----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:17:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.626979975000000 2.626979975000000 5.669078695000000 b 2.626979975000000 -2.626979975000000 5.669078695000000 c 2.626979975000000 2.626979975000000 -5.669078695000000 Atomic positions (fractional): *1 O 0.17966299204550 0.27761311785864 0.62840428036627 15.999 2 O 0.30125871167923 0.42966299204550 0.40204987418686 15.999 3 O 0.02761311785864 0.89920883749237 0.59795012581314 15.999 4 O 0.64920883749237 0.55125871167923 0.37159571963373 15.999 5 O 0.10079116250763 0.69874128832077 0.12840428036627 15.999 6 O 0.72238688214136 0.35079116250763 0.90204987418686 15.999 7 O 0.44874128832077 0.82033700795450 0.09795012581314 15.999 8 O 0.57033700795450 0.97238688214136 0.87159571963373 15.999 *9 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 10 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 *11 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 12 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.253959950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.253959950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.338157389999999 Atomic positions (fractional): *1 O 0.86317720308970 0.76522707727656 0.41443591476893 15.999 > 1 2 O 0.26522707727656 0.13682279691030 0.16443591476893 15.999 > 2 3 O 0.73477292272344 0.86317720308970 0.16443591476893 15.999 > 3 4 O 0.13682279691030 0.23477292272344 0.41443591476893 15.999 > 4 5 O 0.36317720308970 0.76522707727656 0.33556408523107 15.999 > 5 6 O 0.26522707727656 0.63682279691030 0.08556408523107 15.999 > 6 7 O 0.73477292272344 0.36317720308970 0.08556408523107 15.999 > 7 8 O 0.63682279691030 0.23477292272344 0.33556408523107 15.999 > 8 9 O 0.36317720308970 0.26522707727656 0.91443591476893 15.999 > 1 10 O 0.76522707727656 0.63682279691030 0.66443591476893 15.999 > 2 11 O 0.23477292272344 0.36317720308970 0.66443591476893 15.999 > 3 12 O 0.63682279691030 0.73477292272344 0.91443591476893 15.999 > 4 13 O 0.86317720308970 0.26522707727656 0.83556408523107 15.999 > 5 14 O 0.76522707727656 0.13682279691030 0.58556408523107 15.999 > 6 15 O 0.23477292272344 0.86317720308970 0.58556408523107 15.999 > 7 16 O 0.13682279691030 0.73477292272344 0.83556408523107 15.999 > 8 *17 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 > 9 18 Tc 0.50000000000000 0.00000000000000 0.25000000000000 98.000 > 10 19 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 9 20 Tc 0.00000000000000 0.50000000000000 0.75000000000000 98.000 > 10 *21 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 11 22 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 12 23 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 11 24 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.507919899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.507919899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.338157389999999 Atomic positions (fractional): *1 O 0.43158860154485 0.38261353863828 0.41443591476893 15.999 > 1 2 O 0.93158860154485 0.38261353863828 0.41443591476893 15.999 > 1 3 O 0.43158860154485 0.88261353863828 0.41443591476893 15.999 > 1 4 O 0.93158860154485 0.88261353863828 0.41443591476893 15.999 > 1 5 O 0.13261353863828 0.06841139845515 0.16443591476893 15.999 > 2 6 O 0.63261353863828 0.06841139845515 0.16443591476893 15.999 > 2 7 O 0.13261353863828 0.56841139845515 0.16443591476893 15.999 > 2 8 O 0.63261353863828 0.56841139845515 0.16443591476893 15.999 > 2 9 O 0.36738646136172 0.43158860154485 0.16443591476893 15.999 > 3 10 O 0.86738646136172 0.43158860154485 0.16443591476893 15.999 > 3 11 O 0.36738646136172 0.93158860154485 0.16443591476893 15.999 > 3 12 O 0.86738646136172 0.93158860154485 0.16443591476893 15.999 > 3 13 O 0.06841139845515 0.11738646136172 0.41443591476893 15.999 > 4 14 O 0.56841139845515 0.11738646136172 0.41443591476893 15.999 > 4 15 O 0.06841139845515 0.61738646136172 0.41443591476893 15.999 > 4 16 O 0.56841139845515 0.61738646136172 0.41443591476893 15.999 > 4 17 O 0.18158860154485 0.38261353863828 0.33556408523107 15.999 > 5 18 O 0.68158860154485 0.38261353863828 0.33556408523107 15.999 > 5 19 O 0.18158860154485 0.88261353863828 0.33556408523107 15.999 > 5 20 O 0.68158860154485 0.88261353863828 0.33556408523107 15.999 > 5 21 O 0.13261353863828 0.31841139845515 0.08556408523107 15.999 > 6 22 O 0.63261353863828 0.31841139845515 0.08556408523107 15.999 > 6 23 O 0.13261353863828 0.81841139845515 0.08556408523107 15.999 > 6 24 O 0.63261353863828 0.81841139845515 0.08556408523107 15.999 > 6 25 O 0.36738646136172 0.18158860154485 0.08556408523107 