----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:51:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063970642392784 0.000000000000000 0.000000000000000 b -2.031985321196392 3.519501816546315 0.000000000000000 c 0.000000000000000 0.000000000000000 6.223544890000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35521656229992 15.999 2 O 0.33333333333333 0.66666666666667 0.64478343770008 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *4 Ac 0.66666666666667 0.33333333333333 0.75577807289488 227.000 5 Ac 0.33333333333333 0.66666666666667 0.24422192710512 227.000 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.063970642392784 0.000000000000000 0.000000000000000 b -2.031985321196392 3.519501816546315 0.000000000000000 c 0.000000000000000 0.000000000000000 6.223544890000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35521656229992 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.64478343770008 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 *4 Ac 0.66666666666667 0.33333333333333 0.75577807289488 227.000 > 4 5 Ac 0.33333333333333 0.66666666666667 0.24422192710512 227.000 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.191911927178351 0.000000000000000 0.000000000000000 b -6.095955963589176 10.558505449638945 0.000000000000000 c 0.000000000000000 0.000000000000000 12.447089780000001 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.17760828114996 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17760828114996 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17760828114996 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17760828114996 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17760828114996 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17760828114996 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17760828114996 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17760828114996 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17760828114996 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67760828114996 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67760828114996 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67760828114996 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67760828114996 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67760828114996 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67760828114996 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67760828114996 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67760828114996 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67760828114996 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32239171885004 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.32239171885004 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.32239171885004 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.32239171885004 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.32239171885004 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.32239171885004 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.32239171885004 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.32239171885004 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.32239171885004 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.82239171885004 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.82239171885004 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.82239171885004 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.82239171885004 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.82239171885004 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.82239171885004 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.82239171885004 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.82239171885004 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.82239171885004 15.999 > 2 *37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 3 *55 Ac 0.22222222222222 0.11111111111111 0.37788903644744 227.000 > 4 56 Ac 0.55555555555556 0.11111111111111 0.37788903644744 227.000 > 4 57 Ac 0.88888888888889 0.11111111111111 0.37788903644744 227.000 > 4 58 Ac 0.22222222222222 0.44444444444444 0.37788903644744 227.000 > 4 59 Ac 0.55555555555556 0.44444444444444 0.37788903644744 227.000 > 4 60 Ac 0.88888888888889 0.44444444444444 0.37788903644744 227.000 > 4 61 Ac 0.22222222222222 0.77777777777778 0.37788903644744 227.000 > 4 62 Ac 0.55555555555556 0.77777777777778 0.37788903644744 227.000 > 4 63 Ac 0.88888888888889 0.77777777777778 0.37788903644744 227.000 > 4 64 Ac 0.22222222222222 0.11111111111111 0.87788903644744 227.000 > 4 65 Ac 0.55555555555556 0.11111111111111 0.87788903644744 227.000 > 4 66 Ac 0.88888888888889 0.11111111111111 0.87788903644744 227.000 > 4 67 Ac 0.22222222222222 0.44444444444444 0.87788903644744 227.000 > 4 68 Ac 0.55555555555556 0.44444444444444 0.87788903644744 227.000 > 4 69 Ac 0.88888888888889 0.44444444444444 0.87788903644744 227.000 > 4 70 Ac 0.22222222222222 0.77777777777778 