----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:43:18]------------------------- 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 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.072199120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.126480360000000 Atomic positions (fractional): *1 P 0.29234026492851 0.25000000000000 0.52485154099036 30.974 2 P 0.70765973507150 0.75000000000000 0.47514845900964 30.974 3 P 0.20765973507149 0.75000000000000 0.02485154099036 30.974 4 P 0.79234026492850 0.25000000000000 0.97514845900964 30.974 *5 P 0.51338262490905 0.25000000000000 0.35189633513558 30.974 6 P 0.48661737509095 0.75000000000000 0.64810366486442 30.974 7 P 0.98661737509095 0.75000000000000 0.85189633513558 30.974 8 P 0.01338262490905 0.25000000000000 0.14810366486442 30.974 *9 P 0.88136412303593 0.25000000000000 0.31898355990370 30.974 10 P 0.11863587696407 0.75000000000000 0.68101644009630 30.974 11 P 0.61863587696407 0.75000000000000 0.81898355990370 30.974 12 P 0.38136412303593 0.25000000000000 0.18101644009630 30.974 *13 Tc 0.15070321343348 0.25000000000000 0.35050198408836 98.000 14 Tc 0.84929678656652 0.75000000000000 0.64949801591164 98.000 15 Tc 0.34929678656653 0.75000000000000 0.85050198408836 98.000 16 Tc 0.65070321343348 0.25000000000000 0.14949801591164 98.000 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.072199120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.126480360000000 Atomic positions (fractional): *1 P 0.29234026492851 0.25000000000000 0.52485154099036 30.974 > 1 2 P 0.70765973507150 0.75000000000000 0.47514845900964 30.974 > 2 3 P 0.20765973507149 0.75000000000000 0.02485154099036 30.974 > 3 4 P 0.79234026492850 0.25000000000000 0.97514845900964 30.974 > 4 *5 P 0.51338262490905 0.25000000000000 0.35189633513558 30.974 > 5 6 P 0.48661737509095 0.75000000000000 0.64810366486442 30.974 > 6 7 P 0.98661737509095 0.75000000000000 0.85189633513558 30.974 > 7 8 P 0.01338262490905 0.25000000000000 0.14810366486442 30.974 > 8 *9 P 0.88136412303593 0.25000000000000 0.31898355990370 30.974 > 9 10 P 0.11863587696407 0.75000000000000 0.68101644009630 30.974 > 10 11 P 0.61863587696407 0.75000000000000 0.81898355990370 30.974 > 11 12 P 0.38136412303593 0.25000000000000 0.18101644009630 30.974 > 12 *13 Tc 0.15070321343348 0.25000000000000 0.35050198408836 98.000 > 13 14 Tc 0.84929678656652 0.75000000000000 0.64949801591164 98.000 > 14 15 Tc 0.34929678656653 0.75000000000000 0.85050198408836 98.000 > 15 16 Tc 0.65070321343348 0.25000000000000 0.14949801591164 98.000 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.288796480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.252960720000001 Atomic positions (fractional): *1 P 0.29234026492851 0.06250000000000 0.26242577049518 30.974 > 1 2 P 0.29234026492851 0.31250000000000 0.26242577049518 30.974 > 1 3 P 0.29234026492851 0.56250000000000 0.26242577049518 30.974 > 1 4 P 0.29234026492851 0.81250000000000 0.26242577049518 30.974 > 1 5 P 0.29234026492851 0.06250000000000 0.76242577049518 30.974 > 1 6 P 0.29234026492851 0.31250000000000 0.76242577049518 30.974 > 1 7 P 0.29234026492851 0.56250000000000 0.76242577049518 30.974 > 1 8 P 0.29234026492851 0.81250000000000 0.76242577049518 30.974 > 1 9 P 0.70765973507150 0.18750000000000 0.23757422950482 30.974 > 2 10 P 0.70765973507150 0.43750000000000 0.23757422950482 30.974 > 2 11 P 0.70765973507150 0.68750000000000 0.23757422950482 30.974 > 2 12 P 0.70765973507150 0.93750000000000 0.23757422950482 30.974 > 2 13 P 0.70765973507150 0.18750000000000 0.73757422950482 30.974 > 2 14 P 0.70765973507150 0.43750000000000 0.73757422950482 30.974 > 2 15 P 0.70765973507150 0.68750000000000 0.73757422950482 30.974 > 2 16 P 0.70765973507150 0.93750000000000 0.73757422950482 30.974 > 2 17 P 0.20765973507149 0.18750000000000 0.01242577049518 30.974 > 3 18 P 0.20765973507149 0.43750000000000 0.01242577049518 30.974 > 3 19 P 0.20765973507149 0.68750000000000 0.01242577049518 30.974 > 3 20 P 0.20765973507149 0.93750000000000 0.01242577049518 30.974 > 3 21 P 0.20765973507149 0.18750000000000 0.51242577049518 30.974 > 3 22 P 0.20765973507149 0.43750000000000 0.51242577049518 30.974 > 3 23 P 0.20765973507149 0.68750000000000 0.51242577049518 30.974 > 3 24 P 0.20765973507149 0.93750000000000 0.51242577049518 30.974 > 3 25 P 0.79234026492850 0.06250000000000 0.48757422950482 30.974 > 4 26 P 0.79234026492850 0.31250000000000 0.48757422950482 30.974 > 4 27 P 0.79234026492850 0.56250000000000 0.48757422950482 30.974 > 4 28 P 0.79234026492850 0.81250000000000 0.48757422950482 30.974 > 4 29 P 0.79234026492850 0.06250000000000 0.98757422950482 30.974 > 4 30 P 0.79234026492850 0.31250000000000 0.98757422950482 30.974 > 4 31 P 0.79234026492850 0.56250000000000 0.98757422950482 30.974 > 4 32 P 0.79234026492850 0.81250000000000 0.98757422950482 30.974 > 4 *33 P 0.51338262490905 0.06250000000000 0.17594816756779 30.974 > 5 34 P 0.51338262490905 0.31250000000000 0.17594816756779 30.974 > 5 35 P 0.51338262490905 0.56250000000000 0.17594816756779 30.974 > 5 36 P 0.51338262490905 0.81250000000000 0.17594816756779 30.974 > 5 37 P 0.51338262490905 0.06250000000000 0.67594816756779 30.974 > 5 38 P 0.51338262490905 0.31250000000000 0.67594816756779 30.974 > 5 39 P 0.51338262490905 0.56250000000000 0.67594816756779 30.974 > 5 40 P 0.51338262490905 0.81250000000000 0.67594816756779 30.974 > 5 41 P 0.48661737509095 0.18750000000000 0.32405183243221 30.974 > 6 42 P 0.48661737509095 0.43750000000000 0.32405183243221 30.974 > 6 43 P 0.48661737509095 0.68750000000000 0.32405183243221 30.974 > 6 44 P 0.48661737509095 0.93750000000000 0.32405183243221 30.974 > 6 45 P 0.48661737509095 0.18750000000000 0.82405183243221 30.974 > 6 46 P 0.48661737509095 0.43750000000000 0.82405183243221 30.974 > 6 47 P 0.48661737509095 0.68750000000000 0.82405183243221 30.974 > 6 48 P 0.48661737509095 0.93750000000000 0.82405183243221 30.974 > 6 49 P 0.98661737509095 0.18750000000000 0.42594816756779 30.974 > 7 50 P 0.98661737509095 0.43750000000000 0.42594816756779 30.974 > 7 51 P 0.98661737509095 0.68750000000000 0.42594816756779 30.974 > 7 52 P 0.98661737509095 0.93750000000000 0.42594816756779 30.974 > 7 53 P 0.98661737509095 0.18750000000000 0.92594816756779 30.974 > 7 54 P 0.98661737509095 0.43750000000000 0.92594816756779 30.974 > 7 55 P 0.98661737509095 0.68750000000000 0.92594816756779 30.974 > 7 56 P 0.98661737509095 0.93750000000000 0.92594816756779 30.974 > 7 57 P 0.01338262490905 0.06250000000000 0.07405183243221 30.974 > 8 58 P 0.01338262490905 0.31250000000000 0.07405183243221 30.974 > 8 59 P 0.01338262490905 0.56250000000000 0.07405183243221 30.974 > 8 60 P 0.01338262490905 0.81250000000000 0.07405183243221 30.974 > 8 61 P 0.01338262490905 0.06250000000000 0.57405183243221 30.974 > 8 62 P 0.01338262490905 0.31250000000000 0.57405183243221 30.974 > 8 63 P 0.01338262490905 0.56250000000000 0.57405183243221 30.974 > 8 64 P 0.01338262490905 0.81250000000000 0.57405183243221 30.974 > 8 *65 P 0.88136412303593 0.06250000000000 0.15949177995185 30.974 > 9 66 P 0.88136412303593 0.31250000000000 0.15949177995185 30.974 > 9 67 P 0.88136412303593 0.56250000000000 0.15949177995185 30.974 > 9 68 P 0.88136412303593 0.81250000000000 0.15949177995185 30.974 > 9 69 P 0.88136412303593 0.06250000000000 0.65949177995185 30.974 > 9 70 P 0.88136412303593 0.31250000000000 0.65949177995185 30.974 > 9 71 P 0.88136412303593 0.56250000000000 0.65949177995185 30.974 > 9 72 P 0.88136412303593 0.81250000000000 0.65949177995185 30.974 > 9 73 P 0.11863587696407 0.18750000000000 0.34050822004815 30.974 > 10 74 P 0.11863587696407 0.43750000000000 0.34050822004815 30.974 > 10 75 P 0.11863587696407 0.68750000000000 0.34050822004815 30.974 > 10 76 P 0.11863587696407 0.93750000000000 0.34050822004815 30.974 > 10 77 P 0.11863587696407 0.18750000000000 0.84050822004815 30.974 > 10 78 P 0.11863587696407 0.43750000000000 0.84050822004815 30.974 > 10 79 P 0.11863587696407 0.68750000000000 0.84050822004815 30.974 > 10 80 P 0.11863587696407 0.93750000000000 0.84050822004815 30.974 > 10 81 P 0.61863587696407 0.18750000000000 0.40949177995185 30.974 > 11 82 P 0.61863587696407 0.43750000000000 0.40949177995185 30.974 > 11 83 P 0.61863587696407 0.68750000000000 0.40949177995185 30.974 > 11 84 P 0.61863587696407 0.93750000000000 0.40949177995185 30.974 > 11 85 P 0.61863587696407 0.18750000000000 0.90949177995185 30.974 > 11 86 P 0.61863587696407 0.43750000000000 0.90949177995185 30.974 > 11 87 P 0.61863587696407 0.68750000000000 0.90949177995185 30.974 > 11 88 P 0.61863587696407 0.93750000000000 0.90949177995185 30.974 > 11 89 P 0.38136412303593 0.06250000000000 0.09050822004815 30.974 > 12 90 P 0.38136412303593 0.31250000000000 0.09050822004815 30.974 > 12 91 P 0.38136412303593 0.56250000000000 0.09050822004815 30.974 > 12 92 P 0.38136412303593 0.81250000000000 0.09050822004815 30.974 > 12 93 P 0.38136412303593 0.06250000000000 0.59050822004815 30.974 > 12 94 P 0.38136412303593 0.31250000000000 0.59050822004815 30.974 > 12 95 P 0.38136412303593 0.56250000000000 0.59050822004815 30.974 > 12 96 P 0.38136412303593 0.81250000000000 0.59050822004815 30.974 > 12 *97 Tc 0.15070321343348 0.06250000000000 0.17525099204418 98.000 > 13 98 Tc 0.15070321343348 0.31250000000000 0.17525099204418 