15.999 > 7 26 O 0.86738646136172 0.18158860154485 0.08556408523107 15.999 > 7 27 O 0.36738646136172 0.68158860154485 0.08556408523107 15.999 > 7 28 O 0.86738646136172 0.68158860154485 0.08556408523107 15.999 > 7 29 O 0.31841139845515 0.11738646136172 0.33556408523107 15.999 > 8 30 O 0.81841139845515 0.11738646136172 0.33556408523107 15.999 > 8 31 O 0.31841139845515 0.61738646136172 0.33556408523107 15.999 > 8 32 O 0.81841139845515 0.61738646136172 0.33556408523107 15.999 > 8 33 O 0.18158860154485 0.13261353863828 0.91443591476893 15.999 > 1 34 O 0.68158860154485 0.13261353863828 0.91443591476893 15.999 > 1 35 O 0.18158860154485 0.63261353863828 0.91443591476893 15.999 > 1 36 O 0.68158860154485 0.63261353863828 0.91443591476893 15.999 > 1 37 O 0.38261353863828 0.31841139845515 0.66443591476893 15.999 > 2 38 O 0.88261353863828 0.31841139845515 0.66443591476893 15.999 > 2 39 O 0.38261353863828 0.81841139845515 0.66443591476893 15.999 > 2 40 O 0.88261353863828 0.81841139845515 0.66443591476893 15.999 > 2 41 O 0.11738646136172 0.18158860154485 0.66443591476893 15.999 > 3 42 O 0.61738646136172 0.18158860154485 0.66443591476893 15.999 > 3 43 O 0.11738646136172 0.68158860154485 0.66443591476893 15.999 > 3 44 O 0.61738646136172 0.68158860154485 0.66443591476893 15.999 > 3 45 O 0.31841139845515 0.36738646136172 0.91443591476893 15.999 > 4 46 O 0.81841139845515 0.36738646136172 0.91443591476893 15.999 > 4 47 O 0.31841139845515 0.86738646136172 0.91443591476893 15.999 > 4 48 O 0.81841139845515 0.86738646136172 0.91443591476893 15.999 > 4 49 O 0.43158860154485 0.13261353863828 0.83556408523107 15.999 > 5 50 O 0.93158860154485 0.13261353863828 0.83556408523107 15.999 > 5 51 O 0.43158860154485 0.63261353863828 0.83556408523107 15.999 > 5 52 O 0.93158860154485 0.63261353863828 0.83556408523107 15.999 > 5 53 O 0.38261353863828 0.06841139845515 0.58556408523107 15.999 > 6 54 O 0.88261353863828 0.06841139845515 0.58556408523107 15.999 > 6 55 O 0.38261353863828 0.56841139845515 0.58556408523107 15.999 > 6 56 O 0.88261353863828 0.56841139845515 0.58556408523107 15.999 > 6 57 O 0.11738646136172 0.43158860154485 0.58556408523107 15.999 > 7 58 O 0.61738646136172 0.43158860154485 0.58556408523107 15.999 > 7 59 O 0.11738646136172 0.93158860154485 0.58556408523107 15.999 > 7 60 O 0.61738646136172 0.93158860154485 0.58556408523107 15.999 > 7 61 O 0.06841139845515 0.36738646136172 0.83556408523107 15.999 > 8 62 O 0.56841139845515 0.36738646136172 0.83556408523107 15.999 > 8 63 O 0.06841139845515 0.86738646136172 0.83556408523107 15.999 > 8 64 O 0.56841139845515 0.86738646136172 0.83556408523107 15.999 > 8 *65 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 9 66 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 9 67 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 9 68 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 9 69 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 10 70 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 10 71 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 10 72 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 10 73 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 9 74 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 9 75 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 9 76 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 9 77 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 10 78 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 10 79 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 10 80 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 10 *81 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 11 82 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 11 83 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 11 84 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 11 85 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 12 86 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 12 87 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 12 88 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 12 89 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 11 90 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 11 91 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 11 92 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 11 93 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 12 94 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 12 95 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 12 96 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2341291 -0.0000002 0.0000000 0.0000002 6.2341291 0.0000000 