0.62500000000000 0.88010205332842 0.36989794667158 126.904 > 41 54 I 0.87500000000000 0.11989794667158 0.86989794667158 126.904 > 42 55 I 0.86989794667158 0.87500000000000 0.11989794667158 126.904 > 43 56 I 0.38010205332842 0.13010205332842 0.37500000000000 126.904 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 -------------------------- Born effective charges -------------------------- 1 P -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 2 P -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 3 P -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 4 P -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 5 Ca 1.8214825 0.1014875 -0.1014875 0.1246156 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 6 Ca 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 0.1246156 -0.1014875 0.1014875 1.8214825 7 Ca 1.8214825 0.1014875 0.1014875 0.1246156 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 8 Ca 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 0.1246156 0.1014875 0.1014875 1.8214825 9 Ca 2.3957829 -0.1246156 -0.2324176 -0.1014875 1.8214825 0.1014875 -0.2324176 0.1246156 2.3957829 10 Ca 2.3957829 0.1246156 -0.2324176 0.1014875 1.8214825 -0.1014875 -0.2324176 -0.1246156 2.3957829 11 Ca 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 -0.1246156 0.1014875 -0.1014875 1.8214825 12 Ca 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 -0.1246156 -0.1014875 -0.1014875 1.8214825 13 Ca 1.8214825 -0.1014875 0.1014875 -0.1246156 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 14 Ca 1.8214825 -0.1014875 -0.1014875 -0.1246156 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 15 Ca 2.3957829 -0.1246156 0.2324176 -0.1014875 1.8214825 -0.1014875 0.2324176 -0.1246156 2.3957829 16 Ca 2.3957829 0.1246156 0.2324176 0.1014875 1.8214825 0.1014875 0.2324176 0.1246156 2.3957829 17 I -1.0102022 0.1172324 -0.0306150 0.0834424 -1.7317792 -0.0834424 -0.0306150 -0.1172324 -1.0102022 18 I -1.7317792 -0.0834424 -0.0834424 -0.1172324 -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 19 I -1.7317792 -0.0834424 0.0834424 -0.1172324 -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 20 I -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 0.1172324 0.0834424 0.0834424 -1.7317792 21 I -1.0102022 -0.1172324 0.0306150 -0.0834424 -1.7317792 -0.0834424 0.0306150 -0.1172324 -1.0102022 22 I -1.0102022 0.1172324 0.0306150 0.0834424 -1.7317792 0.0834424 0.0306150 0.1172324 -1.0102022 23 I -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 -0.1172324 -0.0834424 -0.0834424 -1.7317792 24 I -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 -0.1172324 0.0834424 -0.0834424 -1.7317792 25 I -1.7317792 0.0834424 0.0834424 0.1172324 -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 26 I -1.7317792 0.0834424 -0.0834424 0.1172324 -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 27 I -1.0102022 -0.1172324 -0.0306150 -0.0834424 -1.7317792 0.0834424 -0.0306150 0.1172324 -1.0102022 28 I -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 0.1172324 -0.0834424 0.0834424 -1.7317792 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:11:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:11:02]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_132 (214) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.087144559999999 6.087144559999999 6.087144559999999 b 6.087144559999999 -6.087144559999999 6.087144559999999 c 6.087144559999999 6.087144559999999 -6.087144559999999 Atomic positions (fractional): 1 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 2 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 4 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 5 Ca 0.03373354935697 0.26686677467849 0.01686677467849 40.078 6 Ca 0.48313322532151 0.23313322532151 0.46626645064303 40.078 7 Ca 0.75000000000000 0.01686677467849 0.48313322532151 40.078 8 Ca 0.01686677467849 0.48313322532151 0.75000000000000 40.078 9 Ca 0.01686677467849 0.03373354935697 0.26686677467849 40.078 10 Ca 0.23313322532151 0.46626645064303 0.48313322532151 40.078 11 Ca 0.26686677467849 0.01686677467849 0.03373354935697 40.078 12 Ca 0.23313322532151 0.26686677467849 0.75000000000000 40.078 13 Ca 0.46626645064303 0.48313322532151 0.23313322532151 40.078 14 Ca 0.75000000000000 0.23313322532151 0.26686677467849 40.078 15 Ca 0.26686677467849 0.75000000000000 0.23313322532151 40.078 16 Ca 0.48313322532151 0.75000000000000 0.01686677467849 40.078 17 I 0.75510205332842 0.51020410665684 0.50510205332842 126.904 18 I 0.25000000000000 0.75510205332842 0.74489794667158 126.904 19 I 0.51020410665684 0.50510205332842 0.75510205332842 126.904 20 I 0.99489794667158 0.50510205332842 0.25000000000000 126.904 21 I 0.74489794667158 0.25000000000000 0.75510205332842 126.904 22 I 0.50510205332842 0.25000000000000 0.99489794667158 126.904 23 I 0.75510205332842 0.74489794667158 0.25000000000000 126.904 24 I 0.74489794667158 0.99489794667158 0.98979589334316 126.904 25 I 0.25000000000000 0.99489794667158 0.50510205332842 126.904 26 I 0.98979589334316 0.74489794667158 0.99489794667158 126.904 27 I 0.99489794667158 0.98979589334316 0.74489794667158 126.904 28 I 0.50510205332842 0.75510205332842 0.51020410665684 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.174289119999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.174289119999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.174289119999997 Atomic positions (fractional): 1 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 1 2 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 3 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 3 4 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 4 5 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 1 6 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 7 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 3 8 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 4 9 Ca 0.12500000000000 0.89186677467849 0.14186677467849 40.078 > 9 10 Ca 0.60813322532151 0.85813322532151 0.62500000000000 40.078 > 10 11 Ca 0.37500000000000 0.10813322532151 0.64186677467849 40.078 > 11 12 Ca 0.60813322532151 0.14186677467849 0.87500000000000 40.078 > 12 13 Ca 0.14186677467849 0.12500000000000 0.89186677467849 40.078 > 13 14 Ca 0.35813322532151 0.12500000000000 0.10813322532151 40.078 > 14 15 Ca 0.39186677467849 0.64186677467849 0.62500000000000 40.078 > 15 16 Ca 0.39186677467849 0.35813322532151 0.87500000000000 40.078 > 16 17 Ca 0.12500000000000 0.10813322532151 0.35813322532151 40.078 > 17 18 Ca 0.37500000000000 0.89186677467849 0.85813322532151 40.078 > 18 19 Ca 0.35813322532151 0.87500000000000 0.39186677467849 40.078 > 19 20 Ca 0.14186677467849 0.87500000000000 0.60813322532151 40.078 > 20 21 Ca 0.62500000000000 0.39186677467849 0.64186677467849 40.078 > 9 22 Ca 0.10813322532151 0.35813322532151 0.12500000000000 40.078 > 10 23 Ca 0.87500000000000 0.60813322532151 0.14186677467849 40.078 > 11 24 Ca 0.10813322532151 0.64186677467849 0.37500000000000 40.078 > 12 25 Ca 0.64186677467849 0.62500000000000 0.39186677467849 40.078 > 13 26 Ca 0.85813322532151 0.62500000000000 0.60813322532151 40.078 > 14 27 Ca 0.89186677467849 0.14186677467849 0.12500000000000 40.078 > 15 28 Ca 0.89186677467849 0.85813322532151 0.37500000000000 40.078 > 16 29 Ca 0.62500000000000 0.60813322532151 0.85813322532151 40.078 > 17 30 Ca 0.87500000000000 0.39186677467849 0.35813322532151 40.078 > 18 31 Ca 0.85813322532151 0.37500000000000 0.89186677467849 40.078 > 19 32 Ca 0.64186677467849 0.37500000000000 0.10813322532151 40.078 > 20 33 I 0.13010205332842 0.37500000000000 0.38010205332842 126.904 > 33 34 I 0.12500000000000 0.61989794667158 0.63010205332842 126.904 > 34 35 I 0.37500000000000 0.38010205332842 0.13010205332842 126.904 > 35 36 I 