98.000 > 13 99 Tc 0.15070321343348 0.56250000000000 0.17525099204418 98.000 > 13 100 Tc 0.15070321343348 0.81250000000000 0.17525099204418 98.000 > 13 101 Tc 0.15070321343348 0.06250000000000 0.67525099204418 98.000 > 13 102 Tc 0.15070321343348 0.31250000000000 0.67525099204418 98.000 > 13 103 Tc 0.15070321343348 0.56250000000000 0.67525099204418 98.000 > 13 104 Tc 0.15070321343348 0.81250000000000 0.67525099204418 98.000 > 13 105 Tc 0.84929678656652 0.18750000000000 0.32474900795582 98.000 > 14 106 Tc 0.84929678656652 0.43750000000000 0.32474900795582 98.000 > 14 107 Tc 0.84929678656652 0.68750000000000 0.32474900795582 98.000 > 14 108 Tc 0.84929678656652 0.93750000000000 0.32474900795582 98.000 > 14 109 Tc 0.84929678656652 0.18750000000000 0.82474900795582 98.000 > 14 110 Tc 0.84929678656652 0.43750000000000 0.82474900795582 98.000 > 14 111 Tc 0.84929678656652 0.68750000000000 0.82474900795582 98.000 > 14 112 Tc 0.84929678656652 0.93750000000000 0.82474900795582 98.000 > 14 113 Tc 0.34929678656653 0.18750000000000 0.42525099204418 98.000 > 15 114 Tc 0.34929678656653 0.43750000000000 0.42525099204418 98.000 > 15 115 Tc 0.34929678656653 0.68750000000000 0.42525099204418 98.000 > 15 116 Tc 0.34929678656653 0.93750000000000 0.42525099204418 98.000 > 15 117 Tc 0.34929678656653 0.18750000000000 0.92525099204418 98.000 > 15 118 Tc 0.34929678656653 0.43750000000000 0.92525099204418 98.000 > 15 119 Tc 0.34929678656653 0.68750000000000 0.92525099204418 98.000 > 15 120 Tc 0.34929678656653 0.93750000000000 0.92525099204418 98.000 > 15 121 Tc 0.65070321343348 0.06250000000000 0.07474900795582 98.000 > 16 122 Tc 0.65070321343348 0.31250000000000 0.07474900795582 98.000 > 16 123 Tc 0.65070321343348 0.56250000000000 0.07474900795582 98.000 > 16 124 Tc 0.65070321343348 0.81250000000000 0.07474900795582 98.000 > 16 125 Tc 0.65070321343348 0.06250000000000 0.57474900795582 98.000 > 16 126 Tc 0.65070321343348 0.31250000000000 0.57474900795582 98.000 > 16 127 Tc 0.65070321343348 0.56250000000000 0.57474900795582 98.000 > 16 128 Tc 0.65070321343348 0.81250000000000 0.57474900795582 98.000 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.3080023 0.0000000 0.0000000 0.0000000 19.0176614 0.0000000 0.0000000 0.0000000 21.4243835 -------------------------- Born effective charges -------------------------- 1 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 2 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 3 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 4 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 5 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 6 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 7 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 8 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 9 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 10 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 11 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 12 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 13 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 14 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 15 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 16 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1280 Number of blocks in projector: 1280 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 192 Use standard eigh solver. Tree of FC basis block matrices: - (1280, 1260), data: False |-- (192, 192), data: True |-- (192, 192), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.890 Solver_block: 200 / 240 - Time: 1.987 Solver_block: 240 / 240 - Time: 0.824 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.842 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1280 Number of blocks in projector: 1280 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 192 Use standard eigh solver. Tree of FC basis block matrices: - (1280, 1260), data: False |-- (192, 192), data: True |-- (192, 192), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (192, 188), data: True |-- (320, 312), 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 06:43:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:40]------------------------- 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 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.072199120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.126480360000000 Atomic positions (fractional): 1 P 0.29234026492851 0.25000000000000 0.52485154099036 30.974 2 P 0.70765973507150 0.75000000000000 0.47514845900964 30.974 3 P 0.20765973507149 0.75000000000000 0.02485154099036 30.974 4 P 0.79234026492850 0.25000000000000 0.97514845900964 30.974 5 P 0.51338262490905 