0.0000000 0.0000000 5.9847995 -------------------------- Born effective charges -------------------------- 1 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 2 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 3 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 4 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 5 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 6 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 7 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 8 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 9 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 10 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 11 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 12 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 0.439 Solver_block: 200 / 240 - Time: 0.452 Solver_block: 240 / 240 - Time: 0.227 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.135 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), 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 2026-01-07 22:17:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:17:30]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.626979975000000 2.626979975000000 5.669078695000000 b 2.626979975000000 -2.626979975000000 5.669078695000000 c 2.626979975000000 2.626979975000000 -5.669078695000000 Atomic positions (fractional): 1 O 0.17966299204550 0.27761311785864 0.62840428036627 15.999 2 O 0.30125871167923 0.42966299204550 0.40204987418686 15.999 3 O 0.02761311785864 0.89920883749237 0.59795012581314 15.999 4 O 0.64920883749237 0.55125871167923 0.37159571963373 15.999 5 O 0.10079116250763 0.69874128832077 0.12840428036627 15.999 6 O 0.72238688214136 0.35079116250763 0.90204987418686 15.999 7 O 0.44874128832077 0.82033700795450 0.09795012581314 15.999 8 O 0.57033700795450 0.97238688214136 0.87159571963373 15.999 9 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 10 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 11 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 12 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.507919899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.507919899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.338157389999999 Atomic positions (fractional): 1 O 0.43158860154485 0.38261353863828 0.41443591476893 15.999 > 1 2 O 0.93158860154485 0.38261353863828 0.41443591476893 15.999 > 1 3 O 0.43158860154485 0.88261353863828 0.41443591476893 15.999 > 1 4 O 0.93158860154485 0.88261353863828 0.41443591476893 15.999 > 1 5 O 0.13261353863828 0.06841139845515 0.16443591476893 15.999 > 5 6 O 0.63261353863828 0.06841139845515 0.16443591476893 15.999 > 5 7 O 0.13261353863828 0.56841139845515 0.16443591476893 15.999 > 5 8 O 0.63261353863828 0.56841139845515 0.16443591476893 15.999 > 5 9 O 0.36738646136172 0.43158860154485 0.16443591476893 15.999 > 9 10 O 0.86738646136172 0.43158860154485 0.16443591476893 15.999 > 9 11 O 0.36738646136172 0.93158860154485 0.16443591476893 15.999 > 9 12 O 0.86738646136172 0.93158860154485 0.16443591476893 15.999 > 9 13 O 0.06841139845515 0.11738646136172 0.41443591476893 15.999 > 13 14 O 0.56841139845515 0.11738646136172 0.41443591476893 15.999 > 13 15 O 0.06841139845515 0.61738646136172 0.41443591476893 15.999 > 13 16 O 0.56841139845515 0.61738646136172 0.41443591476893 15.999 > 13 17 O 0.18158860154485 0.38261353863828 0.33556408523107 15.999 > 17 18 O 0.68158860154485 0.38261353863828 0.33556408523107 15.999 > 17 19 O 0.18158860154485 0.88261353863828 0.33556408523107 15.999 > 17 20 O 0.68158860154485 0.88261353863828 0.33556408523107 15.999 > 17 21 O 0.13261353863828 0.31841139845515 0.08556408523107 15.999 > 21 22 O 0.63261353863828 0.31841139845515 0.08556408523107 15.999 > 21 23 O 0.13261353863828 0.81841139845515 0.08556408523107 15.999 > 21 24 O 0.63261353863828 0.81841139845515 0.08556408523107 15.999 > 21 25 O 0.36738646136172 0.18158860154485 0.08556408523107 15.999 > 25 26 O 0.86738646136172 0.18158860154485 0.08556408523107 15.999 > 25 27 O 0.36738646136172 0.68158860154485 0.08556408523107 15.999 > 25 28 O 0.86738646136172 0.68158860154485 0.08556408523107 15.999 > 25 29 O 0.31841139845515 0.11738646136172 0.33556408523107 15.999 > 29 30 O 0.81841139845515 0.11738646136172 0.33556408523107 15.999 > 29 31 O 0.31841139845515 0.61738646136172 0.33556408523107 15.999 > 29 32 O 0.81841139845515 0.61738646136172 0.33556408523107 15.999 > 29 33 O 0.18158860154485 0.13261353863828 0.91443591476893 15.999 > 1 34 O 0.68158860154485 0.13261353863828 0.91443591476893 15.999 > 1 35 O 0.18158860154485 0.63261353863828 0.91443591476893 