0.87788903644744 227.000 > 4 71 Ac 0.55555555555556 0.77777777777778 0.87788903644744 227.000 > 4 72 Ac 0.88888888888889 0.77777777777778 0.87788903644744 227.000 > 4 73 Ac 0.11111111111111 0.22222222222222 0.12211096355256 227.000 > 5 74 Ac 0.44444444444444 0.22222222222222 0.12211096355256 227.000 > 5 75 Ac 0.77777777777778 0.22222222222222 0.12211096355256 227.000 > 5 76 Ac 0.11111111111111 0.55555555555556 0.12211096355256 227.000 > 5 77 Ac 0.44444444444444 0.55555555555556 0.12211096355256 227.000 > 5 78 Ac 0.77777777777778 0.55555555555556 0.12211096355256 227.000 > 5 79 Ac 0.11111111111111 0.88888888888889 0.12211096355256 227.000 > 5 80 Ac 0.44444444444444 0.88888888888889 0.12211096355256 227.000 > 5 81 Ac 0.77777777777778 0.88888888888889 0.12211096355256 227.000 > 5 82 Ac 0.11111111111111 0.22222222222222 0.62211096355256 227.000 > 5 83 Ac 0.44444444444444 0.22222222222222 0.62211096355256 227.000 > 5 84 Ac 0.77777777777778 0.22222222222222 0.62211096355256 227.000 > 5 85 Ac 0.11111111111111 0.55555555555556 0.62211096355256 227.000 > 5 86 Ac 0.44444444444444 0.55555555555556 0.62211096355256 227.000 > 5 87 Ac 0.77777777777778 0.55555555555556 0.62211096355256 227.000 > 5 88 Ac 0.11111111111111 0.88888888888889 0.62211096355256 227.000 > 5 89 Ac 0.44444444444444 0.88888888888889 0.62211096355256 227.000 > 5 90 Ac 0.77777777777778 0.88888888888889 0.62211096355256 227.000 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5586740 -0.0000000 0.0000000 0.0000000 4.5586740 0.0000000 0.0000000 0.0000000 4.6804311 -------------------------- Born effective charges -------------------------- 1 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 2 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 3 O -2.7307507 0.0000000 0.0000000 0.0000000 -2.7307507 0.0000000 0.0000000 0.0000000 -2.4711562 4 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 5 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.157 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.163 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:51:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063970642392784 0.000000000000000 0.000000000000000 b -2.031985321196392 3.519501816546315 0.000000000000000 c 0.000000000000000 0.000000000000000 6.223544890000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35521656229992 15.999 2 O 0.33333333333333 0.66666666666667 0.64478343770008 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Ac 0.66666666666667 0.33333333333333 0.75577807289488 227.000 5 Ac 0.33333333333333 0.66666666666667 0.24422192710512 227.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.191911927178351 0.000000000000000 0.000000000000000 b -6.095955963589176 10.558505449638945 0.000000000000000 c 0.000000000000000 0.000000000000000 12.447089780000001 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17760828114996 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17760828114996 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17760828114996 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17760828114996 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17760828114996 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17760828114996 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17760828114996 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17760828114996 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17760828114996 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67760828114996 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67760828114996 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67760828114996 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67760828114996 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67760828114996 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67760828114996 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67760828114996 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67760828114996 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67760828114996 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32239171885004 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32239171885004 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32239171885004 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32239171885004 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32239171885004 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32239171885004 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32239171885004 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32239171885004 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32239171885004 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82239171885004 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82239171885004 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82239171885004 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82239171885004 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82239171885004 