0.25000000000000 0.35189633513558 30.974 6 P 0.48661737509095 0.75000000000000 0.64810366486442 30.974 7 P 0.98661737509095 0.75000000000000 0.85189633513558 30.974 8 P 0.01338262490905 0.25000000000000 0.14810366486442 30.974 9 P 0.88136412303593 0.25000000000000 0.31898355990370 30.974 10 P 0.11863587696407 0.75000000000000 0.68101644009630 30.974 11 P 0.61863587696407 0.75000000000000 0.81898355990370 30.974 12 P 0.38136412303593 0.25000000000000 0.18101644009630 30.974 13 Tc 0.15070321343348 0.25000000000000 0.35050198408836 98.000 14 Tc 0.84929678656652 0.75000000000000 0.64949801591164 98.000 15 Tc 0.34929678656653 0.75000000000000 0.85050198408836 98.000 16 Tc 0.65070321343348 0.25000000000000 0.14949801591164 98.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.288796480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.252960720000001 Atomic positions (fractional): 1 P 0.29234026492851 0.06250000000000 0.26242577049518 30.974 > 1 2 P 0.29234026492851 0.31250000000000 0.26242577049518 30.974 > 1 3 P 0.29234026492851 0.56250000000000 0.26242577049518 30.974 > 1 4 P 0.29234026492851 0.81250000000000 0.26242577049518 30.974 > 1 5 P 0.29234026492851 0.06250000000000 0.76242577049518 30.974 > 1 6 P 0.29234026492851 0.31250000000000 0.76242577049518 30.974 > 1 7 P 0.29234026492851 0.56250000000000 0.76242577049518 30.974 > 1 8 P 0.29234026492851 0.81250000000000 0.76242577049518 30.974 > 1 9 P 0.70765973507150 0.18750000000000 0.23757422950482 30.974 > 9 10 P 0.70765973507150 0.43750000000000 0.23757422950482 30.974 > 9 11 P 0.70765973507150 0.68750000000000 0.23757422950482 30.974 > 9 12 P 0.70765973507150 0.93750000000000 0.23757422950482 30.974 > 9 13 P 0.70765973507150 0.18750000000000 0.73757422950482 30.974 > 9 14 P 0.70765973507150 0.43750000000000 0.73757422950482 30.974 > 9 15 P 0.70765973507150 0.68750000000000 0.73757422950482 30.974 > 9 16 P 0.70765973507150 0.93750000000000 0.73757422950482 30.974 > 9 17 P 0.20765973507149 0.18750000000000 0.01242577049518 30.974 > 17 18 P 0.20765973507149 0.43750000000000 0.01242577049518 30.974 > 17 19 P 0.20765973507149 0.68750000000000 0.01242577049518 30.974 > 17 20 P 0.20765973507149 0.93750000000000 0.01242577049518 30.974 > 17 21 P 0.20765973507149 0.18750000000000 0.51242577049518 30.974 > 17 22 P 0.20765973507149 0.43750000000000 0.51242577049518 30.974 > 17 23 P 0.20765973507149 0.68750000000000 0.51242577049518 30.974 > 17 24 P 0.20765973507149 0.93750000000000 0.51242577049518 30.974 > 17 25 P 0.79234026492850 0.06250000000000 0.48757422950482 30.974 > 25 26 P 0.79234026492850 0.31250000000000 0.48757422950482 30.974 > 25 27 P 0.79234026492850 0.56250000000000 0.48757422950482 30.974 > 25 28 P 0.79234026492850 0.81250000000000 0.48757422950482 30.974 > 25 29 P 0.79234026492850 0.06250000000000 0.98757422950482 30.974 > 25 30 P 0.79234026492850 0.31250000000000 0.98757422950482 30.974 > 25 31 P 0.79234026492850 0.56250000000000 0.98757422950482 30.974 > 25 32 P 0.79234026492850 0.81250000000000 0.98757422950482 30.974 > 25 33 P 0.51338262490905 0.06250000000000 0.17594816756779 30.974 > 33 34 P 0.51338262490905 0.31250000000000 0.17594816756779 30.974 > 33 35 P 0.51338262490905 0.56250000000000 0.17594816756779 30.974 > 33 36 P 0.51338262490905 0.81250000000000 0.17594816756779 30.974 > 33 37 P 0.51338262490905 0.06250000000000 0.67594816756779 30.974 > 33 38 P 0.51338262490905 0.31250000000000 0.67594816756779 30.974 > 33 39 P 0.51338262490905 0.56250000000000 0.67594816756779 30.974 > 33 40 P 0.51338262490905 0.81250000000000 0.67594816756779 30.974 > 33 41 P 0.48661737509095 0.18750000000000 0.32405183243221 30.974 > 41 42 P 0.48661737509095 0.43750000000000 0.32405183243221 30.974 > 41 43 P 0.48661737509095 0.68750000000000 0.32405183243221 30.974 > 41 44 P 0.48661737509095 0.93750000000000 0.32405183243221 30.974 > 41 45 P 0.48661737509095 0.18750000000000 0.82405183243221 30.974 > 41 46 P 0.48661737509095 0.43750000000000 0.82405183243221 30.974 > 41 47 P 0.48661737509095 0.68750000000000 0.82405183243221 30.974 > 41 48 P 0.48661737509095 0.93750000000000 0.82405183243221 30.974 > 41 49 P 0.98661737509095 0.18750000000000 0.42594816756779 30.974 > 49 50 P 0.98661737509095 0.43750000000000 0.42594816756779 30.974 > 49 51 P 0.98661737509095 0.68750000000000 0.42594816756779 30.974 > 49 52 P 0.98661737509095 0.93750000000000 0.42594816756779 30.974 > 49 53 P 0.98661737509095 0.18750000000000 0.92594816756779 30.974 > 49 54 P 0.98661737509095 0.43750000000000 0.92594816756779 30.974 > 49 55 P 0.98661737509095 0.68750000000000 0.92594816756779 30.974 > 49 56 P 0.98661737509095 