0.88010205332842 0.36989794667158 0.62500000000000 126.904 > 36 37 I 0.13010205332842 0.62500000000000 0.11989794667158 126.904 > 37 38 I 0.36989794667158 0.62500000000000 0.88010205332842 126.904 > 38 39 I 0.11989794667158 0.13010205332842 0.62500000000000 126.904 > 39 40 I 0.11989794667158 0.86989794667158 0.87500000000000 126.904 > 40 41 I 0.12500000000000 0.38010205332842 0.86989794667158 126.904 > 41 42 I 0.37500000000000 0.61989794667158 0.36989794667158 126.904 > 42 43 I 0.36989794667158 0.37500000000000 0.61989794667158 126.904 > 43 44 I 0.88010205332842 0.63010205332842 0.87500000000000 126.904 > 44 45 I 0.63010205332842 0.87500000000000 0.88010205332842 126.904 > 33 46 I 0.62500000000000 0.11989794667158 0.13010205332842 126.904 > 34 47 I 0.87500000000000 0.88010205332842 0.63010205332842 126.904 > 35 48 I 0.38010205332842 0.86989794667158 0.12500000000000 126.904 > 36 49 I 0.63010205332842 0.12500000000000 0.61989794667158 126.904 > 37 50 I 0.86989794667158 0.12500000000000 0.38010205332842 126.904 > 38 51 I 0.61989794667158 0.63010205332842 0.12500000000000 126.904 > 39 52 I 0.61989794667158 0.36989794667158 0.37500000000000 126.904 > 40 53 I 0.62500000000000 0.88010205332842 0.36989794667158 126.904 > 41 54 I 0.87500000000000 0.11989794667158 0.86989794667158 126.904 > 42 55 I 0.86989794667158 0.87500000000000 0.11989794667158 126.904 > 43 56 I 0.38010205332842 0.13010205332842 0.37500000000000 126.904 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 0.0000000 0.0000000 0.0000000 5.1517209 -------------------------- Born effective charges -------------------------- 1 P -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 2 P -2.8608647 0.2390646 -0.2390646 0.2390646 -2.8608647 -0.2390646 -0.2390646 -0.2390646 -2.8608647 3 P -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 0.2390646 0.2390646 0.2390646 -2.8608647 4 P -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 -0.2390646 0.2390646 -0.2390646 -2.8608647 5 Ca 1.8214825 0.1014875 -0.1014875 0.1246156 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 6 Ca 2.3957829 -0.2324176 -0.1246156 -0.2324176 2.3957829 0.1246156 -0.1014875 0.1014875 1.8214825 7 Ca 1.8214825 0.1014875 0.1014875 0.1246156 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 8 Ca 2.3957829 0.2324176 0.1246156 0.2324176 2.3957829 0.1246156 0.1014875 0.1014875 1.8214825 9 Ca 2.3957829 -0.1246156 -0.2324176 -0.1014875 1.8214825 0.1014875 -0.2324176 0.1246156 2.3957829 10 Ca 2.3957829 0.1246156 -0.2324176 0.1014875 1.8214825 -0.1014875 -0.2324176 -0.1246156 2.3957829 11 Ca 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 -0.1246156 0.1014875 -0.1014875 1.8214825 12 Ca 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 -0.1246156 -0.1014875 -0.1014875 1.8214825 13 Ca 1.8214825 -0.1014875 0.1014875 -0.1246156 2.3957829 -0.2324176 0.1246156 -0.2324176 2.3957829 14 Ca 1.8214825 -0.1014875 -0.1014875 -0.1246156 2.3957829 0.2324176 -0.1246156 0.2324176 2.3957829 15 Ca 2.3957829 -0.1246156 0.2324176 -0.1014875 1.8214825 -0.1014875 0.2324176 -0.1246156 2.3957829 16 Ca 2.3957829 0.1246156 0.2324176 0.1014875 1.8214825 0.1014875 0.2324176 0.1246156 2.3957829 17 I -1.0102022 0.1172324 -0.0306150 0.0834424 -1.7317792 -0.0834424 -0.0306150 -0.1172324 -1.0102022 18 I -1.7317792 -0.0834424 -0.0834424 -0.1172324 -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 19 I -1.7317792 -0.0834424 0.0834424 -0.1172324 -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 20 I -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 0.1172324 0.0834424 0.0834424 -1.7317792 21 I -1.0102022 -0.1172324 0.0306150 -0.0834424 -1.7317792 -0.0834424 0.0306150 -0.1172324 -1.0102022 22 I -1.0102022 0.1172324 0.0306150 0.0834424 -1.7317792 0.0834424 0.0306150 0.1172324 -1.0102022 23 I -1.0102022 0.0306150 -0.1172324 0.0306150 -1.0102022 -0.1172324 -0.0834424 -0.0834424 -1.7317792 24 I -1.0102022 -0.0306150 0.1172324 -0.0306150 -1.0102022 -0.1172324 0.0834424 -0.0834424 -1.7317792 25 I -1.7317792 0.0834424 0.0834424 0.1172324 -1.0102022 0.0306150 0.1172324 0.0306150 -1.0102022 26 I -1.7317792 0.0834424 -0.0834424 0.1172324 -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 27 I -1.0102022 -0.1172324 -0.0306150 -0.0834424 -1.7317792 0.0834424 -0.0306150 0.1172324 -1.0102022 28 I -1.0102022 -0.0306150 -0.1172324 -0.0306150 -1.0102022 0.1172324 -0.0834424 0.0834424 -1.7317792 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 -0.000) 0.000 1.400 ( 0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.539 ( -0.000 0.000 -0.000) 0.000 1.657 ( 0.000 -0.000 0.000) 0.000 1.657 ( -0.000 0.000 0.000) 0.000 1.657 ( -0.000 -0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.786 ( -0.000 0.000 0.000) 0.000 1.786 ( 0.000 -0.000 -0.000) 0.000 1.792 ( -0.000 -0.000 -0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 -0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 -0.000) 0.000 2.038 ( -0.000 0.000 -0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 -0.000 0.000) 0.000 2.065 ( 0.000 -0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( -0.000 0.000 -0.000) 0.000 2.202 ( 0.000 -0.000 -0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.397 ( -0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 -0.000) 0.000 2.473 ( -0.000 0.000 -0.000) 0.000 2.473 ( 0.000 -0.000 -0.000) 0.000 2.473 ( -0.000 0.000 -0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 -0.000 0.000) 0.000 3.129 ( 0.000 0.000 -0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 -0.000) 0.000 3.475 ( 0.000 -0.000 0.000) 0.000 3.475 ( -0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 -0.000 0.000) 0.000 3.902 ( 0.000 -0.000 -0.000) 0.000 3.902 ( -0.000 0.000 0.000) 0.000 4.340 ( -0.000 0.000 -0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.684 ( -0.000 0.000 -0.000) 0.000 4.684 ( 0.000 -0.000 -0.000) 0.000 4.684 ( 0.000 -0.000 0.000) 0.000 4.839 ( -0.000 0.000 0.000) 0.000 4.839 ( 0.000 -0.000 0.000) 0.000 4.877 ( -0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( -0.000 0.000 -0.000) 0.000 5.058 ( 0.000 0.000 -0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 -0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 -0.000) 0.000 6.030 ( 0.000 0.000 -0.000) 0.000 6.053 ( 0.000 0.000 -0.000) 0.000 6.053 ( 0.000 -0.000 0.000) 0.000 6.364 ( -0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 0.000) 0.000 6.556 ( -0.000 -0.000 -0.000) 0.000 6.937 ( 0.000 -0.000 -0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.188 ( -0.000 0.000 -0.000) 0.000 7.188 ( -0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.578 ( -0.000 0.000 -0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 -0.000) 0.000 8.039 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 -0.000 0.000) 0.000 8.050 ( 0.000 0.000 0.000) 0.000 8.050 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 13.128 13.128) 18.566 0.445 ( 0.000 15.391 15.391) 21.767 0.670 ( 0.000 23.273 23.273) 32.913 1.366 ( 0.000 -2.425 -2.425) 3.429 1.377 ( 0.000 -2.299 -2.299) 3.251 1.414 ( 0.000 0.815 0.815) 1.153 1.507 ( 0.000 -1.126 -1.126) 1.592 1.659 ( 0.000 -0.304 -0.304) 0.430 1.677 ( 0.000 0.948 0.948) 1.340 1.679 ( 0.000 1.538 1.538) 2.175 1.737 ( 0.000 -1.932 -1.932) 2.732 1.752 ( 0.000 -1.817 -1.817) 2.569 1.771 ( 0.000 -0.936 -0.936) 1.324 1.811 ( 0.000 1.563 1.563) 2.211 1.837 ( 0.000 0.740 0.740) 1.046 1.934 ( 0.000 -2.679 -2.679) 3.788 1.971 ( 0.000 -1.180 -1.180) 1.669 1.984 ( 0.000 -0.044 -0.044) 0.062 2.016 ( 0.000 -1.217 -1.217) 1.721 2.027 ( 0.000 -1.419 -1.419) 2.007 2.053 ( 0.000 0.522 0.522) 0.738 2.055 ( 0.000 0.170 0.170) 0.241 2.095 ( 0.000 2.377 2.377) 3.362 2.101 ( 0.000 1.347 1.347) 1.904 2.139 ( 0.000 3.681 3.681) 5.205 2.144 ( 0.000 3.357 3.357) 4.748 2.159 ( 0.000 -1.095 -1.095) 1.549 