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82239171885004 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82239171885004 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82239171885004 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82239171885004 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Ac 0.22222222222222 0.11111111111111 0.37788903644744 227.000 > 55 56 Ac 0.55555555555556 0.11111111111111 0.37788903644744 227.000 > 55 57 Ac 0.88888888888889 0.11111111111111 0.37788903644744 227.000 > 55 58 Ac 0.22222222222222 0.44444444444444 0.37788903644744 227.000 > 55 59 Ac 0.55555555555556 0.44444444444444 0.37788903644744 227.000 > 55 60 Ac 0.88888888888889 0.44444444444444 0.37788903644744 227.000 > 55 61 Ac 0.22222222222222 0.77777777777778 0.37788903644744 227.000 > 55 62 Ac 0.55555555555556 0.77777777777778 0.37788903644744 227.000 > 55 63 Ac 0.88888888888889 0.77777777777778 0.37788903644744 227.000 > 55 64 Ac 0.22222222222222 0.11111111111111 0.87788903644744 227.000 > 55 65 Ac 0.55555555555556 0.11111111111111 0.87788903644744 227.000 > 55 66 Ac 0.88888888888889 0.11111111111111 0.87788903644744 227.000 > 55 67 Ac 0.22222222222222 0.44444444444444 0.87788903644744 227.000 > 55 68 Ac 0.55555555555556 0.44444444444444 0.87788903644744 227.000 > 55 69 Ac 0.88888888888889 0.44444444444444 0.87788903644744 227.000 > 55 70 Ac 0.22222222222222 0.77777777777778 0.87788903644744 227.000 > 55 71 Ac 0.55555555555556 0.77777777777778 0.87788903644744 227.000 > 55 72 Ac 0.88888888888889 0.77777777777778 0.87788903644744 227.000 > 55 73 Ac 0.11111111111111 0.22222222222222 0.12211096355256 227.000 > 73 74 Ac 0.44444444444444 0.22222222222222 0.12211096355256 227.000 > 73 75 Ac 0.77777777777778 0.22222222222222 0.12211096355256 227.000 > 73 76 Ac 0.11111111111111 0.55555555555556 0.12211096355256 227.000 > 73 77 Ac 0.44444444444444 0.55555555555556 0.12211096355256 227.000 > 73 78 Ac 0.77777777777778 0.55555555555556 0.12211096355256 227.000 > 73 79 Ac 0.11111111111111 0.88888888888889 0.12211096355256 227.000 > 73 80 Ac 0.44444444444444 0.88888888888889 0.12211096355256 227.000 > 73 81 Ac 0.77777777777778 0.88888888888889 0.12211096355256 227.000 > 73 82 Ac 0.11111111111111 0.22222222222222 0.62211096355256 227.000 > 73 83 Ac 0.44444444444444 0.22222222222222 0.62211096355256 227.000 > 73 84 Ac 0.77777777777778 0.22222222222222 0.62211096355256 227.000 > 73 85 Ac 0.11111111111111 0.55555555555556 0.62211096355256 227.000 > 73 86 Ac 0.44444444444444 0.55555555555556 0.62211096355256 227.000 > 73 87 Ac 0.77777777777778 0.55555555555556 0.62211096355256 227.000 > 73 88 Ac 0.11111111111111 0.88888888888889 0.62211096355256 227.000 > 73 89 Ac 0.44444444444444 0.88888888888889 0.62211096355256 227.000 > 73 90 Ac 0.77777777777778 0.88888888888889 0.62211096355256 227.000 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5586740 -0.0000000 0.0000000 0.0000000 4.5586740 0.0000000 0.0000000 0.0000000 4.6804311 -------------------------- Born effective charges -------------------------- 1 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 2 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 3 O -2.7307507 0.0000000 0.0000000 0.0000000 -2.7307507 0.0000000 0.0000000 0.0000000 -2.4711562 4 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 5 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:51:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063970642392784 0.000000000000000 0.000000000000000 b -2.031985321196392 3.519501816546315 0.000000000000000 c 0.000000000000000 0.000000000000000 6.223544890000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35521656229992 15.999 2 O 0.33333333333333 0.66666666666667 0.64478343770008 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Ac 0.66666666666667 0.33333333333333 0.75577807289488 227.000 5 Ac 0.33333333333333 0.66666666666667 0.24422192710512 227.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.191911927178351 0.000000000000000 0.000000000000000 b -6.095955963589176 10.558505449638945 0.000000000000000 c 0.000000000000000 0.000000000000000 12.447089780000001 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17760828114996 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17760828114996 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17760828114996 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17760828114996 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17760828114996 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17760828114996 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17760828114996 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17760828114996 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17760828114996 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67760828114996 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67760828114996 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67760828114996 