0.93750000000000 0.92594816756779 30.974 > 49 57 P 0.01338262490905 0.06250000000000 0.07405183243221 30.974 > 57 58 P 0.01338262490905 0.31250000000000 0.07405183243221 30.974 > 57 59 P 0.01338262490905 0.56250000000000 0.07405183243221 30.974 > 57 60 P 0.01338262490905 0.81250000000000 0.07405183243221 30.974 > 57 61 P 0.01338262490905 0.06250000000000 0.57405183243221 30.974 > 57 62 P 0.01338262490905 0.31250000000000 0.57405183243221 30.974 > 57 63 P 0.01338262490905 0.56250000000000 0.57405183243221 30.974 > 57 64 P 0.01338262490905 0.81250000000000 0.57405183243221 30.974 > 57 65 P 0.88136412303593 0.06250000000000 0.15949177995185 30.974 > 65 66 P 0.88136412303593 0.31250000000000 0.15949177995185 30.974 > 65 67 P 0.88136412303593 0.56250000000000 0.15949177995185 30.974 > 65 68 P 0.88136412303593 0.81250000000000 0.15949177995185 30.974 > 65 69 P 0.88136412303593 0.06250000000000 0.65949177995185 30.974 > 65 70 P 0.88136412303593 0.31250000000000 0.65949177995185 30.974 > 65 71 P 0.88136412303593 0.56250000000000 0.65949177995185 30.974 > 65 72 P 0.88136412303593 0.81250000000000 0.65949177995185 30.974 > 65 73 P 0.11863587696407 0.18750000000000 0.34050822004815 30.974 > 73 74 P 0.11863587696407 0.43750000000000 0.34050822004815 30.974 > 73 75 P 0.11863587696407 0.68750000000000 0.34050822004815 30.974 > 73 76 P 0.11863587696407 0.93750000000000 0.34050822004815 30.974 > 73 77 P 0.11863587696407 0.18750000000000 0.84050822004815 30.974 > 73 78 P 0.11863587696407 0.43750000000000 0.84050822004815 30.974 > 73 79 P 0.11863587696407 0.68750000000000 0.84050822004815 30.974 > 73 80 P 0.11863587696407 0.93750000000000 0.84050822004815 30.974 > 73 81 P 0.61863587696407 0.18750000000000 0.40949177995185 30.974 > 81 82 P 0.61863587696407 0.43750000000000 0.40949177995185 30.974 > 81 83 P 0.61863587696407 0.68750000000000 0.40949177995185 30.974 > 81 84 P 0.61863587696407 0.93750000000000 0.40949177995185 30.974 > 81 85 P 0.61863587696407 0.18750000000000 0.90949177995185 30.974 > 81 86 P 0.61863587696407 0.43750000000000 0.90949177995185 30.974 > 81 87 P 0.61863587696407 0.68750000000000 0.90949177995185 30.974 > 81 88 P 0.61863587696407 0.93750000000000 0.90949177995185 30.974 > 81 89 P 0.38136412303593 0.06250000000000 0.09050822004815 30.974 > 89 90 P 0.38136412303593 0.31250000000000 0.09050822004815 30.974 > 89 91 P 0.38136412303593 0.56250000000000 0.09050822004815 30.974 > 89 92 P 0.38136412303593 0.81250000000000 0.09050822004815 30.974 > 89 93 P 0.38136412303593 0.06250000000000 0.59050822004815 30.974 > 89 94 P 0.38136412303593 0.31250000000000 0.59050822004815 30.974 > 89 95 P 0.38136412303593 0.56250000000000 0.59050822004815 30.974 > 89 96 P 0.38136412303593 0.81250000000000 0.59050822004815 30.974 > 89 97 Tc 0.15070321343348 0.06250000000000 0.17525099204418 98.000 > 97 98 Tc 0.15070321343348 0.31250000000000 0.17525099204418 98.000 > 97 99 Tc 0.15070321343348 0.56250000000000 0.17525099204418 98.000 > 97 100 Tc 0.15070321343348 0.81250000000000 0.17525099204418 98.000 > 97 101 Tc 0.15070321343348 0.06250000000000 0.67525099204418 98.000 > 97 102 Tc 0.15070321343348 0.31250000000000 0.67525099204418 98.000 > 97 103 Tc 0.15070321343348 0.56250000000000 0.67525099204418 98.000 > 97 104 Tc 0.15070321343348 0.81250000000000 0.67525099204418 98.000 > 97 105 Tc 0.84929678656652 0.18750000000000 0.32474900795582 98.000 > 105 106 Tc 0.84929678656652 0.43750000000000 0.32474900795582 98.000 > 105 107 Tc 0.84929678656652 0.68750000000000 0.32474900795582 98.000 > 105 108 Tc 0.84929678656652 0.93750000000000 0.32474900795582 98.000 > 105 109 Tc 0.84929678656652 0.18750000000000 0.82474900795582 98.000 > 105 110 Tc 0.84929678656652 0.43750000000000 0.82474900795582 98.000 > 105 111 Tc 0.84929678656652 0.68750000000000 0.82474900795582 98.000 > 105 112 Tc 0.84929678656652 0.93750000000000 0.82474900795582 98.000 > 105 113 Tc 0.34929678656653 0.18750000000000 0.42525099204418 98.000 > 113 114 Tc 0.34929678656653 0.43750000000000 0.42525099204418 98.000 > 113 115 Tc 0.34929678656653 0.68750000000000 0.42525099204418 98.000 > 113 116 Tc 0.34929678656653 0.93750000000000 0.42525099204418 98.000 > 113 117 Tc 0.34929678656653 0.18750000000000 0.92525099204418 98.000 > 113 118 Tc 0.34929678656653 0.43750000000000 0.92525099204418 98.000 > 113 119 Tc 0.34929678656653 0.68750000000000 0.92525099204418 98.000 > 113 120 Tc 0.34929678656653 0.93750000000000 0.92525099204418 98.000 > 113 121 Tc 0.65070321343348 0.06250000000000 0.07474900795582 98.000 > 121 122 Tc 0.65070321343348 0.31250000000000 0.07474900795582 98.000 > 121 123 Tc 0.65070321343348 0.56250000000000 0.07474900795582 