2.250 ( 0.000 -1.538 -1.538) 2.175 2.298 ( 0.000 1.042 1.042) 1.474 2.313 ( 0.000 1.071 1.071) 1.514 2.390 ( 0.000 -3.216 -3.216) 4.548 2.411 ( 0.000 0.609 0.609) 0.861 2.441 ( 0.000 2.099 2.099) 2.968 2.460 ( 0.000 -0.714 -0.714) 1.009 2.503 ( 0.000 -0.098 -0.098) 0.139 2.569 ( 0.000 -2.733 -2.733) 3.865 3.051 ( 0.000 -3.560 -3.560) 5.034 3.130 ( 0.000 -1.427 -1.427) 2.018 3.242 ( 0.000 -1.729 -1.729) 2.446 3.421 ( 0.000 -1.923 -1.923) 2.720 3.500 ( 0.000 -0.029 -0.029) 0.041 3.632 ( 0.000 -5.261 -5.261) 7.440 3.638 ( 0.000 -2.486 -2.486) 3.515 3.734 ( 0.000 -5.383 -5.383) 7.612 3.949 ( 0.000 2.356 2.356) 3.332 4.034 ( 0.000 3.202 3.202) 4.529 4.295 ( 0.000 -3.047 -3.047) 4.309 4.345 ( 0.000 0.390 0.390) 0.551 4.643 ( 0.000 0.437 0.437) 0.618 4.650 ( 0.000 0.205 0.205) 0.289 4.654 ( 0.000 1.337 1.337) 1.890 4.684 ( 0.000 1.350 1.350) 1.909 4.706 ( 0.000 1.453 1.453) 2.055 4.723 ( 0.000 1.436 1.436) 2.030 4.853 ( 0.000 0.690 0.690) 0.976 4.882 ( 0.000 0.468 0.468) 0.661 4.911 ( 0.000 2.030 2.030) 2.871 4.916 ( 0.000 4.300 4.300) 6.081 4.988 ( 0.000 2.581 2.581) 3.650 5.080 ( 0.000 1.889 1.889) 2.672 5.763 ( 0.000 -10.149 -10.149) 14.352 5.775 ( 0.000 -8.085 -8.085) 11.434 5.876 ( 0.000 -5.185 -5.185) 7.333 5.950 ( 0.000 -2.073 -2.073) 2.931 5.993 ( 0.000 -2.420 -2.420) 3.422 6.018 ( 0.000 -2.807 -2.807) 3.969 6.148 ( 0.000 2.493 2.493) 3.525 6.200 ( 0.000 3.681 3.681) 5.206 6.395 ( 0.000 2.992 2.992) 4.231 6.432 ( 0.000 4.796 4.796) 6.783 6.451 ( 0.000 4.217 4.217) 5.963 6.590 ( 0.000 2.227 2.227) 3.150 6.953 ( 0.000 1.044 1.044) 1.476 7.164 ( 0.000 -0.691 -0.691) 0.978 7.222 ( 0.000 1.440 1.440) 2.037 7.285 ( 0.000 2.628 2.628) 3.717 7.511 ( 0.000 -3.346 -3.346) 4.732 7.563 ( 0.000 -2.054 -2.054) 2.905 7.971 ( 0.000 -2.608 -2.608) 3.688 8.051 ( 0.000 0.230 0.230) 0.325 8.057 ( 0.000 1.505 1.505) 2.128 8.079 ( 0.000 0.693 0.693) 0.981 8.085 ( 0.000 1.872 1.872) 2.648 8.848 ( 0.000 -2.284 -2.284) 3.230 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 11.632 11.632) 16.450 0.826 ( 0.000 11.668 11.668) 16.501 1.232 ( 0.000 16.679 16.679) 23.587 1.249 ( 0.000 -5.351 -5.351) 7.567 1.298 ( 0.000 -3.528 -3.528) 4.989 1.433 ( 0.000 0.451 0.451) 0.638 1.498 ( 0.000 0.368 0.368) 0.520 1.617 ( 0.000 -2.397 -2.397) 3.390 1.641 ( 0.000 -3.429 -3.429) 4.849 1.696 ( 0.000 0.253 0.253) 0.357 1.726 ( 0.000 -2.223 -2.223) 3.144 1.727 ( 0.000 1.780 1.780) 2.518 1.775 ( 0.000 0.944 0.944) 1.335 1.831 ( 0.000 -0.388 -0.388) 0.549 1.873 ( 0.000 2.740 2.740) 3.875 1.878 ( 0.000 -1.110 -1.110) 1.570 1.937 ( 0.000 -1.520 -1.520) 2.150 1.971 ( 0.000 -1.596 -1.596) 2.256 1.995 ( 0.000 0.117 0.117) 0.166 2.008 ( 0.000 1.615 1.615) 2.284 2.055 ( 0.000 -0.078 -0.078) 0.110 2.073 ( 0.000 0.315 0.315) 0.445 2.108 ( 0.000 -0.092 -0.092) 0.130 2.161 ( 0.000 1.835 1.835) 2.595 2.182 ( 0.000 1.648 1.648) 2.330 2.192 ( 0.000 -3.426 -3.426) 4.845 2.224 ( 0.000 1.932 1.932) 2.732 2.230 ( 0.000 2.820 2.820) 3.988 2.315 ( 0.000 -1.297 -1.297) 1.835 2.337 ( 0.000 0.973 0.973) 1.376 2.346 ( 0.000 1.782 1.782) 2.521 2.396 ( 0.000 -1.245 -1.245) 1.761 2.452 ( 0.000 -0.287 -0.287) 0.406 2.473 ( 0.000 -1.776 -1.776) 2.512 2.475 ( 0.000 -2.159 -2.159) 3.054 2.495 ( 0.000 0.095 0.095) 0.134 2.969 ( 0.000 -1.939 -1.939) 2.743 3.066 ( 0.000 -2.736 -2.736) 3.870 3.187 ( 0.000 -1.522 -1.522) 2.153 3.382 ( 0.000 -0.891 -0.891) 1.260 3.458 ( 0.000 -6.604 -6.604) 9.340 3.478 ( 0.000 -1.205 -1.205) 1.704 3.579 ( 0.000 -1.616 -1.616) 2.285 3.637 ( 0.000 -1.744 -1.744) 2.467 3.996 ( 0.000 0.993 0.993) 1.404 4.080 ( 0.000 0.465 0.465) 0.658 4.204 ( 0.000 -2.887 -2.887) 4.082 4.361 ( 0.000 0.733 0.733) 1.036 4.645 ( 0.000 -0.242 -0.242) 0.342 4.675 ( 0.000 1.191 1.191) 1.684 4.711 ( 0.000 2.218 2.218) 3.137 4.736 ( 0.000 1.957 1.957) 2.767 4.753 ( 0.000 1.709 1.709) 2.417 4.758 ( 0.000 1.024 1.024) 1.448 4.875 ( 0.000 0.819 0.819) 1.158 4.898 ( 0.000 0.666 0.666) 0.941 4.954 ( 0.000 0.924 0.924) 1.307 5.018 ( 0.000 3.105 3.105) 4.391 5.101 ( 0.000 5.124 5.124) 7.246 5.176 ( 0.000 5.047 5.047) 7.138 5.490 ( 0.000 -9.327 -9.327) 13.191 5.554 ( 0.000 -7.918 -7.918) 11.198 5.753 ( 0.000 -3.352 -3.352) 4.741 5.893 ( 0.000 -1.705 -1.705) 2.411 5.915 ( 0.000 -2.748 -2.748) 3.887 5.930 ( 0.000 -2.975 -2.975) 4.208 6.173 ( 0.000 -0.059 -0.059) 0.083 6.240 ( 0.000 -0.034 -0.034) 0.048 6.479 ( 0.000 2.536 2.536) 3.586 6.568 ( 0.000 3.865 3.865) 5.466 6.579 ( 0.000 4.900 4.900) 6.930 6.647 ( 0.000 1.328 1.328) 1.878 6.984 ( 0.000 1.023 1.023) 1.447 7.149 ( 0.000 -0.444 -0.444) 0.627 7.267 ( 0.000 1.881 1.881) 2.660 7.364 ( 0.000 2.479 2.479) 3.505 7.414 ( 0.000 -3.469 -3.469) 4.907 7.489 ( 0.000 -2.738 -2.738) 3.872 7.921 ( 0.000 -0.561 -0.561) 0.793 8.038 ( 0.000 -1.505 -1.505) 2.128 8.095 ( 0.000 0.702 0.702) 0.992 8.105 ( 0.000 1.628 1.628) 2.302 8.132 ( 0.000 1.342 1.342) 1.898 8.777 ( 0.000 -2.450 -2.450) 3.464 ======================= Grid point 3 (4/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 -0.000 -0.000) 0.000 1.533 ( 0.000 -0.000 -0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 -0.000 -0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.429 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 -0.000 -0.000) 0.000 2.437 ( 0.000 -0.000 -0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 -0.000 -0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 -0.000 -0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.639 ( 0.000 -0.000 -0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.330 ( 0.000 -0.000 -0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.997 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 9.396 9.396 13.104) 18.662 0.697 ( 9.554 9.554 12.867) 18.658 1.090 ( 8.074 8.074 21.087) 23.980 1.314 ( -0.989 -0.989 -3.098) 3.399 1.329 ( -1.840 -1.840 -3.177) 4.107 1.380 ( -2.388 -2.388 -0.370) 3.398 1.535 ( 4.685 4.685 -1.113) 6.718 1.627 ( -3.103 -3.103 -3.475) 5.597 1.653 ( -0.137 -0.137 -1.998) 2.008 1.693 ( -0.603 -0.603 -0.248) 0.889 1.715 ( 0.871 0.871 -0.767) 1.451 1.750 ( 0.995 0.995 -1.468) 2.033 1.774 ( 0.724 0.724 1.532) 1.843 1.833 ( 1.199 1.199 0.628) 1.808 1.846 ( 0.112 0.112 -0.059) 0.169 1.894 ( -2.243 -2.243 -1.217) 3.398 1.931 ( -0.970 -0.970 -0.477) 1.452 1.971 ( -1.242 -1.242 -0.222) 1.770 1.995 ( -0.274 -0.274 -2.655) 2.683 2.023 ( 1.298 1.298 -0.136) 1.840 2.052 ( 0.157 0.157 -0.164) 0.276 2.067 ( -1.433 -1.433 1.785) 2.700 2.113 ( 0.659 0.659 1.131) 1.466 2.136 ( 0.357 0.357 3.229) 3.269 2.178 ( 2.411 2.411 0.084) 3.411 2.196 ( 3.162 3.162 1.888) 4.854 2.216 ( 0.317 0.317 2.510) 2.549 2.244 ( -0.886 -0.886 0.654) 1.413 2.275 ( -1.645 -1.645 1.532) 2.785 2.331 ( 0.201 0.201 -1.969) 1.989 2.352 ( 0.044 0.044 0.104) 0.121 2.432 ( -0.725 -0.725 -1.255) 1.621 2.434 ( 1.985 1.985 -0.537) 2.858 2.478 ( 0.102 0.102 1.863) 1.869 2.486 ( -0.242 -0.242 -2.355) 2.380 2.507 ( -1.464 -1.464 -3.793) 4.322 2.986 ( -0.669 -0.669 -3.601) 3.723 3.083 ( -3.621 -3.621 -1.255) 5.273 3.219 ( -1.749 -1.749 0.311) 2.493 3.377 ( -3.209 -3.209 -0.722) 4.596 3.461 ( -3.323 -3.323 -1.904) 5.070 3.522 ( -1.386 -1.386 -8.777) 8.993 3.592 ( -1.259 -1.259 -2.035) 2.704 3.653 ( -2.054 -2.054 -2.452) 3.801 3.988 ( 3.298 3.298 -1.384) 4.865 4.081 ( 0.759 0.759 2.269) 2.510 4.238 ( -1.088 -1.088 -2.591) 3.013 4.337 ( -4.818 -4.818 2.457) 7.243 4.647 ( 1.389 1.389 0.399) 2.005 4.661 ( 0.894 0.894 0.306) 1.301 4.695 ( 1.543 1.543 1.201) 2.491 4.718 ( 1.171 1.171 2.643) 3.119 4.731 ( 0.822 0.822 2.372) 2.642 4.764 ( 0.513 0.513 2.540) 2.642 4.879 ( 0.254 0.254 1.423) 1.468 4.896 ( -0.161 -0.161 1.857) 1.871 4.966 ( 2.513 2.513 1.983) 4.070 4.983 ( 2.163 2.163 1.704) 3.502 5.037 ( 0.942 0.942 5.379) 5.541 5.158 ( 3.325 3.325 5.828) 7.488 5.530 ( -8.634 -8.634 -9.319) 15.360 5.712 ( -2.580 -2.580 -7.936) 8.735 5.718 ( -1.714 -1.714 -7.034) 7.440 5.848 ( -6.292 -6.292 -1.402) 9.007 5.932 ( 2.909 2.909 -7.940) 8.942 6.035 ( 3.072 3.072 -5.025) 6.643 6.134 ( 1.077 1.077 -1.191) 1.934 6.249 ( 2.854 2.854 -2.601) 4.801 6.445 ( -0.284 -0.284 5.009) 5.025 6.536 ( -0.054 -0.054 7.081) 7.081 6.552 ( -0.163 -0.163 10.232) 10.234 6.638 ( -0.834 -0.834 4.553) 4.703 6.979 ( 0.680 0.680 1.735) 1.983 7.152 ( -1.215 -1.215 0.287) 1.742 7.251 ( 0.674 0.674 1.975) 2.193 7.343 ( 2.287 2.287 2.495) 4.085 7.443 ( -2.698 -2.698 -3.182) 4.968 7.507 ( -2.397 -2.397 -2.962) 4.502 7.955 ( -1.037 -1.037 -1.367) 2.004 7.995 ( 0.214 0.214 -1.928) 1.952 8.050 ( -2.435 -2.435 1.352) 3.700 8.124 ( 4.435 4.435 -0.673) 6.308 8.174 ( 3.442 3.442 3.507) 6.000 8.781 ( -0.096 -0.096 -6.713) 6.714 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 7.624 6.459 10.327) 14.370 0.982 ( 2.712 6.079 8.035) 10.434 1.164 ( -0.707 -3.187 -4.206) 5.324 1.236 ( -0.966 -3.551 -3.485) 5.068 1.371 ( -3.600 2.663 -2.055) 4.927 1.436 ( 2.179 6.370 0.314) 6.740 1.548 ( 1.210 0.020 2.588) 2.857 1.585 ( 5.598 2.555 -3.176) 6.925 1.611 ( 0.206 -2.085 -1.657) 2.672 1.663 ( -0.515 0.679 -2.692) 2.824 1.714 ( 0.271 -1.284 1.015) 1.659 1.750 ( 0.593 2.052 -2.623) 3.383 1.775 ( 1.501 0.330 -0.177) 1.547 1.845 ( -1.133 0.502 0.307) 1.276 1.864 ( -3.730 1.090 0.365) 3.903 1.877 ( 1.334 -1.356 1.355) 2.335 1.936 ( 2.252 0.546 0.308) 2.338 1.967 ( -1.066 0.160 1.038) 1.496 1.979 ( -0.752 0.958 1.996) 2.338 2.035 ( -1.313 -0.481 0.177) 1.409 2.061 ( 1.896 1.367 0.420) 2.375 2.081 ( -0.138 0.175 0.406) 0.463 2.122 ( 1.066 -1.468 -0.839) 1.999 2.135 ( -1.126 -4.120 -0.008) 4.272 2.184 ( 0.594 -0.134 -0.518) 0.800 2.221 ( 1.422 1.267 2.077) 2.818 2.248 ( 2.603 0.732 -0.058) 2.705 2.268 ( -0.337 1.195 0.865) 1.513 2.292 ( -1.646 1.199 -1.301) 2.417 2.334 ( -0.788 -0.216 1.575) 1.774 2.345 ( -0.080 0.066 -0.264) 0.284 2.412 ( 0.473 0.934 -1.102) 1.520 2.430 ( 0.697 0.315 -2.693) 2.800 2.443 ( 0.977 -0.068 -1.589) 1.866 2.456 ( 0.545 -0.695 -1.262) 1.540 2.500 ( -0.071 0.283 0.525) 0.600 2.960 ( -0.286 -1.326 1.348) 1.912 3.021 ( -3.292 -3.456 0.232) 4.779 3.204 ( 1.477 -2.270 1.934) 3.328 3.324 ( -3.948 -1.444 -1.758) 4.556 3.388 ( -3.853 -3.391 -2.504) 5.711 3.411 ( -4.630 -2.228 -0.187) 5.142 3.560 ( -0.741 -1.223 0.026) 1.430 3.615 ( -0.954 -0.658 -0.560) 1.287 3.995 ( 2.906 3.553 -3.859) 5.996 4.119 ( 0.801 -1.424 4.141) 4.452 4.185 ( -0.152 -3.985 0.069) 3.989 4.315 ( -7.400 -1.034 0.571) 7.493 4.658 ( 2.549 0.306 -0.253) 2.579 4.692 ( 0.279 1.585 0.481) 1.679 4.734 ( 1.496 2.745 -0.288) 3.140 4.755 ( 1.488 0.860 0.110) 1.722 4.774 ( 0.810 0.841 1.292) 1.742 4.794 ( 0.018 -0.284 1.455) 1.483 4.893 ( -0.471 -0.738 1.192) 1.479 4.927 ( 1.071 -0.492 2.349) 2.628 4.986 ( 3.043 0.220 0.008) 3.051 5.052 ( -0.080 2.469 2.024) 3.193 5.143 ( -2.797 3.339 4.637) 6.362 5.301 ( -3.344 -4.194 -2.792) 6.047 5.312 ( 1.219 1.413 3.740) 4.179 5.514 ( 5.348 -7.671 -6.122) 11.177 5.670 ( -4.832 2.348 -4.080) 6.746 5.770 ( -6.844 -2.703 -0.526) 7.377 5.871 ( 3.961 3.666 -6.511) 8.457 5.996 ( 8.457 1.939 -4.050) 9.575 6.139 ( 2.308 5.481 -5.269) 7.945 6.229 ( 1.527 2.132 -3.808) 4.623 6.501 ( -3.565 -2.207 4.651) 6.262 6.622 ( -2.762 -1.734 6.537) 7.306 6.657 ( -3.443 -3.865 7.326) 8.970 6.669 ( -2.646 -3.689 4.893) 6.675 7.008 ( 0.782 -0.029 1.459) 1.656 7.140 ( -1.628 -1.482 0.838) 2.356 7.295 ( -0.189 1.548 2.297) 2.776 7.357 ( -1.157 -2.287 -2.435) 3.536 7.399 ( 0.631 0.518 0.840) 1.172 7.442 ( -1.479 -1.169 -1.896) 2.674 7.924 ( -0.452 -0.467 -0.420) 0.774 8.003 ( -0.997 2.149 -0.671) 2.463 8.029 ( -1.346 -1.033 -0.888) 1.915 8.157 ( 3.031 2.281 -1.178) 3.972 8.258 ( 10.178 2.237 1.881) 10.589 8.694 ( -2.227 2.352 -6.758) 7.494 ======================= Grid point 15 (7/16) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.449 0.449 -0.449) 0.778 1.083 ( -0.033 -0.033 0.033) 0.058 1.174 ( -1.461 -1.461 1.461) 2.531 1.182 ( -1.418 -1.418 1.418) 2.456 1.289 ( 3.616 3.616 -3.616) 6.263 1.405 ( 4.917 4.917 -4.917) 8.517 1.584 ( 3.572 3.572 -3.572) 6.187 1.601 ( -3.715 -3.715 3.715) 6.435 1.622 ( 1.919 1.919 -1.919) 3.323 1.630 ( 5.437 5.437 -5.437) 9.417 1.721 ( -1.269 -1.269 1.269) 2.199 1.731 ( 4.155 4.155 -4.155) 7.197 1.794 ( -1.566 -1.566 1.566) 2.713 1.822 ( 0.493 0.493 -0.493) 0.854 1.847 ( -1.833 -1.833 1.833) 3.175 1.912 ( 0.861 0.861 -0.861) 1.491 1.939 ( 0.714 0.714 -0.714) 1.237 1.980 ( -1.406 -1.406 1.406) 2.436 2.008 ( -0.417 -0.417 0.417) 0.723 2.022 ( -0.076 -0.076 0.076) 0.132 2.065 ( -2.397 -2.397 2.397) 4.152 2.089 ( -1.648 -1.648 1.648) 2.854 2.116 ( 0.899 0.899 -0.899) 1.556 2.150 ( 1.291 1.291 -1.291) 2.237 2.192 ( -0.123 -0.123 0.123) 0.213 2.221 ( -0.502 -0.502 0.502) 0.869 2.245 ( -0.089 -0.089 0.089) 0.154 2.281 ( 0.477 0.477 -0.477) 0.827 2.299 ( 1.095 1.095 -1.095) 1.896 2.322 ( 0.475 0.475 -0.475) 0.823 2.351 ( 0.403 0.403 -0.403) 0.698 2.408 ( 1.666 1.666 -1.666) 2.885 2.408 ( 0.184 0.184 -0.184) 0.319 2.443 ( 0.304 0.304 -0.304) 0.527 2.446 ( 1.474 1.474 -1.474) 2.553 2.507 ( -0.078 -0.078 0.078) 0.135 2.984 ( -2.672 -2.672 2.672) 4.628 2.990 ( -2.465 -2.465 2.465) 4.270 3.267 ( 0.087 0.087 -0.087) 0.150 3.271 ( -2.498 -2.498 2.498) 4.326 3.294 ( -3.195 -3.195 3.195) 5.534 3.385 ( -2.634 -2.634 2.634) 4.562 3.557 ( -0.928 -0.928 0.928) 1.607 3.602 ( -0.974 -0.974 0.974) 1.688 3.986 ( 3.572 3.572 -3.572) 6.187 4.174 ( -1.519 -1.519 1.519) 2.631 4.213 ( -2.497 -2.497 2.497) 4.326 4.215 ( -3.210 -3.210 3.210) 5.559 4.681 ( 0.891 0.891 -0.891) 1.543 4.697 ( 0.507 0.507 -0.507) 0.879 4.743 ( 1.896 1.896 -1.896) 3.285 4.772 ( 1.241 1.241 -1.241) 2.149 4.791 ( 0.993 0.993 -0.993) 1.720 4.798 ( -0.412 -0.412 0.412) 0.714 4.897 ( -1.221 -1.221 1.221) 2.116 4.957 ( 0.253 0.253 -0.253) 0.439 5.011 ( 0.957 0.957 -0.957) 1.657 5.093 ( -3.268 -3.268 3.268) 5.660 5.122 ( 0.484 0.484 -0.484) 0.838 5.207 ( -2.771 -2.771 2.771) 4.800 5.439 ( 0.504 0.504 -0.504) 0.873 5.533 ( 1.506 1.506 -1.506) 2.608 5.538 ( 0.541 0.541 -0.541) 0.938 5.722 ( -2.422 -2.422 2.422) 4.195 5.853 ( 5.905 5.905 -5.905) 10.228 6.026 ( 6.457 6.457 -6.457) 11.183 6.121 ( 4.563 4.563 -4.563) 7.904 6.203 ( 4.571 4.571 -4.571) 7.917 6.509 ( -5.732 -5.732 5.732) 9.928 6.657 ( -4.645 -4.645 4.645) 8.045 6.665 ( -5.907 -5.907 5.907) 10.231 6.699 ( -6.450 -6.450 6.450) 11.171 7.029 ( -0.288 -0.288 0.288) 0.499 7.132 ( -2.086 -2.086 2.086) 3.613 7.320 ( -0.162 -0.162 0.162) 0.281 7.322 ( -0.743 -0.743 0.743) 1.287 7.410 ( 0.244 0.244 -0.244) 0.422 7.414 ( 0.099 0.099 -0.099) 0.171 7.910 ( 0.085 0.085 -0.085) 0.148 7.986 ( -1.321 -1.321 1.321) 2.288 8.030 ( 2.971 2.971 -2.971) 5.147 8.169 ( 1.858 1.858 -1.858) 3.218 8.375 ( 4.647 4.647 -4.647) 8.049 8.596 ( 3.012 3.012 -3.012) 5.216 ======================= Grid point 50 (8/16) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 7.785 7.785 7.785) 13.484 0.941 ( 8.356 8.356 8.356) 14.474 1.194 ( -1.972 -1.972 -1.972) 3.416 1.242 ( -3.429 -3.429 -3.429) 5.939 1.365 ( 1.574 1.574 1.574) 2.725 1.453 ( 9.435 9.435 9.435) 16.342 1.504 ( -4.224 -4.224 -4.224) 7.316 1.627 ( -1.773 -1.773 -1.773) 3.070 1.674 ( 3.210 3.210 3.210) 5.560 1.689 ( 1.283 1.283 1.283) 2.221 1.704 ( -1.639 -1.639 -1.639) 2.840 1.785 ( 0.195 0.195 0.195) 0.338 1.791 ( -0.209 -0.209 -0.209) 0.362 1.817 ( -2.412 -2.412 -2.412) 4.178 1.830 ( 0.181 0.181 0.181) 0.314 1.858 ( 0.115 0.115 0.115) 0.200 1.939 ( 1.759 1.759 1.759) 3.047 1.959 ( 0.494 0.494 0.494) 0.856 2.004 ( -0.553 -0.553 -0.553) 0.957 2.012 ( -0.442 -0.442 -0.442) 0.765 2.038 ( 0.267 0.267 0.267) 0.462 2.095 ( 1.490 1.490 1.490) 2.582 2.119 ( -3.367 -3.367 -3.367) 5.832 2.156 ( 1.523 1.523 1.523) 2.638 2.174 ( 1.698 1.698 1.698) 2.941 2.219 ( 0.335 0.335 0.335) 0.580 2.269 ( 0.561 0.561 0.561) 0.973 2.284 ( 2.300 2.300 2.300) 3.984 2.287 ( 2.530 