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67760828114996 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67760828114996 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67760828114996 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67760828114996 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67760828114996 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67760828114996 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32239171885004 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32239171885004 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32239171885004 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32239171885004 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32239171885004 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32239171885004 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32239171885004 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32239171885004 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32239171885004 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82239171885004 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82239171885004 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82239171885004 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82239171885004 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82239171885004 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82239171885004 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82239171885004 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82239171885004 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82239171885004 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Ac 0.22222222222222 0.11111111111111 0.37788903644744 227.000 > 55 56 Ac 0.55555555555556 0.11111111111111 0.37788903644744 227.000 > 55 57 Ac 0.88888888888889 0.11111111111111 0.37788903644744 227.000 > 55 58 Ac 0.22222222222222 0.44444444444444 0.37788903644744 227.000 > 55 59 Ac 0.55555555555556 0.44444444444444 0.37788903644744 227.000 > 55 60 Ac 0.88888888888889 0.44444444444444 0.37788903644744 227.000 > 55 61 Ac 0.22222222222222 0.77777777777778 0.37788903644744 227.000 > 55 62 Ac 0.55555555555556 0.77777777777778 0.37788903644744 227.000 > 55 63 Ac 0.88888888888889 0.77777777777778 0.37788903644744 227.000 > 55 64 Ac 0.22222222222222 0.11111111111111 0.87788903644744 227.000 > 55 65 Ac 0.55555555555556 0.11111111111111 0.87788903644744 227.000 > 55 66 Ac 0.88888888888889 0.11111111111111 0.87788903644744 227.000 > 55 67 Ac 0.22222222222222 0.44444444444444 0.87788903644744 227.000 > 55 68 Ac 0.55555555555556 0.44444444444444 0.87788903644744 227.000 > 55 69 Ac 0.88888888888889 0.44444444444444 0.87788903644744 227.000 > 55 70 Ac 0.22222222222222 0.77777777777778 0.87788903644744 227.000 > 55 71 Ac 0.55555555555556 0.77777777777778 0.87788903644744 227.000 > 55 72 Ac 0.88888888888889 0.77777777777778 0.87788903644744 227.000 > 55 73 Ac 0.11111111111111 0.22222222222222 0.12211096355256 227.000 > 73 74 Ac 0.44444444444444 0.22222222222222 0.12211096355256 227.000 > 73 75 Ac 0.77777777777778 0.22222222222222 0.12211096355256 227.000 > 73 76 Ac 0.11111111111111 0.55555555555556 0.12211096355256 227.000 > 73 77 Ac 0.44444444444444 0.55555555555556 0.12211096355256 227.000 > 73 78 Ac 0.77777777777778 0.55555555555556 0.12211096355256 227.000 > 73 79 Ac 0.11111111111111 0.88888888888889 0.12211096355256 227.000 > 73 80 Ac 0.44444444444444 0.88888888888889 0.12211096355256 227.000 > 73 81 Ac 0.77777777777778 0.88888888888889 0.12211096355256 227.000 > 73 82 Ac 0.11111111111111 0.22222222222222 0.62211096355256 227.000 > 73 83 Ac 0.44444444444444 0.22222222222222 0.62211096355256 227.000 > 73 84 Ac 0.77777777777778 0.22222222222222 0.62211096355256 227.000 > 73 85 Ac 0.11111111111111 0.55555555555556 0.62211096355256 227.000 > 73 86 Ac 0.44444444444444 0.55555555555556 0.62211096355256 227.000 > 73 87 Ac 0.77777777777778 0.55555555555556 0.62211096355256 227.000 > 73 88 Ac 0.11111111111111 0.88888888888889 0.62211096355256 227.000 > 73 89 Ac 0.44444444444444 0.88888888888889 0.62211096355256 227.000 > 73 90 Ac 0.77777777777778 0.88888888888889 0.62211096355256 227.000 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5586740 -0.0000000 0.0000000 0.0000000 4.5586740 0.0000000 0.0000000 0.0000000 4.6804311 -------------------------- Born effective charges -------------------------- 1 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 2 O -2.7172077 0.0000000 0.0000000 0.0000000 -2.7172077 0.0000000 0.0000000 0.0000000 -2.6280750 3 O -2.7307507 0.0000000 0.0000000 0.0000000 -2.7307507 0.0000000 0.0000000 0.0000000 -2.4711562 4 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 5 Ac 4.0825830 -0.0000000 0.0000000 0.0000000 4.0825830 0.0000000 0.0000000 0.0000000 3.8636531 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 8 ] 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: 0.93, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------