15.999 > 1 36 O 0.68158860154485 0.63261353863828 0.91443591476893 15.999 > 1 37 O 0.38261353863828 0.31841139845515 0.66443591476893 15.999 > 5 38 O 0.88261353863828 0.31841139845515 0.66443591476893 15.999 > 5 39 O 0.38261353863828 0.81841139845515 0.66443591476893 15.999 > 5 40 O 0.88261353863828 0.81841139845515 0.66443591476893 15.999 > 5 41 O 0.11738646136172 0.18158860154485 0.66443591476893 15.999 > 9 42 O 0.61738646136172 0.18158860154485 0.66443591476893 15.999 > 9 43 O 0.11738646136172 0.68158860154485 0.66443591476893 15.999 > 9 44 O 0.61738646136172 0.68158860154485 0.66443591476893 15.999 > 9 45 O 0.31841139845515 0.36738646136172 0.91443591476893 15.999 > 13 46 O 0.81841139845515 0.36738646136172 0.91443591476893 15.999 > 13 47 O 0.31841139845515 0.86738646136172 0.91443591476893 15.999 > 13 48 O 0.81841139845515 0.86738646136172 0.91443591476893 15.999 > 13 49 O 0.43158860154485 0.13261353863828 0.83556408523107 15.999 > 17 50 O 0.93158860154485 0.13261353863828 0.83556408523107 15.999 > 17 51 O 0.43158860154485 0.63261353863828 0.83556408523107 15.999 > 17 52 O 0.93158860154485 0.63261353863828 0.83556408523107 15.999 > 17 53 O 0.38261353863828 0.06841139845515 0.58556408523107 15.999 > 21 54 O 0.88261353863828 0.06841139845515 0.58556408523107 15.999 > 21 55 O 0.38261353863828 0.56841139845515 0.58556408523107 15.999 > 21 56 O 0.88261353863828 0.56841139845515 0.58556408523107 15.999 > 21 57 O 0.11738646136172 0.43158860154485 0.58556408523107 15.999 > 25 58 O 0.61738646136172 0.43158860154485 0.58556408523107 15.999 > 25 59 O 0.11738646136172 0.93158860154485 0.58556408523107 15.999 > 25 60 O 0.61738646136172 0.93158860154485 0.58556408523107 15.999 > 25 61 O 0.06841139845515 0.36738646136172 0.83556408523107 15.999 > 29 62 O 0.56841139845515 0.36738646136172 0.83556408523107 15.999 > 29 63 O 0.06841139845515 0.86738646136172 0.83556408523107 15.999 > 29 64 O 0.56841139845515 0.86738646136172 0.83556408523107 15.999 > 29 65 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 65 66 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 65 67 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 65 68 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 65 69 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 69 70 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 69 71 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 69 72 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 69 73 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 65 74 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 65 75 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 65 76 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 65 77 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 69 78 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 69 79 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 69 80 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 69 81 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 81 82 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 81 83 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 81 84 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 81 85 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 85 86 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 85 87 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 85 88 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 85 89 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 81 90 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 81 91 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 81 92 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 81 93 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 85 94 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 85 95 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 85 96 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2341291 -0.0000002 0.0000000 0.0000002 6.2341291 0.0000000 0.0000000 0.0000000 5.9847995 -------------------------- Born effective charges -------------------------- 1 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 2 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 3 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 4 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 5 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 6 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 7 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 8 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 9 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 10 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 