98.000 > 121 124 Tc 0.65070321343348 0.81250000000000 0.07474900795582 98.000 > 121 125 Tc 0.65070321343348 0.06250000000000 0.57474900795582 98.000 > 121 126 Tc 0.65070321343348 0.31250000000000 0.57474900795582 98.000 > 121 127 Tc 0.65070321343348 0.56250000000000 0.57474900795582 98.000 > 121 128 Tc 0.65070321343348 0.81250000000000 0.57474900795582 98.000 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.3080023 0.0000000 0.0000000 0.0000000 19.0176614 0.0000000 0.0000000 0.0000000 21.4243835 -------------------------- Born effective charges -------------------------- 1 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 2 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 3 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 4 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 5 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 6 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 7 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 8 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 9 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 10 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 11 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 12 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 13 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 14 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 15 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 16 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 ---------------------------------------------------------------------------- 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[ 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] [ 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000036 (yzy) -0.00000036 (yzy) -0.00000036 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (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 06:43:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:58]------------------------- 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 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.072199120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.126480360000000 Atomic positions (fractional): 1 P 0.29234026492851 0.25000000000000 0.52485154099036 30.974 2 P 0.70765973507150 0.75000000000000 0.47514845900964 30.974 3 P 0.20765973507149 0.75000000000000 0.02485154099036 30.974 4 P 0.79234026492850 0.25000000000000 0.97514845900964 30.974 5 P 0.51338262490905 0.25000000000000 0.35189633513558 30.974 6 P 0.48661737509095 0.75000000000000 0.64810366486442 30.974 7 P 0.98661737509095 0.75000000000000 0.85189633513558 30.974 8 P 0.01338262490905 0.25000000000000 0.14810366486442 30.974 9 P 0.88136412303593 0.25000000000000 0.31898355990370 30.974 10 P 0.11863587696407 0.75000000000000 0.68101644009630 30.974 11 P 0.61863587696407 0.75000000000000 0.81898355990370 30.974 12 P 0.38136412303593 0.25000000000000 0.18101644009630 30.974 13 Tc 0.15070321343348 0.25000000000000 0.35050198408836 98.000 14 Tc 0.84929678656652 0.75000000000000 0.64949801591164 98.000 15 Tc 0.34929678656653 0.75000000000000 0.85050198408836 98.000 16 Tc 0.65070321343348 0.25000000000000 0.14949801591164 98.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.303298859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.288796480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.252960720000001 Atomic positions (fractional): 1 P 0.29234026492851 0.06250000000000 0.26242577049518 30.974 > 1 2 P 0.29234026492851 0.31250000000000 0.26242577049518 30.974 > 1 3 P 0.29234026492851 0.56250000000000 0.26242577049518 30.974 > 1 4 P 0.29234026492851 0.81250000000000 0.26242577049518 30.974 > 1 5 P 0.29234026492851 0.06250000000000 0.76242577049518 30.974 > 1 6 P 0.29234026492851 0.31250000000000 0.76242577049518 30.974 > 1 7 P 0.29234026492851 0.56250000000000 0.76242577049518 30.974 > 1 8 P 0.29234026492851 0.81250000000000 0.76242577049518 30.974 > 1 9 P 0.70765973507150 0.18750000000000 0.23757422950482 30.974 > 9 10 P 0.70765973507150 0.43750000000000 0.23757422950482 30.974 > 9 11 P 0.70765973507150 0.68750000000000 0.23757422950482 30.974 > 9 12 P 0.70765973507150 0.93750000000000 0.23757422950482 30.974 > 9 13 P 0.70765973507150 0.18750000000000 0.73757422950482 30.974 > 9 14 P 0.70765973507150 0.43750000000000 0.73757422950482 30.974 > 9 15 P 0.70765973507150 0.68750000000000 0.73757422950482 30.974 > 9 16 P 0.70765973507150 0.93750000000000 0.73757422950482 30.974 > 9 17 P 0.20765973507149 0.18750000000000 0.01242577049518 30.974 > 17 18 P 0.20765973507149 0.43750000000000 0.01242577049518 30.974 > 17 19 P 0.20765973507149 