2.530 2.530) 4.383 2.299 ( -2.628 -2.628 -2.628) 4.552 2.345 ( 0.170 0.170 0.170) 0.294 2.417 ( -0.674 -0.674 -0.674) 1.168 2.461 ( -1.292 -1.292 -1.292) 2.238 2.471 ( -0.922 -0.922 -0.922) 1.598 2.480 ( 0.473 0.473 0.473) 0.819 2.482 ( 0.566 0.566 0.566) 0.980 2.954 ( -1.280 -1.280 -1.280) 2.218 2.996 ( -2.608 -2.608 -2.608) 4.518 3.191 ( 0.063 0.063 0.063) 0.109 3.292 ( -2.546 -2.546 -2.546) 4.410 3.360 ( -2.946 -2.946 -2.946) 5.103 3.416 ( -5.303 -5.303 -5.303) 9.185 3.556 ( -1.007 -1.007 -1.007) 1.744 3.608 ( -1.484 -1.484 -1.484) 2.570 4.056 ( 1.372 1.372 1.372) 2.376 4.096 ( 0.571 0.571 0.571) 0.989 4.192 ( -2.306 -2.306 -2.306) 3.995 4.234 ( -2.281 -2.281 -2.281) 3.950 4.680 ( 1.073 1.073 1.073) 1.859 4.683 ( 0.580 0.580 0.580) 1.004 4.753 ( 2.069 2.069 2.069) 3.583 4.754 ( 1.330 1.330 1.330) 2.303 4.759 ( 1.710 1.710 1.710) 2.962 4.794 ( 0.877 0.877 0.877) 1.519 4.897 ( 0.558 0.558 0.558) 0.967 4.907 ( 1.117 1.117 1.117) 1.935 5.008 ( -0.014 -0.014 -0.014) 0.024 5.031 ( 1.609 1.609 1.609) 2.788 5.093 ( 2.894 2.894 2.894) 5.012 5.294 ( 6.012 6.012 6.012) 10.413 5.299 ( -7.579 -7.579 -7.579) 13.127 5.640 ( -2.886 -2.886 -2.886) 5.000 5.674 ( -2.183 -2.183 -2.183) 3.780 5.675 ( -4.531 -4.531 -4.531) 7.848 5.971 ( 0.502 0.502 0.502) 0.870 6.125 ( 1.906 1.906 1.906) 3.302 6.164 ( 1.582 1.582 1.582) 2.740 6.264 ( -1.172 -1.172 -1.172) 2.030 6.461 ( 0.893 0.893 0.893) 1.547 6.538 ( -0.440 -0.440 -0.440) 0.763 6.546 ( 0.720 0.720 0.720) 1.247 6.612 ( -1.121 -1.121 -1.121) 1.942 7.006 ( 1.210 1.210 1.210) 2.095 7.119 ( -1.185 -1.185 -1.185) 2.052 7.277 ( 1.156 1.156 1.156) 2.003 7.368 ( -2.390 -2.390 -2.390) 4.139 7.393 ( 1.214 1.214 1.214) 2.102 7.446 ( -1.775 -1.775 -1.775) 3.074 7.930 ( -0.820 -0.820 -0.820) 1.421 7.983 ( -1.391 -1.391 -1.391) 2.409 8.041 ( 2.135 2.135 2.135) 3.698 8.191 ( 0.501 0.501 0.501) 0.869 8.321 ( 6.265 6.265 6.265) 10.851 8.724 ( -3.577 -3.577 -3.577) 6.196 ======================= Grid point 51 (9/16) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 3.499 -0.000 -0.000) 3.499 1.102 ( 5.474 -0.000 -0.000) 5.474 1.127 ( 0.312 0.000 0.000) 0.312 1.164 ( -4.036 -0.000 -0.000) 4.036 1.387 ( 2.534 -0.000 -0.000) 2.534 1.488 ( -2.896 0.000 0.000) 2.896 1.537 ( 1.136 -0.000 -0.000) 1.136 1.616 ( 0.599 -0.000 -0.000) 0.599 1.660 ( 0.885 -0.000 -0.000) 0.885 1.710 ( 1.512 -0.000 -0.000) 1.512 1.724 ( 7.201 -0.000 -0.000) 7.201 1.767 ( 1.236 0.000 0.000) 1.236 1.776 ( -4.122 -0.000 -0.000) 4.122 1.813 ( -0.995 -0.000 -0.000) 0.995 1.842 ( -1.272 -0.000 -0.000) 1.272 1.864 ( -1.542 -0.000 -0.000) 1.542 1.976 ( 2.186 -0.000 -0.000) 2.186 1.977 ( 2.036 0.000 0.000) 2.036 2.001 ( -1.242 0.000 0.000) 1.242 2.008 ( -0.691 -0.000 -0.000) 0.691 2.029 ( -0.615 -0.000 -0.000) 0.615 2.052 ( -2.858 -0.000 -0.000) 2.858 2.130 ( 3.071 -0.000 -0.000) 3.071 2.192 ( 4.051 0.000 0.000) 4.051 2.199 ( 1.351 -0.000 -0.000) 1.351 2.230 ( -2.642 -0.000 -0.000) 2.642 2.243 ( -0.893 -0.000 -0.000) 0.893 2.260 ( 0.582 -0.000 -0.000) 0.582 2.325 ( 1.287 -0.000 -0.000) 1.287 2.337 ( 2.038 0.000 0.000) 2.038 2.348 ( -0.189 -0.000 -0.000) 0.189 2.402 ( -1.656 -0.000 -0.000) 1.656 2.444 ( 0.441 0.000 0.000) 0.441 2.445 ( 1.197 -0.000 -0.000) 1.197 2.481 ( 0.855 -0.000 -0.000) 0.855 2.494 ( -0.668 -0.000 -0.000) 0.668 2.938 ( -0.964 -0.000 -0.000) 0.964 2.954 ( -2.567 -0.000 -0.000) 2.567 3.218 ( 1.798 0.000 0.000) 1.798 3.245 ( -4.522 -0.000 -0.000) 4.522 3.310 ( -3.827 -0.000 -0.000) 3.827 3.326 ( -3.667 -0.000 -0.000) 3.667 3.544 ( -0.062 -0.000 -0.000) 0.062 3.582 ( -2.470 -0.000 -0.000) 2.470 4.069 ( 2.949 -0.000 -0.000) 2.949 4.110 ( 1.497 -0.000 -0.000) 1.497 4.152 ( -0.946 -0.000 -0.000) 0.946 4.203 ( -7.132 -0.000 -0.000) 7.132 4.691 ( 1.375 -0.000 -0.000) 1.375 4.699 ( -0.152 -0.000 -0.000) 0.152 4.778 ( 1.260 -0.000 -0.000) 1.260 4.785 ( 1.708 -0.000 -0.000) 1.708 4.789 ( 1.588 0.000 0.000) 1.588 4.803 ( 0.155 -0.000 -0.000) 0.155 4.904 ( 1.623 -0.000 -0.000) 1.623 4.935 ( 0.979 -0.000 -0.000) 0.979 5.014 ( 0.206 -0.000 -0.000) 0.206 5.047 ( -2.776 -0.000 -0.000) 2.776 5.155 ( -1.221 -0.000 -0.000) 1.221 5.158 ( -2.541 0.000 0.000) 2.541 5.436 ( 5.507 -0.000 -0.000) 5.507 5.516 ( 4.701 -0.000 -0.000) 4.701 5.636 ( -7.240 -0.000 -0.000) 7.240 5.648 ( -3.164 -0.000 -0.000) 3.164 5.976 ( 6.944 -0.000 -0.000) 6.944 6.133 ( 5.917 -0.000 -0.000) 5.917 6.197 ( -1.591 -0.000 -0.000) 1.591 6.250 ( 3.595 -0.000 -0.000) 3.595 6.461 ( -0.739 -0.000 -0.000) 0.739 6.541 ( -5.556 -0.000 -0.000) 5.556 6.572 ( -4.221 -0.000 -0.000) 4.221 6.579 ( -4.590 -0.000 -0.000) 4.590 7.029 ( 1.926 -0.000 -0.000) 1.926 7.097 ( -2.779 -0.000 -0.000) 2.779 7.307 ( -0.216 -0.000 -0.000) 0.216 7.322 ( -0.679 0.000 0.000) 0.679 7.411 ( 0.297 -0.000 -0.000) 0.297 7.419 ( -0.735 -0.000 -0.000) 0.735 7.918 ( 0.348 -0.000 -0.000) 0.348 7.962 ( -2.909 -0.000 -0.000) 2.909 8.086 ( 5.131 -0.000 -0.000) 5.131 8.186 ( -0.531 -0.000 -0.000) 0.531 8.435 ( 10.736 -0.000 -0.000) 10.736 8.647 ( -5.567 -0.000 -0.000) 5.567 ======================= Grid point 55 (10/16) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 18.372 -0.000 -0.000) 18.372 0.522 ( 17.497 -0.000 -0.000) 17.497 0.972 ( 29.533 -0.000 -0.000) 29.533 1.344 ( -4.974 0.000 0.000) 4.974 1.363 ( -2.255 0.000 0.000) 2.255 1.417 ( 0.997 -0.000 -0.000) 0.997 1.456 ( -4.942 0.000 0.000) 4.942 1.648 ( -3.149 0.000 0.000) 3.149 1.649 ( -1.221 0.000 0.000) 1.221 1.711 ( 0.686 -0.000 -0.000) 0.686 1.717 ( -3.413 0.000 0.000) 3.413 1.747 ( -2.211 0.000 0.000) 2.211 1.757 ( 1.923 -0.000 -0.000) 1.923 1.804 ( 1.733 -0.000 -0.000) 1.733 1.835 ( -2.212 0.000 0.000) 2.212 1.942 ( -0.124 0.000 0.000) 0.124 1.962 ( -1.029 0.000 0.000) 1.029 1.964 ( -0.702 0.000 0.000) 0.702 1.991 ( -2.419 0.000 0.000) 2.419 2.026 ( -3.346 0.000 0.000) 3.346 2.079 ( 1.276 -0.000 -0.000) 1.276 2.079 ( 3.508 -0.000 -0.000) 3.508 2.096 ( 1.400 -0.000 -0.000) 1.400 2.125 ( -1.941 0.000 0.000) 1.941 2.129 ( 2.129 -0.000 -0.000) 2.129 2.150 ( 4.928 -0.000 -0.000) 4.928 2.194 ( 4.963 -0.000 -0.000) 4.963 2.289 ( 0.292 -0.000 -0.000) 0.292 2.304 ( 2.079 -0.000 -0.000) 2.079 2.313 ( 1.050 -0.000 -0.000) 1.050 2.350 ( -4.144 0.000 0.000) 4.144 2.391 ( -0.360 0.000 0.000) 0.360 2.464 ( 1.165 -0.000 -0.000) 1.165 2.468 ( -4.057 0.000 0.000) 4.057 2.480 ( 0.947 -0.000 -0.000) 0.947 2.532 ( -5.001 0.000 0.000) 5.001 2.992 ( -5.082 0.000 0.000) 5.082 3.158 ( 0.757 -0.000 -0.000) 0.757 3.251 ( -1.574 0.000 0.000) 1.574 3.426 ( 0.275 -0.000 -0.000) 0.275 3.493 ( -0.695 0.000 0.000) 0.695 3.521 ( -7.829 0.000 0.000) 7.829 3.610 ( -2.938 0.000 0.000) 2.938 3.707 ( -4.738 0.000 0.000) 4.738 3.921 ( -1.630 0.000 0.000) 1.630 4.065 ( 3.301 -0.000 -0.000) 3.301 4.254 ( -1.496 0.000 0.000) 1.496 4.436 ( 3.501 -0.000 -0.000) 3.501 4.608 ( -1.803 0.000 0.000) 1.803 4.657 ( 0.006 -0.000 -0.000) 0.006 4.679 ( 0.346 -0.000 -0.000) 0.346 4.692 ( 3.383 -0.000 -0.000) 3.383 4.707 ( 1.272 -0.000 -0.000) 1.272 4.760 ( 3.159 -0.000 -0.000) 3.159 4.892 ( 2.521 -0.000 -0.000) 2.521 4.911 ( 3.283 -0.000 -0.000) 3.283 4.930 ( 3.837 -0.000 -0.000) 3.837 4.945 ( 2.221 -0.000 -0.000) 2.221 5.004 ( 4.288 -0.000 -0.000) 4.288 5.122 ( 6.090 -0.000 -0.000) 6.090 5.712 ( -9.202 0.000 0.000) 9.202 5.726 ( -10.282 0.000 0.000) 10.282 5.775 ( -7.210 0.000 0.000) 7.210 5.825 ( -10.362 0.000 0.000) 10.362 5.968 ( -4.319 0.000 0.000) 4.319 5.987 ( -6.272 0.000 0.000) 6.272 6.144 ( -5.326 0.000 0.000) 5.326 6.153 ( -1.633 0.000 0.000) 1.633 6.454 ( 9.521 -0.000 -0.000) 9.521 6.545 ( 10.478 -0.000 -0.000) 10.478 6.546 ( 11.327 -0.000 -0.000) 11.327 6.652 ( 7.332 -0.000 -0.000) 7.332 6.970 ( 2.305 -0.000 -0.000) 2.305 7.176 ( 0.868 -0.000 -0.000) 0.868 7.243 ( 2.374 -0.000 -0.000) 2.374 7.297 ( 3.052 -0.000 -0.000) 3.052 7.487 ( -3.770 0.000 0.000) 3.770 7.549 ( -3.065 0.000 0.000) 3.065 7.995 ( -1.860 0.000 0.000) 1.860 7.998 ( -3.247 0.000 0.000) 3.247 8.025 ( 0.881 -0.000 -0.000) 0.881 8.100 ( 1.541 -0.000 -0.000) 1.541 8.121 ( 1.731 -0.000 -0.000) 1.731 8.758 ( -8.948 0.000 0.000) 8.948 ======================= Grid point 62 (11/16) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 15.093 -4.847 -0.000) 15.852 0.830 ( 13.820 -10.708 -0.000) 17.483 1.225 ( -3.839 2.693 0.000) 4.690 1.260 ( -0.646 2.330 0.000) 2.418 1.344 ( 3.442 -3.764 -0.000) 5.101 1.408 ( -2.730 -0.556 0.000) 2.786 1.450 ( -0.565 -3.300 -0.000) 3.348 1.580 ( -7.421 1.018 0.000) 7.490 1.622 ( -4.737 -2.465 0.000) 5.340 1.654 ( -3.117 0.506 0.000) 3.158 1.685 ( 0.158 0.074 -0.000) 0.175 1.756 ( 2.016 0.968 -0.000) 2.236 1.791 ( 1.136 0.878 -0.000) 1.436 1.811 ( -2.414 -3.045 -0.000) 3.886 1.848 ( 1.557 -2.042 -0.000) 2.568 1.896 ( -3.093 1.484 0.000) 3.430 1.937 ( 0.642 1.786 0.000) 1.897 1.970 ( -1.131 -0.437 0.000) 1.212 1.992 ( 2.595 1.112 -0.000) 2.823 2.013 ( 2.246 -2.916 -0.000) 3.681 2.069 ( 0.484 2.328 0.000) 2.378 2.085 ( 0.766 1.572 0.000) 1.749 2.114 ( 0.778 -1.157 -0.000) 1.394 2.159 ( 0.284 -2.410 -0.000) 2.427 2.182 ( 0.236 -2.564 -0.000) 2.575 2.202 ( 3.860 0.605 -0.000) 3.908 2.245 ( 0.167 5.176 0.000) 5.179 2.259 ( 1.833 -1.261 -0.000) 2.224 2.297 ( -1.310 -0.547 0.000) 1.419 2.337 ( 0.583 -0.536 -0.000) 0.791 2.345 ( 1.697 -0.501 -0.000) 1.770 2.387 ( -3.763 0.402 0.000) 3.784 2.408 ( -2.690 -1.654 0.000) 3.158 2.455 ( -3.401 0.605 0.000) 3.454 2.458 ( -2.492 0.118 0.000) 2.495 2.495 ( 0.872 -0.165 -0.000) 0.887 2.970 ( 1.853 0.014 -0.000) 1.853 3.114 ( 0.441 5.322 0.000) 5.340 3.231 ( 0.392 1.570 0.000) 1.618 3.398 ( -1.837 4.997 0.000) 5.324 3.441 ( -0.548 1.503 0.000) 1.599 3.485 ( -0.120 0.856 0.000) 0.864 3.579 ( -0.700 0.653 0.000) 0.958 3.634 ( -2.155 1.765 0.000) 2.785 3.913 ( -4.560 -4.326 0.000) 6.286 4.117 ( 4.192 -0.390 -0.000) 4.210 4.246 ( 2.057 3.351 0.000) 3.932 4.412 ( 1.057 4.678 0.000) 4.795 4.619 ( -1.209 -2.800 -0.000) 3.050 4.661 ( 0.319 -0.917 -0.000) 0.971 4.692 ( -0.110 -1.669 -0.000) 1.673 4.727 ( -0.671 -1.775 -0.000) 1.897 4.737 ( 0.613 -1.893 -0.000) 1.990 4.804 ( 2.516 0.036 -0.000) 2.516 4.916 ( 1.297 -0.351 -0.000) 1.343 4.944 ( 5.107 3.703 -0.000) 6.308 4.954 ( 0.052 -0.270 -0.000) 0.275 5.008 ( 3.677 -2.555 -0.000) 4.478 5.115 ( 6.682 -3.774 -0.000) 7.674 5.231 ( 7.843 -1.219 -0.000) 7.937 5.495 ( -7.919 8.879 0.000) 11.897 5.564 ( -6.480 7.408 0.000) 9.842 5.692 ( -5.508 -2.546 0.000) 6.067 5.762 ( -9.502 -6.344 0.000) 11.425 5.879 ( -3.606 1.234 0.000) 3.811 5.902 ( -5.777 1.137 0.000) 5.888 6.050 ( -8.630 -3.611 0.000) 9.355 6.150 ( -6.727 -5.791 0.000) 8.877 6.572 ( 9.660 3.174 -0.000) 10.168 6.672 ( 10.192 2.428 -0.000) 10.477 6.710 ( 11.573 1.020 -0.000) 11.618 6.742 ( 7.873 3.181 -0.000) 8.492 7.007 ( 3.026 0.301 -0.000) 3.041 7.178 ( 1.667 2.077 0.000) 2.663 7.280 ( 2.496 -0.688 -0.000) 2.589 7.355 ( 1.452 -2.112 -0.000) 2.563 7.421 ( -2.526 2.539 0.000) 3.581 7.481 ( -3.532 2.169 0.000) 4.145 7.940 ( -0.340 2.185 0.000) 2.211 7.984 ( -2.907 -2.724 0.000) 3.984 8.046 ( -1.082 -1.691 -0.000) 2.008 8.109 ( -0.741 0.003 0.000) 0.741 8.149 ( 0.685 -2.056 -0.000) 2.167 8.646 ( -11.513 -4.733 0.000) 12.448 ======================= Grid point 67 (12/16) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 2.901 2.901 0.000) 4.103 1.049 ( 3.082 3.082 0.000) 4.358 1.142 ( 0.735 0.735 0.000) 1.039 1.181 ( -2.447 -2.447 0.000) 3.460 1.374 ( -3.348 -3.348 0.000) 4.735 1.418 ( -4.100 -4.100 0.000) 5.798 1.468 ( -4.422 -4.422 0.000) 6.253 1.476 ( -3.477 -3.477 0.000) 4.917 1.610 ( -6.700 -6.700 0.000) 9.476 1.630 ( -0.383 -0.383 0.000) 0.541 1.692 ( 1.614 1.614 0.000) 2.282 1.771 ( 0.814 0.814 0.000) 1.152 1.777 ( 1.391 1.391 -0.000) 1.968 1.837 ( -1.772 -1.772 0.000) 2.506 1.845 ( -3.410 -3.410 0.000) 4.822 1.880 ( -1.591 -1.591 0.000) 2.250 1.933 ( 2.272 2.272 0.000) 3.214 1.985 ( -0.950 -0.950 0.000) 1.343 2.015 ( 3.261 3.261 -0.000) 4.612 2.041 ( -0.061 -0.061 0.000) 0.087 2.078 ( 1.434 1.434 0.000) 2.028 2.105 ( 2.815 2.815 0.000) 3.981 2.134 ( 2.734 2.734 0.000) 3.867 2.151 ( 1.545 1.545 0.000) 2.184 2.179 ( 0.584 0.584 0.000) 0.825 2.195 ( -1.672 -1.672 0.000) 2.364 2.234 ( 0.272 0.272 0.000) 0.385 2.287 ( 0.653 0.653 0.000) 0.924 2.300 ( -0.631 -0.631 0.000) 0.892 2.320 ( -1.323 -1.323 0.000) 1.870 2.367 ( -2.618 -2.618 -0.000) 3.702 2.373 ( -0.708 -0.708 0.000) 1.001 2.385 ( -0.879 -0.879 0.000) 1.243 2.422 ( -1.421 -1.421 0.000) 2.010 2.442 ( -0.280 -0.280 -0.000) 0.396 2.504 ( 0.224 0.224 0.000) 0.317 2.999 ( 3.314 3.314 0.000) 4.686 3.076 ( 3.118 3.118 0.000) 4.409 3.216 ( 3.063 3.063 0.000) 4.332 3.334 ( 1.079 1.079 0.000) 1.526 3.425 ( 2.560 2.560 0.000) 3.620 3.477 ( 1.218 1.218 0.000) 1.722 3.571 ( 0.557 0.557 0.000) 0.788 3.611 ( -0.233 -0.233 0.000) 0.329 3.910 ( -4.564 -4.564 0.000) 6.455 4.190 ( 2.227 2.227 -0.000) 3.149 4.192 ( 5.241 5.241 0.000) 7.412 4.391 ( 0.999 0.999 0.000) 1.413 4.625 ( -1.002 -1.002 0.000) 1.418 4.681 ( -0.725 -0.725 0.000) 1.025 4.709 ( -2.223 -2.223 0.000) 3.144 4.728 ( -1.637 -1.637 0.000) 2.315 4.756 ( -1.769 -1.769 0.000) 2.501 4.819 ( 0.826 0.826 0.000) 1.168 4.929 ( -0.671 -0.671 0.000) 0.949 4.954 ( 5.032 5.032 0.000) 7.116 4.956 ( -0.250 -0.250 0.000) 0.353 5.064 ( 0.656 0.656 0.000) 0.927 5.257 ( 2.188 2.188 0.000) 3.094 5.290 ( -0.059 -0.059 -0.000) 0.083 5.357 ( 2.049 2.049 -0.000) 2.898 5.414 ( 2.858 2.858 0.000) 4.041 5.673 ( -2.259 -2.259 0.000) 3.194 5.737 ( -7.406 -7.406 0.000) 10.473 5.846 ( -1.897 -1.897 0.000) 2.682 5.846 ( -1.792 -1.792 0.000) 2.535 6.014 ( -7.846 -7.846 0.000) 11.096 6.140 ( -6.978 -6.978 0.000) 9.868 6.617 ( 7.018 7.018 0.000) 9.925 6.734 ( 6.035 6.035 -0.000) 8.534 6.770 ( 6.690 6.690 0.000) 9.461 6.791 ( 6.881 6.881 0.000) 9.732 7.030 ( 2.232 2.232 0.000) 3.157 7.173 ( 2.076 2.076 0.000) 2.936 7.329 ( 0.093 0.093 0.000) 0.132 7.339 ( 0.534 0.534 -0.000) 0.755 7.396 ( -0.328 -0.328 0.000) 0.465 7.434 ( -0.859 -0.859 0.000) 1.214 7.932 ( 0.150 0.150 0.000) 0.213 7.979 ( -1.344 -1.344 0.000) 1.900 8.050 ( -2.267 -2.267 0.000) 3.206 8.098 ( -2.154 -2.154 0.000) 3.047 8.172 ( -0.138 -0.138 0.000) 0.195 8.595 ( -9.561 -9.561 0.000) 13.521 ======================= Grid point 69 (13/16) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 8.319 -3.532 3.532) 9.703 1.036 ( 11.643 -4.441 4.441) 13.229 1.151 ( -2.031 0.044 -0.044) 2.032 1.223 ( -3.948 2.021 -2.021) 4.873 1.307 ( -2.953 0.095 -0.095) 2.956 1.349 ( -7.854 2.945 -2.945) 8.890 1.449 ( -5.465 -5.934 5.934) 10.014 1.493 ( -5.342 -2.562 2.562) 6.455 1.547 ( -7.379 -3.627 3.627) 8.987 1.628 ( -3.371 -2.487 2.487) 4.872 1.705 ( 2.843 2.886 -2.886) 4.974 1.761 ( -0.963 -0.717 0.717) 1.398 1.774 ( -1.181 -0.235 0.235) 1.227 1.809 ( -3.135 -0.855 0.855) 3.360 1.847 ( -0.414 -0.992 0.992) 1.463 1.869 ( 0.157 -1.217 1.217) 1.728 1.963 ( 1.606 1.279 -1.279) 2.419 1.970 ( 0.884 -0.526 0.526) 1.155 2.036 ( 3.621 1.249 -1.249) 4.029 2.055 ( 0.954 1.877 -1.877) 2.821 2.092 ( 5.135 0.089 -0.089) 5.136 2.107 ( 0.753 -0.239 0.239) 0.826 2.114 ( 1.431 0.274 -0.274) 1.483 2.161 ( 1.622 -0.159 0.159) 1.638 2.213 ( 0.123 -2.267 2.267) 3.209 2.228 ( 0.837 1.342 -1.342) 2.075 2.244 ( 0.125 0.443 -0.443) 0.639 2.267 ( -0.395 1.338 -1.338) 1.933 2.273 ( 0.022 0.155 -0.155) 0.221 2.328 ( -2.603 -0.510 0.510) 2.701 2.337 ( -0.046 -0.080 0.080) 0.122 2.363 ( -2.269 -0.863 0.863) 2.576 2.384 ( -2.725 -1.025 1.025) 3.086 2.416 ( -1.592 -0.589 0.589) 1.796 2.439 ( -0.756 -0.307 0.307) 0.872 2.506 ( 0.552 -0.047 0.047) 0.556 3.025 ( 5.561 0.652 -0.652) 5.636 3.093 ( 1.312 4.002 -4.002) 5.810 3.262 ( 3.916 0.054 -0.054) 3.917 3.364 ( 1.306 4.194 -4.194) 6.073 3.423 ( 0.032 4.721 -4.721) 6.676 3.453 ( 1.722 2.143 -2.143) 3.486 3.580 ( 0.612 0.237 -0.237) 0.698 3.615 ( -0.450 -0.014 0.014) 0.451 3.881 ( -4.787 -4.135 4.135) 7.556 4.194 ( 6.431 0.097 -0.097) 6.432 4.272 ( 3.382 2.768 -2.768) 5.173 4.357 ( -0.630 5.405 -5.405) 7.670 4.635 ( -0.458 -2.567 2.567) 3.659 4.670 ( -0.639 -1.087 1.087) 1.664 4.689 ( -1.753 -1.647 1.647) 2.916 4.720 ( -2.286 -2.000 2.000) 3.636 4.742 ( -2.195 -2.285 2.285) 3.906 4.820 ( 0.972 0.962 -0.962) 1.671 4.926 ( -1.209 -1.567 1.567) 2.524 4.948 ( -0.736 -0.642 0.642) 1.169 4.996 ( 4.349 2.749 -2.749) 5.834 5.089 ( 5.933 -0.602 0.602) 5.994 5.196 ( 5.454 1.494 -1.494) 5.850 5.322 ( -1.800 3.453 -3.453) 5.204 5.376 ( 5.587 0.006 -0.006) 5.587 5.538 ( -4.698 1.595 -1.595) 5.212 5.557 ( -4.343 0.482 -0.482) 4.396 5.710 ( -5.823 -4.821 4.821) 8.966 5.790 ( -1.996 2.632 -2.632) 4.224 5.877 ( -5.178 -3.665 3.665) 7.326 5.969 ( -7.623 -5.359 5.359) 10.749 6.076 ( -7.847 -4.361 4.361) 9.980 6.668 ( 8.502 4.747 -4.747) 10.833 6.778 ( 8.496 3.855 -3.855) 10.095 6.819 ( 7.227 4.333 -4.333) 9.475 6.837 ( 8.611 3.180 -3.180) 9.715 7.050 ( 3.546 1.105 -1.105) 3.874 7.191 ( 2.189 1.949 -1.949) 3.520 7.313 ( 2.081 -0.286 0.286) 2.119 7.354 ( -1.217 0.806 -0.806) 1.668 7.397 ( -0.707 -0.346 0.346) 0.860 7.424 ( -2.657 0.839 -0.839) 2.910 7.926 ( -0.681 1.180 -1.180) 1.802 7.963 ( -0.316 -1.495 1.495) 2.137 8.025 ( -1.470 0.996 -0.996) 2.036 8.085 ( -3.186 -2.966 2.966) 5.267 8.215 ( -0.472 -5.914 5.914) 8.377 8.497 ( -12.630 -4.151 4.151) 13.928 ======================= Grid point 110 (14/16) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 11.515 -0.000 -0.000) 11.515 0.951 ( 14.053 -0.000 -0.000) 14.053 1.176 ( -6.021 0.000 0.000) 6.021 1.283 ( -2.336 0.000 0.000) 2.336 1.297 ( -1.163 0.000 0.000) 1.163 1.318 ( -4.079 0.000 0.000) 4.079 1.431 ( -3.639 0.000 0.000) 3.639 1.445 ( -11.153 0.000 0.000) 11.153 1.501 ( -10.235 0.000 0.000) 10.235 1.591 ( -2.539 0.000 0.000) 2.539 1.707 ( -5.574 0.000 0.000) 5.574 1.767 ( 4.516 -0.000 -0.000) 4.516 1.780 ( -9.768 0.000 0.000) 9.768 1.798 ( 1.202 -0.000 -0.000) 1.202 1.807 ( 2.134 -0.000 -0.000) 2.134 1.872 ( 1.906 -0.000 -0.000) 1.906 1.969 ( 0.118 -0.000 -0.000) 0.118 1.982 ( 1.573 -0.000 -0.000) 1.573 2.055 ( 4.396 -0.000 -0.000) 4.396 2.084 ( 8.628 -0.000 -0.000) 8.628 2.094 ( -0.521 0.000 0.000) 0.521 2.118 ( 4.492 -0.000 -0.000) 4.492 2.120 ( -0.289 0.000 0.000) 0.289 2.134 ( 0.652 -0.000 -0.000) 0.652 2.163 ( 0.189 -0.000 -0.000) 0.189 2.236 ( -0.247 0.000 0.000) 0.247 2.249 ( -0.949 0.000 0.000) 0.949 2.287 ( 1.325 -0.000 -0.000) 1.325 2.291 ( -0.119 0.000 0.000) 0.119 2.310 ( -5.309 0.000 0.000) 5.309 2.337 ( 0.120 -0.000 -0.000) 0.120 2.366 ( -2.122 0.000 0.000) 2.122 2.395 ( 3.350 -0.000 -0.000) 3.350 2.409 ( -2.464 0.000 0.000) 2.464 2.413 ( -3.796 0.000 0.000) 3.796 2.506 ( 0.310 -0.000 -0.000) 0.310 3.031 ( 6.253 -0.000 -0.000) 6.253 3.163 ( -0.593 0.000 0.000) 0.593 3.257 ( 5.961 -0.000 -0.000) 5.961 3.457 ( 1.697 -0.000 -0.000) 1.697 3.475 ( 2.502 -0.000 -0.000) 2.502 3.498 ( 1.396 -0.000 -0.000) 1.396 3.577 ( -0.425 0.000 0.000) 0.425 3.615 ( -2.523 0.000 0.000) 2.523 3.800 ( -5.825 0.000 0.000) 5.825 4.194 ( 7.582 -0.000 -0.000) 7.582 4.319 ( 4.274 -0.000 -0.000) 4.274 4.468 ( -0.822 0.000 0.000) 0.822 4.564 ( -1.238 0.000 0.000) 1.238 4.655 ( -0.255 0.000 0.000) 0.255 4.667 ( -1.823 0.000 0.000) 1.823 4.687 ( -2.446 0.000 0.000) 2.446 4.702 ( -3.392 0.000 0.000) 3.392 4.838 ( 1.955 -0.000 -0.000) 1.955 4.899 ( -1.739 0.000 0.000) 1.739 4.921 ( -2.722 0.000 0.000) 2.722 5.062 ( 7.014 -0.000 -0.000) 7.014 5.093 ( 7.268 -0.000 -0.000) 7.268 5.178 ( 6.815 -0.000 -0.000) 6.815 5.331 ( 6.705 -0.000 -0.000) 6.705 5.489 ( -7.263 0.000 0.000) 7.263 5.556 ( -6.380 0.000 0.000) 6.380 5.569 ( -0.982 0.000 0.000) 0.982 5.596 ( -5.224 0.000 0.000) 5.224 5.830 ( -4.067 0.000 0.000) 4.067 5.844 ( -3.085 0.000 0.000) 3.085 5.886 ( -11.061 0.000 0.000) 11.061 5.997 ( -7.881 0.000 0.000) 7.881 6.737 ( 9.505 -0.000 -0.000) 9.505 6.844 ( 10.054 -0.000 -0.000) 10.054 6.869 ( 10.283 -0.000 -0.000) 10.283 6.880 ( 7.844 -0.000 -0.000) 7.844 7.070 ( 5.396 -0.000 -0.000) 5.396 7.223 ( 1.874 -0.000 -0.000) 1.874 7.312 ( 2.579 -0.000 -0.000) 2.579 7.349 ( -0.557 0.000 0.000) 0.557 7.402 ( -2.554 0.000 0.000) 2.554 7.443 ( -4.248 0.000 0.000) 4.248 7.929 ( -0.597 0.000 0.000) 0.597 7.950 ( -0.638 0.000 0.000) 0.638 8.051 ( 0.774 -0.000 -0.000) 0.774 8.077 ( -4.564 0.000 0.000) 4.564 8.092 ( -2.368 0.000 0.000) 2.368 8.419 ( -14.684 0.000 0.000) 14.684 ======================= Grid point 115 (15/16) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 1.984 1.984 0.000) 2.806 1.094 ( -0.519 -0.519 0.000) 0.734 1.134 ( -0.510 -0.510 0.000) 0.722 1.206 ( 3.943 3.943 -0.000) 5.576 1.298 ( -3.325 -3.325 -0.000) 4.702 1.301 ( -1.385 -1.385 0.000) 1.959 1.359 ( -3.342 -3.342 0.000) 4.726 1.375 ( -3.548 -3.548 -0.000) 5.018 1.411 ( -6.535 -6.535 0.000) 9.242 1.576 ( -2.008 -2.008 0.000) 2.840 1.676 ( -4.536 -4.536 0.000) 6.415 1.696 ( -5.429 -5.429 0.000) 7.678 1.780 ( 2.731 2.731 0.000) 3.862 1.815 ( 1.090 1.090 0.000) 1.541 1.836 ( -0.470 -0.470 0.000) 0.665 1.888 ( 2.472 2.472 0.000) 3.496 1.969 ( -0.245 -0.245 -0.000) 0.347 1.995 ( 1.199 1.199 0.000) 1.696 2.081 ( 2.001 2.001 0.000) 2.830 2.091 ( 1.752 1.752 0.000) 2.478 2.106 ( 0.131 0.131 0.000) 0.185 2.119 ( -0.084 -0.084 0.000) 0.119 2.136 ( -0.477 -0.477 0.000) 0.674 2.175 ( -0.251 -0.251 0.000) 0.355 2.209 ( -1.596 -1.596 -0.000) 2.258 2.235 ( 1.021 1.021 0.000) 1.444 2.260 ( -0.704 -0.704 -0.000) 0.995 2.269 ( 1.404 1.404 0.000) 1.985 2.280 ( 1.175 1.175 0.000) 1.662 2.308 ( 0.431 0.431 -0.000) 0.609 2.317 ( -0.319 -0.319 0.000) 0.451 2.345 ( -1.486 -1.486 0.000) 2.101 2.365 ( -0.583 -0.583 0.000) 0.825 2.387 ( -0.114 -0.114 0.000) 0.162 2.439 ( 0.435 0.435 0.000) 0.615 2.504 ( -0.662 -0.662 0.000) 0.937 3.099 ( 3.355 3.355 0.000) 4.744 3.136 ( 1.164 1.164 0.000) 1.646 3.353 ( 6.841 6.841 0.000) 9.675 3.415 ( 4.242 4.242 0.000) 5.999 3.491 ( 2.020 2.020 0.000) 2.857 3.512 ( 1.117 1.117 0.000) 1.579 3.563 ( -0.822 -0.822 0.000) 1.162 3.605 ( -0.878 -0.878 0.000) 1.242 3.767 ( -6.184 -6.184 0.000) 8.746 4.291 ( 4.986 4.986 -0.000) 7.051 4.333 ( 4.730 4.730 0.000) 6.689 4.416 ( 0.690 0.690 0.000) 0.976 4.589 ( -1.610 -1.610 -0.000) 2.277 4.645 ( -2.653 -2.653 0.000) 3.752 4.653 ( -1.429 -1.429 0.000) 2.021 4.669 ( -2.106 -2.106 0.000) 2.978 4.672 ( -3.678 -3.678 0.000) 5.201 4.845 ( 1.145 1.145 0.000) 1.619 4.887 ( -1.595 -1.595 0.000) 2.256 4.907 ( -2.459 -2.459 0.000) 3.478 5.113 ( 5.796 5.796 0.000) 8.197 5.146 ( 4.048 4.048 0.000) 5.725 5.297 ( 0.557 0.557 0.000) 0.787 5.324 ( 1.700 1.700 -0.000) 2.405 5.409 ( 0.457 0.457 -0.000) 0.646 5.499 ( 3.004 3.004 0.000) 4.248 5.557 ( -4.035 -4.035 0.000) 5.707 5.605 ( -2.214 -2.214 0.000) 3.131 5.773 ( -3.708 -3.708 0.000) 5.243 5.818 ( -4.565 -4.565 0.000) 6.455 5.822 ( -0.515 -0.515 0.000) 0.728 5.942 ( -6.496 -6.496 0.000) 9.187 6.805 ( 5.698 5.698 -0.000) 8.058 6.913 ( 6.115 6.115 0.000) 8.648 6.938 ( 4.852 4.852 0.000) 6.861 6.953 ( 4.360 4.360 0.000) 6.166 7.122 ( 4.378 4.378 0.000) 6.191 7.232 ( 1.617 1.617 -0.000) 2.286 7.324 ( -0.914 -0.914 0.000) 1.292 7.353 ( 0.371 0.371 0.000) 0.525 7.373 ( -1.150 -1.150 0.000) 1.626 7.398 ( -1.742 -1.742 0.000) 2.463 7.945 ( -0.269 -0.269 0.000) 0.380 7.951 ( 1.522 1.522 0.000) 2.153 8.010 ( -0.872 -0.872 0.000) 1.234 8.030 ( -2.266 -2.266 0.000) 3.205 8.126 ( -2.935 -2.935 0.000) 4.150 8.296 ( -10.763 -10.763 0.000) 15.221 ======================= Grid point 163 (16/16) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 -2.543) 2.543 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 2.543) 2.543 1.297 ( 0.000 0.000 -2.673) 2.673 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 2.673) 2.673 1.546 ( -0.000 -0.000 -0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 -0.505) 0.505 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.505) 0.505 1.967 ( 0.000 0.000 -3.062) 3.062 1.967 ( -0.000 -0.000 0.000) 0.000 1.967 ( 0.000 0.000 3.062) 3.062 2.113 ( -0.000 -0.000 -0.666) 0.666 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.666) 0.666 2.131 ( 0.000 0.000 0.000) 0.000 2.152 ( -0.000 -0.000 -2.100) 2.100 2.152 ( 0.000 0.000 0.000) 0.000 2.152 ( -0.000 -0.000 2.100) 2.100 2.229 ( -0.000 -0.000 -0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 -0.892) 0.892 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 -0.000 0.892) 0.892 2.336 ( 0.000 0.000 -1.541) 1.541 2.336 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 1.541) 1.541 2.452 ( 0.000 0.000 -3.594) 3.594 2.452 ( -0.000 -0.000 0.000) 0.000 2.452 ( -0.000 -0.000 3.594) 3.594 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.523 ( -0.000 -0.000 -0.000) 0.000 3.525 ( 0.000 0.000 -3.361) 3.361 3.525 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 3.361) 3.361 3.569 ( 0.000 0.000 -8.837) 8.837 3.569 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 8.837) 8.837 4.416 ( 0.000 -0.000 -2.070) 2.070 4.416 ( -0.000 -0.000 -0.000) 0.000 4.416 ( -0.000 -0.000 2.070) 2.070 4.549 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.634 ( -0.000 -0.000 -0.545) 0.545 4.634 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.545) 0.545 4.865 ( 0.000 0.000 -0.354) 0.354 4.865 ( 0.000 0.000 -0.000) 0.000 4.865 ( 0.000 0.000 0.354) 0.354 5.219 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 -3.563) 3.563 5.335 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 3.563) 3.563 5.561 ( 0.000 0.000 -1.635) 1.635 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 1.635) 1.635 5.658 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 -2.936) 2.936 5.815 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 -0.000 2.936) 2.936 6.891 ( 0.000 0.000 0.000) 0.000 7.012 ( 0.000 0.000 -0.302) 0.302 7.012 ( 0.000 -0.000 0.000) 0.000 7.012 ( 0.000 0.000 0.302) 0.302 7.249 ( 0.000 0.000 -4.878) 4.878 7.249 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 4.878) 4.878 7.358 ( -0.000 -0.000 -0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 -2.161) 2.161 7.979 ( 0.000 0.000 0.000) 0.000 7.979 ( -0.000 -0.000 2.161) 2.161 8.063 ( 0.000 0.000 -6.514) 6.514 8.063 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 6.514) 6.514 =================== 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 3/18144 10.0 227.016 227.016 227.016 0.000 0.000 -0.000 3/18144 20.0 41.822 41.822 41.822 0.000 0.000 -0.000 3/18144 30.0 18.091 18.091 18.091 0.000 0.000 -0.000 3/18144 40.0 10.634 10.634 10.634 0.000 0.000 -0.000 3/18144 50.0 7.290 7.290 7.290 0.000 0.000 -0.000 3/18144 60.0 5.475 5.475 5.475 0.000 0.000 -0.000 3/18144 70.0 4.365 4.365 4.365 0.000 0.000 -0.000 3/18144 80.0 3.626 3.626 3.626 0.000 0.000 -0.000 3/18144 90.0 3.102 3.102 3.102 0.000 0.000 -0.000 3/18144 100.0 2.714 2.714 2.714 0.000 0.000 -0.000 3/18144 110.0 2.414 2.414 2.414 0.000 0.000 -0.000 3/18144 120.0 2.175 2.175 2.175 0.000 0.000 -0.000 3/18144 130.0 1.982 1.982 1.982 0.000 0.000 -0.000 3/18144 140.0 1.821 1.821 1.821 0.000 0.000 -0.000 3/18144 150.0 1.685 1.685 1.685 0.000 0.000 -0.000 3/18144 160.0 1.568 1.568 1.568 0.000 0.000 -0.000 3/18144 170.0 1.467 1.467 1.467 0.000 0.000 -0.000 3/18144 180.0 1.379 1.379 1.379 0.000 0.000 -0.000 3/18144 190.0 1.301 1.301 1.301 0.000 0.000 -0.000 3/18144 200.0 1.232 1.232 1.232 0.000 0.000 -0.000 3/18144 210.0 1.170 1.170 1.170 0.000 0.000 -0.000 3/18144 220.0 1.114 1.114 1.114 0.000 0.000 -0.000 3/18144 230.0 1.063 1.063 1.063 0.000 0.000 -0.000 3/18144 240.0 1.016 1.016 1.016 0.000 0.000 -0.000 3/18144 250.0 0.974 0.974 0.974 0.000 0.000 -0.000 3/18144 260.0 0.935 0.935 0.935 0.000 0.000 -0.000 3/18144 270.0 0.899 0.899 0.899 0.000 0.000 -0.000 3/18144 280.0 0.866 0.866 0.866 0.000 0.000 -0.000 3/18144 290.0 0.836 0.836 0.836 0.000 0.000 -0.000 3/18144 300.0 0.807 0.807 0.807 0.000 0.000 -0.000 3/18144 310.0 0.780 0.780 0.780 0.000 0.000 -0.000 3/18144 320.0 0.755 0.755 0.755 0.000 0.000 -0.000 3/18144 330.0 0.732 0.732 0.732 0.000 0.000 -0.000 3/18144 340.0 0.710 0.710 0.710 0.000 0.000 -0.000 3/18144 350.0 0.689 0.689 0.689 0.000 0.000 -0.000 3/18144 360.0 0.670 0.670 0.670 0.000 0.000 -0.000 3/18144 370.0 0.651 0.651 0.651 0.000 0.000 -0.000 3/18144 380.0 0.634 0.634 0.634 0.000 0.000 -0.000 3/18144 390.0 0.617 0.617 0.617 0.000 0.000 -0.000 3/18144 400.0 0.602 0.602 0.602 0.000 0.000 -0.000 3/18144 410.0 0.587 0.587 0.587 0.000 0.000 -0.000 3/18144 420.0 0.573 0.573 0.573 0.000 0.000 -0.000 3/18144 430.0 0.559 0.559 0.559 0.000 0.000 -0.000 3/18144 440.0 0.546 0.546 0.546 0.000 0.000 -0.000 3/18144 450.0 0.534 0.534 0.534 0.000 0.000 -0.000 3/18144 460.0 0.522 0.522 0.522 0.000 0.000 -0.000 3/18144 470.0 0.511 0.511 0.511 0.000 0.000 -0.000 3/18144 480.0 0.501 0.501 0.501 0.000 0.000 -0.000 3/18144 490.0 0.490 0.490 0.490 0.000 0.000 -0.000 3/18144 500.0 0.480 0.480 0.480 0.000 0.000 -0.000 3/18144 510.0 0.471 0.471 0.471 0.000 0.000 -0.000 3/18144 520.0 0.462 0.462 0.462 0.000 0.000 -0.000 3/18144 530.0 0.453 0.453 0.453 0.000 0.000 -0.000 3/18144 540.0 0.445 0.445 0.445 0.000 0.000 -0.000 3/18144 550.0 0.436 0.436 0.436 0.000 0.000 -0.000 3/18144 560.0 0.429 0.429 0.429 0.000 0.000 -0.000 3/18144 570.0 0.421 0.421 0.421 0.000 0.000 -0.000 3/18144 580.0 0.414 0.414 0.414 0.000 0.000 -0.000 3/18144 590.0 0.407 0.407 0.407 0.000 0.000 -0.000 3/18144 600.0 0.400 0.400 0.400 0.000 0.000 -0.000 3/18144 610.0 0.393 0.393 0.393 0.000 0.000 -0.000 3/18144 620.0 0.387 0.387 0.387 0.000 0.000 -0.000 3/18144 630.0 0.381 0.381 0.381 0.000 0.000 -0.000 3/18144 640.0 0.375 0.375 0.375 0.000 0.000 -0.000 3/18144 650.0 0.369 0.369 0.369 0.000 0.000 -0.000 3/18144 660.0 0.363 0.363 0.363 0.000 0.000 -0.000 3/18144 670.0 0.358 0.358 0.358 0.000 0.000 -0.000 3/18144 680.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/18144 690.0 0.348 0.348 0.348 0.000 0.000 -0.000 3/18144 700.0 0.343 0.343 0.343 0.000 0.000 -0.000 3/18144 710.0 0.338 0.338 0.338 0.000 0.000 -0.000 3/18144 720.0 0.333 0.333 0.333 0.000 0.000 -0.000 3/18144 730.0 0.329 0.329 0.329 0.000 0.000 -0.000 3/18144 740.0 0.324 0.324 0.324 0.000 0.000 -0.000 3/18144 750.0 0.320 0.320 0.320 0.000 0.000 -0.000 3/18144 760.0 0.316 0.316 0.316 0.000 0.000 -0.000 3/18144 770.0 0.312 0.312 0.312 0.000 0.000 -0.000 3/18144 780.0 0.308 0.308 0.308 0.000 0.000 -0.000 3/18144 790.0 0.304 0.304 0.304 0.000 0.000 -0.000 3/18144 800.0 0.300 0.300 0.300 0.000 0.000 -0.000 3/18144 810.0 0.296 0.296 0.296 0.000 0.000 -0.000 3/18144 820.0 0.293 0.293 0.293 0.000 0.000 -0.000 3/18144 830.0 0.289 0.289 0.289 0.000 0.000 -0.000 3/18144 840.0 0.286 0.286 0.286 0.000 0.000 -0.000 3/18144 850.0 0.282 0.282 0.282 0.000 0.000 -0.000 3/18144 860.0 0.279 0.279 0.279 0.000 0.000 -0.000 3/18144 870.0 0.276 0.276 0.276 0.000 0.000 -0.000 3/18144 880.0 0.273 0.273 0.273 0.000 0.000 -0.000 3/18144 890.0 0.270 0.270 0.270 0.000 0.000 -0.000 3/18144 900.0 0.267 0.267 0.267 0.000 0.000 -0.000 3/18144 910.0 0.264 0.264 0.264 0.000 0.000 -0.000 3/18144 920.0 0.261 0.261 0.261 0.000 0.000 -0.000 3/18144 930.0 0.258 0.258 0.258 0.000 0.000 -0.000 3/18144 940.0 0.255 0.255 0.255 0.000 0.000 -0.000 3/18144 950.0 0.253 0.253 0.253 0.000 0.000 -0.000 3/18144 960.0 0.250 0.250 0.250 0.000 0.000 -0.000 3/18144 970.0 0.247 0.247 0.247 0.000 0.000 -0.000 3/18144 980.0 0.245 0.245 0.245 0.000 0.000 -0.000 3/18144 990.0 0.242 0.242 0.242 0.000 0.000 -0.000 3/18144 1000.0 0.240 0.240 0.240 0.000 0.000 -0.000 3/18144 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:13:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|