11 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 12 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: 0.00000007 (xzx) 0.00000007 (xzx) 0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) 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 22:17:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:17:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.626979975000000 2.626979975000000 5.669078695000000 b 2.626979975000000 -2.626979975000000 5.669078695000000 c 2.626979975000000 2.626979975000000 -5.669078695000000 Atomic positions (fractional): 1 O 0.17966299204550 0.27761311785864 0.62840428036627 15.999 2 O 0.30125871167923 0.42966299204550 0.40204987418686 15.999 3 O 0.02761311785864 0.89920883749237 0.59795012581314 15.999 4 O 0.64920883749237 0.55125871167923 0.37159571963373 15.999 5 O 0.10079116250763 0.69874128832077 0.12840428036627 15.999 6 O 0.72238688214136 0.35079116250763 0.90204987418686 15.999 7 O 0.44874128832077 0.82033700795450 0.09795012581314 15.999 8 O 0.57033700795450 0.97238688214136 0.87159571963373 15.999 9 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 10 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 11 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 12 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.507919899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.507919899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.338157389999999 Atomic positions (fractional): 1 O 0.43158860154485 0.38261353863828 0.41443591476893 15.999 > 1 2 O 0.93158860154485 0.38261353863828 0.41443591476893 15.999 > 1 3 O 0.43158860154485 0.88261353863828 0.41443591476893 15.999 > 1 4 O 0.93158860154485 0.88261353863828 0.41443591476893 15.999 > 1 5 O 0.13261353863828 0.06841139845515 0.16443591476893 15.999 > 5 6 O 0.63261353863828 0.06841139845515 0.16443591476893 15.999 > 5 7 O 0.13261353863828 0.56841139845515 0.16443591476893 15.999 > 5 8 O 0.63261353863828 0.56841139845515 0.16443591476893 15.999 > 5 9 O 0.36738646136172 0.43158860154485 0.16443591476893 15.999 > 9 10 O 0.86738646136172 0.43158860154485 0.16443591476893 15.999 > 9 11 O 0.36738646136172 0.93158860154485 0.16443591476893 15.999 > 9 12 O 0.86738646136172 0.93158860154485 0.16443591476893 15.999 > 9 13 O 0.06841139845515 0.11738646136172 0.41443591476893 15.999 > 13 14 O 0.56841139845515 0.11738646136172 0.41443591476893 15.999 > 13 15 O 0.06841139845515 0.61738646136172 0.41443591476893 15.999 > 13 16 O 0.56841139845515 0.61738646136172 0.41443591476893 15.999 > 13 17 O 0.18158860154485 0.38261353863828 0.33556408523107 15.999 > 17 18 O 0.68158860154485 0.38261353863828 0.33556408523107 15.999 > 17 19 O 0.18158860154485 0.88261353863828 0.33556408523107 15.999 > 17 20 O 0.68158860154485 0.88261353863828 0.33556408523107 15.999 > 17 21 O 0.13261353863828 0.31841139845515 0.08556408523107 15.999 > 21 22 O 0.63261353863828 0.31841139845515 0.08556408523107 15.999 > 21 23 O 0.13261353863828 0.81841139845515 0.08556408523107 15.999 > 21 24 O 0.63261353863828 0.81841139845515 0.08556408523107 15.999 > 21 25 O 0.36738646136172 0.18158860154485 0.08556408523107 15.999 > 25 26 O 0.86738646136172 0.18158860154485 0.08556408523107 15.999 > 25 27 O 0.36738646136172 0.68158860154485 0.08556408523107 15.999 > 25 28 O 0.86738646136172 0.68158860154485 0.08556408523107 15.999 > 25 29 O 0.31841139845515 0.11738646136172 0.33556408523107 15.999 > 29 30 O 0.81841139845515 0.11738646136172 0.33556408523107 15.999 > 29 31 O 0.31841139845515 0.61738646136172 0.33556408523107 15.999 > 29 32 O 0.81841139845515 0.61738646136172 0.33556408523107 15.999 > 29 33 O 0.18158860154485 0.13261353863828 0.91443591476893 15.999 > 1 34 O 0.68158860154485 0.13261353863828 0.91443591476893 15.999 > 1 35 O 0.18158860154485 0.63261353863828 0.91443591476893 15.999 > 1 36 O 0.68158860154485 0.63261353863828 0.91443591476893 15.999 > 1 37 O 0.38261353863828 0.31841139845515 0.66443591476893 15.999 > 5 38 O 0.88261353863828 0.31841139845515 0.66443591476893 15.999 > 5 39 O 0.38261353863828 0.81841139845515 0.66443591476893 15.999 > 5 40 O 0.88261353863828 0.81841139845515 0.66443591476893 15.999 > 5 41 O 0.11738646136172 0.18158860154485 0.66443591476893 15.999 > 9 42 O 0.61738646136172 0.18158860154485 0.66443591476893 15.999 > 9 43 O 0.11738646136172 0.68158860154485 0.66443591476893 15.999 > 9 44 O 0.61738646136172 0.68158860154485 0.66443591476893 15.999 > 9 45 O 0.31841139845515 0.36738646136172 0.91443591476893 15.999 > 13 46 O 0.81841139845515 0.36738646136172 0.91443591476893 15.999 > 13 47 O 