0.68750000000000 0.01242577049518 30.974 > 17 20 P 0.20765973507149 0.93750000000000 0.01242577049518 30.974 > 17 21 P 0.20765973507149 0.18750000000000 0.51242577049518 30.974 > 17 22 P 0.20765973507149 0.43750000000000 0.51242577049518 30.974 > 17 23 P 0.20765973507149 0.68750000000000 0.51242577049518 30.974 > 17 24 P 0.20765973507149 0.93750000000000 0.51242577049518 30.974 > 17 25 P 0.79234026492850 0.06250000000000 0.48757422950482 30.974 > 25 26 P 0.79234026492850 0.31250000000000 0.48757422950482 30.974 > 25 27 P 0.79234026492850 0.56250000000000 0.48757422950482 30.974 > 25 28 P 0.79234026492850 0.81250000000000 0.48757422950482 30.974 > 25 29 P 0.79234026492850 0.06250000000000 0.98757422950482 30.974 > 25 30 P 0.79234026492850 0.31250000000000 0.98757422950482 30.974 > 25 31 P 0.79234026492850 0.56250000000000 0.98757422950482 30.974 > 25 32 P 0.79234026492850 0.81250000000000 0.98757422950482 30.974 > 25 33 P 0.51338262490905 0.06250000000000 0.17594816756779 30.974 > 33 34 P 0.51338262490905 0.31250000000000 0.17594816756779 30.974 > 33 35 P 0.51338262490905 0.56250000000000 0.17594816756779 30.974 > 33 36 P 0.51338262490905 0.81250000000000 0.17594816756779 30.974 > 33 37 P 0.51338262490905 0.06250000000000 0.67594816756779 30.974 > 33 38 P 0.51338262490905 0.31250000000000 0.67594816756779 30.974 > 33 39 P 0.51338262490905 0.56250000000000 0.67594816756779 30.974 > 33 40 P 0.51338262490905 0.81250000000000 0.67594816756779 30.974 > 33 41 P 0.48661737509095 0.18750000000000 0.32405183243221 30.974 > 41 42 P 0.48661737509095 0.43750000000000 0.32405183243221 30.974 > 41 43 P 0.48661737509095 0.68750000000000 0.32405183243221 30.974 > 41 44 P 0.48661737509095 0.93750000000000 0.32405183243221 30.974 > 41 45 P 0.48661737509095 0.18750000000000 0.82405183243221 30.974 > 41 46 P 0.48661737509095 0.43750000000000 0.82405183243221 30.974 > 41 47 P 0.48661737509095 0.68750000000000 0.82405183243221 30.974 > 41 48 P 0.48661737509095 0.93750000000000 0.82405183243221 30.974 > 41 49 P 0.98661737509095 0.18750000000000 0.42594816756779 30.974 > 49 50 P 0.98661737509095 0.43750000000000 0.42594816756779 30.974 > 49 51 P 0.98661737509095 0.68750000000000 0.42594816756779 30.974 > 49 52 P 0.98661737509095 0.93750000000000 0.42594816756779 30.974 > 49 53 P 0.98661737509095 0.18750000000000 0.92594816756779 30.974 > 49 54 P 0.98661737509095 0.43750000000000 0.92594816756779 30.974 > 49 55 P 0.98661737509095 0.68750000000000 0.92594816756779 30.974 > 49 56 P 0.98661737509095 0.93750000000000 0.92594816756779 30.974 > 49 57 P 0.01338262490905 0.06250000000000 0.07405183243221 30.974 > 57 58 P 0.01338262490905 0.31250000000000 0.07405183243221 30.974 > 57 59 P 0.01338262490905 0.56250000000000 0.07405183243221 30.974 > 57 60 P 0.01338262490905 0.81250000000000 0.07405183243221 30.974 > 57 61 P 0.01338262490905 0.06250000000000 0.57405183243221 30.974 > 57 62 P 0.01338262490905 0.31250000000000 0.57405183243221 30.974 > 57 63 P 0.01338262490905 0.56250000000000 0.57405183243221 30.974 > 57 64 P 0.01338262490905 0.81250000000000 0.57405183243221 30.974 > 57 65 P 0.88136412303593 0.06250000000000 0.15949177995185 30.974 > 65 66 P 0.88136412303593 0.31250000000000 0.15949177995185 30.974 > 65 67 P 0.88136412303593 0.56250000000000 0.15949177995185 30.974 > 65 68 P 0.88136412303593 0.81250000000000 0.15949177995185 30.974 > 65 69 P 0.88136412303593 0.06250000000000 0.65949177995185 30.974 > 65 70 P 0.88136412303593 0.31250000000000 0.65949177995185 30.974 > 65 71 P 0.88136412303593 0.56250000000000 0.65949177995185 30.974 > 65 72 P 0.88136412303593 0.81250000000000 0.65949177995185 30.974 > 65 73 P 0.11863587696407 0.18750000000000 0.34050822004815 30.974 > 73 74 P 0.11863587696407 0.43750000000000 0.34050822004815 30.974 > 73 75 P 0.11863587696407 0.68750000000000 0.34050822004815 30.974 > 73 76 P 0.11863587696407 0.93750000000000 0.34050822004815 30.974 > 73 77 P 0.11863587696407 0.18750000000000 0.84050822004815 30.974 > 73 78 P 0.11863587696407 0.43750000000000 0.84050822004815 30.974 > 73 79 P 0.11863587696407 0.68750000000000 0.84050822004815 30.974 > 73 80 P 0.11863587696407 0.93750000000000 0.84050822004815 30.974 > 73 81 P 0.61863587696407 0.18750000000000 0.40949177995185 30.974 > 81 82 P 0.61863587696407 0.43750000000000 0.40949177995185 30.974 > 81 83 P 0.61863587696407 0.68750000000000 0.40949177995185 30.974 > 81 84 P 0.61863587696407 0.93750000000000 0.40949177995185 30.974 > 81 85 P 0.61863587696407 0.18750000000000 0.90949177995185 30.974 > 81 86 P 0.61863587696407 0.43750000000000 0.90949177995185 30.974 > 81 87 P 0.61863587696407 0.68750000000000 0.90949177995185 30.974 > 81 88 P 0.61863587696407 0.93750000000000 0.90949177995185 30.974 > 81 89 P 0.38136412303593 0.06250000000000 0.09050822004815 30.974 > 89 90 P 0.38136412303593 0.31250000000000 0.09050822004815 30.974 > 89 91 P 0.38136412303593 0.56250000000000 0.09050822004815 30.974 > 89 92 P 0.38136412303593 0.81250000000000 0.09050822004815 30.974 > 89 93 P 0.38136412303593 0.06250000000000 0.59050822004815 30.974 > 89 94 P 0.38136412303593 0.31250000000000 0.59050822004815 30.974 > 89 95 P 0.38136412303593 0.56250000000000 0.59050822004815 30.974 > 89 96 P 0.38136412303593 0.81250000000000 0.59050822004815 30.974 > 89 97 Tc 0.15070321343348 0.06250000000000 0.17525099204418 98.000 > 97 98 Tc 0.15070321343348 0.31250000000000 0.17525099204418 98.000 > 97 99 Tc 0.15070321343348 0.56250000000000 0.17525099204418 98.000 > 97 100 Tc 0.15070321343348 0.81250000000000 0.17525099204418 98.000 > 97 101 Tc 0.15070321343348 0.06250000000000 0.67525099204418 98.000 > 97 102 Tc 0.15070321343348 0.31250000000000 0.67525099204418 98.000 > 97 103 Tc 0.15070321343348 0.56250000000000 0.67525099204418 98.000 > 97 104 Tc 0.15070321343348 0.81250000000000 0.67525099204418 98.000 > 97 105 Tc 0.84929678656652 0.18750000000000 0.32474900795582 98.000 > 105 106 Tc 0.84929678656652 0.43750000000000 0.32474900795582 98.000 > 105 107 Tc 0.84929678656652 0.68750000000000 0.32474900795582 98.000 > 105 108 Tc 0.84929678656652 0.93750000000000 0.32474900795582 98.000 > 105 109 Tc 0.84929678656652 0.18750000000000 0.82474900795582 98.000 > 105 110 Tc 0.84929678656652 0.43750000000000 0.82474900795582 98.000 > 105 111 Tc 0.84929678656652 0.68750000000000 0.82474900795582 98.000 > 105 112 Tc 0.84929678656652 0.93750000000000 0.82474900795582 98.000 > 105 113 Tc 0.34929678656653 0.18750000000000 0.42525099204418 98.000 > 113 114 Tc 0.34929678656653 0.43750000000000 0.42525099204418 98.000 > 113 115 Tc 0.34929678656653 0.68750000000000 0.42525099204418 98.000 > 113 116 Tc 0.34929678656653 0.93750000000000 0.42525099204418 98.000 > 113 117 Tc 0.34929678656653 0.18750000000000 0.92525099204418 98.000 > 113 118 Tc 0.34929678656653 0.43750000000000 0.92525099204418 98.000 > 113 119 Tc 0.34929678656653 0.68750000000000 0.92525099204418 98.000 > 113 120 Tc 0.34929678656653 0.93750000000000 0.92525099204418 98.000 > 113 121 Tc 0.65070321343348 0.06250000000000 0.07474900795582 98.000 > 121 122 Tc 0.65070321343348 0.31250000000000 0.07474900795582 98.000 > 121 123 Tc 0.65070321343348 0.56250000000000 0.07474900795582 98.000 > 121 124 Tc 0.65070321343348 0.81250000000000 0.07474900795582 98.000 > 121 125 Tc 0.65070321343348 0.06250000000000 0.57474900795582 98.000 > 121 126 Tc 0.65070321343348 0.31250000000000 0.57474900795582 98.000 > 121 127 Tc 0.65070321343348 0.56250000000000 0.57474900795582 98.000 > 121 128 Tc 0.65070321343348 0.81250000000000 0.57474900795582 98.000 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 26.3080023 0.0000000 0.0000000 0.0000000 19.0176614 0.0000000 0.0000000 0.0000000 21.4243835 -------------------------- Born effective charges -------------------------- 1 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 2 P 2.3490063 0.0000000 0.1284040 0.0000000 3.7088432 0.0000000 0.9827149 0.0000000 3.5033597 3 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 4 P 2.3490063 0.0000000 -0.1284040 0.0000000 3.7088432 0.0000000 -0.9827149 0.0000000 3.5033597 5 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 6 P 1.5523165 0.0000000 -0.5975295 0.0000000 0.7561530 0.0000000 -0.8794238 0.0000000 1.2535527 7 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 8 P 1.5523165 0.0000000 0.5975295 0.0000000 0.7561530 0.0000000 0.8794238 0.0000000 1.2535527 9 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 10 P 2.2446845 0.0000000 -1.0335417 0.0000000 3.2553730 0.0000000 -0.5693943 0.0000000 2.6611600 11 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 12 P 2.2446845 0.0000000 1.0335417 0.0000000 3.2553730 0.0000000 0.5693943 0.0000000 2.6611600 13 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 14 Tc -6.1460073 0.0000000 1.2131335 0.0000000 -7.7203692 0.0000000 0.0505063 0.0000000 -7.4180724 15 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 16 Tc -6.1460073 0.0000000 -1.2131335 0.0000000 -7.7203692 0.0000000 -0.0505063 0.0000000 -7.4180724 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000036 (yzy) -0.00000036 (yzy) -0.00000036 (yyz) 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 ... [ 3 16 10 ] 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: 0.67, Number of G-points: 275, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------