0.31841139845515 0.86738646136172 0.91443591476893 15.999 > 13 48 O 0.81841139845515 0.86738646136172 0.91443591476893 15.999 > 13 49 O 0.43158860154485 0.13261353863828 0.83556408523107 15.999 > 17 50 O 0.93158860154485 0.13261353863828 0.83556408523107 15.999 > 17 51 O 0.43158860154485 0.63261353863828 0.83556408523107 15.999 > 17 52 O 0.93158860154485 0.63261353863828 0.83556408523107 15.999 > 17 53 O 0.38261353863828 0.06841139845515 0.58556408523107 15.999 > 21 54 O 0.88261353863828 0.06841139845515 0.58556408523107 15.999 > 21 55 O 0.38261353863828 0.56841139845515 0.58556408523107 15.999 > 21 56 O 0.88261353863828 0.56841139845515 0.58556408523107 15.999 > 21 57 O 0.11738646136172 0.43158860154485 0.58556408523107 15.999 > 25 58 O 0.61738646136172 0.43158860154485 0.58556408523107 15.999 > 25 59 O 0.11738646136172 0.93158860154485 0.58556408523107 15.999 > 25 60 O 0.61738646136172 0.93158860154485 0.58556408523107 15.999 > 25 61 O 0.06841139845515 0.36738646136172 0.83556408523107 15.999 > 29 62 O 0.56841139845515 0.36738646136172 0.83556408523107 15.999 > 29 63 O 0.06841139845515 0.86738646136172 0.83556408523107 15.999 > 29 64 O 0.56841139845515 0.86738646136172 0.83556408523107 15.999 > 29 65 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 65 66 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 65 67 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 65 68 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 65 69 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 69 70 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 69 71 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 69 72 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 69 73 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 65 74 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 65 75 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 65 76 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 65 77 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 69 78 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 69 79 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 69 80 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 69 81 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 81 82 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 81 83 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 81 84 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 81 85 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 85 86 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 85 87 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 85 88 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 85 89 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 81 90 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 81 91 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 81 92 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 81 93 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 85 94 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 85 95 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 85 96 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2341291 -0.0000002 0.0000000 0.0000002 6.2341291 0.0000000 0.0000000 0.0000000 5.9847995 -------------------------- Born effective charges -------------------------- 1 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 2 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 3 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 4 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 5 O -1.0369217 -0.6995974 0.7604018 -0.6942813 -1.6322687 0.8141061 0.6765480 0.7923480 -1.3995894 6 O -1.6322687 0.6942813 0.8141061 0.6995974 -1.0369217 -0.7604018 0.7923480 -0.6765480 -1.3995894 7 O -1.6322687 0.6942813 -0.8141061 0.6995974 -1.0369217 0.7604018 -0.7923480 0.6765480 -1.3995894 8 O -1.0369217 -0.6995974 -0.7604018 -0.6942813 -1.6322687 -0.8141061 -0.6765480 -0.7923480 -1.3995894 9 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 10 Tc 3.9775599 -0.1088981 -0.0000000 0.1088981 3.9775599 0.0000000 0.0000000 0.0000000 4.3993100 11 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 12 Ag 1.3608208 0.1195303 -0.0000000 -0.1195303 1.3608208 0.0000000 0.0000000 0.0000000 1.1990476 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (xzx) 0.00000007 (xzx) 0.00000007 (xxz) 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 ... Generalized regular grid: [ 2 10 40 ] Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 4 4 0 ] 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: 0.77, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------