element(s): ['Ce', 'H'] AFLOW prototype label: A2B5_tI28_109_2a_ac Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5114', '2.0353449', '0.99791977', '0.49032025', '0.24199866', '0.25041765', '0.26868063', '0.11894033'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'H', 'H'] representative atom coordinates = [[0. 0. 0.99791977] [0. 0. 0.49032025] [0. 0. 0.24199866] [0.25041765 0.26868063 0.11894033]] spacegroup = 109 cell = [[5.5114, 0, 0], [0, 5.5114, 0], [0, 0, 11.2176]] ========================================= Step Time Energy fmax BFGS: 0 13:25:49 -31.786393 2.2305 BFGS: 1 13:25:49 -32.388329 1.4439 BFGS: 2 13:25:49 -32.518508 1.8988 BFGS: 3 13:25:49 -32.785689 2.3614 BFGS: 4 13:25:49 -33.394756 3.2823 BFGS: 5 13:25:49 -33.840569 3.9455 BFGS: 6 13:25:49 -34.401253 6.3235 BFGS: 7 13:25:49 -35.007243 7.7942 BFGS: 8 13:25:49 -35.545607 7.2736 BFGS: 9 13:25:49 -35.956055 5.7346 BFGS: 10 13:25:49 -36.395728 5.9593 BFGS: 11 13:25:49 -37.060532 6.2549 BFGS: 12 13:25:49 -37.665965 5.4425 BFGS: 13 13:25:49 -37.953217 5.4486 BFGS: 14 13:25:49 -38.005164 5.2319 BFGS: 15 13:25:49 -38.184184 4.4279 BFGS: 16 13:25:49 -38.473091 3.3573 BFGS: 17 13:25:49 -38.768636 2.3452 BFGS: 18 13:25:49 -38.968549 1.8896 BFGS: 19 13:25:49 -39.235901 1.4857 BFGS: 20 13:25:50 -39.457078 1.0784 BFGS: 21 13:25:50 -39.487363 0.9157 BFGS: 22 13:25:50 -39.596146 0.9016 BFGS: 23 13:25:50 -39.655501 0.8662 BFGS: 24 13:25:50 -39.819535 0.6948 BFGS: 25 13:25:50 -39.885404 0.4667 BFGS: 26 13:25:50 -39.894744 0.3746 BFGS: 27 13:25:50 -39.900401 0.3441 BFGS: 28 13:25:50 -39.912571 0.3700 BFGS: 29 13:25:50 -39.934098 0.3724 BFGS: 30 13:25:50 -39.961984 0.3558 BFGS: 31 13:25:50 -39.984076 0.2943 BFGS: 32 13:25:50 -40.008875 0.2271 BFGS: 33 13:25:50 -40.031955 0.4202 BFGS: 34 13:25:50 -40.049068 0.5779 BFGS: 35 13:25:51 -40.071678 0.6248 BFGS: 36 13:25:51 -40.083478 0.5077 BFGS: 37 13:25:51 -40.090325 0.3706 BFGS: 38 13:25:51 -40.097057 0.2430 BFGS: 39 13:25:51 -40.105464 0.2208 BFGS: 40 13:25:51 -40.111518 0.1632 BFGS: 41 13:25:51 -40.107146 0.2325 BFGS: 42 13:25:51 -40.114235 0.1119 BFGS: 43 13:25:52 -40.114911 0.0803 BFGS: 44 13:25:52 -40.115267 0.0671 BFGS: 45 13:25:52 -40.115353 0.0742 BFGS: 46 13:25:53 -40.115620 0.0739 BFGS: 47 13:25:54 -40.117623 0.0515 BFGS: 48 13:25:54 -40.118822 0.0695 BFGS: 49 13:25:54 -40.120179 0.0386 BFGS: 50 13:25:55 -40.120898 0.0287 BFGS: 51 13:25:55 -40.121144 0.0269 BFGS: 52 13:25:56 -40.121300 0.0291 BFGS: 53 13:25:56 -40.121534 0.0397 BFGS: 54 13:25:56 -40.122085 0.0372 BFGS: 55 13:25:57 -40.124645 0.0490 BFGS: 56 13:25:57 -40.126759 0.0612 BFGS: 57 13:25:57 -40.128634 0.0485 BFGS: 58 13:25:57 -40.130356 0.0580 BFGS: 59 13:25:58 -40.131872 0.0944 BFGS: 60 13:25:58 -40.133045 0.0630 BFGS: 61 13:25:58 -40.134053 0.0511 BFGS: 62 13:25:58 -40.134405 0.0345 BFGS: 63 13:25:59 -40.134631 0.0187 BFGS: 64 13:25:59 -40.134817 0.0101 BFGS: 65 13:25:59 -40.134953 0.0077 BFGS: 66 13:25:59 -40.135066 0.0064 BFGS: 67 13:26:00 -40.135106 0.0028 BFGS: 68 13:26:00 -40.135113 0.0003 BFGS: 69 13:26:00 -40.135113 0.0001 BFGS: 70 13:26:00 -40.135113 0.0000 BFGS: 71 13:26:01 -40.135113 0.0000 BFGS: 72 13:26:01 -40.135113 0.0000 BFGS: 73 13:26:01 -40.135113 0.0000 BFGS: 74 13:26:01 -40.135113 0.0000 Minimization converged after 74 steps. Maximum force component: 1.027218245458625e-08 eV/Angstrom Maximum stress component: 1.6599333710461175e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[2.80987557e-32 2.62068289e-32 2.19806000e-03] [5.00000000e-01 5.00000000e-01 5.02198060e-01] [0.00000000e+00 5.00000000e-01 2.52198060e-01] [5.00000000e-01 0.00000000e+00 7.52198060e-01] [0.00000000e+00 1.17094342e-32 4.80405946e-01] [5.00000000e-01 5.00000000e-01 9.80405946e-01] [0.00000000e+00 5.00000000e-01 7.30405946e-01] [5.00000000e-01 1.10124441e-32 2.30405946e-01] [0.00000000e+00 1.22670263e-32 2.56566905e-01] [5.00000000e-01 5.00000000e-01 7.56566905e-01] [0.00000000e+00 5.00000000e-01 5.06566905e-01] [5.00000000e-01 4.18194078e-33 6.56690501e-03] [2.86817105e-01 2.72312908e-01 1.16707272e-01] [2.13182895e-01 2.27687092e-01 6.16707272e-01] [7.27687092e-01 7.86817105e-01 3.66707272e-01] [7.72312908e-01 7.13182895e-01 8.66707272e-01] [2.86817105e-01 7.27687092e-01 1.16707272e-01] [2.13182895e-01 7.72312908e-01 6.16707272e-01] [7.27687092e-01 2.13182895e-01 3.66707272e-01] [7.72312908e-01 2.86817105e-01 8.66707272e-01] [7.86817105e-01 7.72312908e-01 6.16707272e-01] [7.13182895e-01 7.27687092e-01 1.16707272e-01] [2.27687092e-01 2.86817105e-01 8.66707272e-01] [2.72312908e-01 2.13182895e-01 3.66707272e-01] [7.86817105e-01 2.27687092e-01 6.16707272e-01] [7.13182895e-01 2.72312908e-01 1.16707272e-01] [2.27687092e-01 7.13182895e-01 8.66707272e-01] [2.72312908e-01 7.86817105e-01 3.66707272e-01]] cellpar = Cell([[5.5264195617012835, -4.9492362414556523e-36, 5.642447884886832e-37], [1.351636590567023e-35, 5.5264195617012835, 5.149253027240491e-18], [-7.639608196440751e-36, 1.0573115957351438e-17, 10.818420192400794]]) forces = [[ 7.25387329e-45 -1.00392640e-26 -1.02721825e-08] [-1.70295951e-32 -1.00389915e-26 -1.02721825e-08] [ 7.25387329e-45 -1.00392640e-26 -1.02721825e-08] [ 7.25387329e-45 -1.00388553e-26 -1.02721825e-08] [ 4.88423148e-45 -6.75957506e-27 -6.91654168e-09] [ 4.88423148e-45 -6.75971129e-27 -6.91654168e-09] [-2.72473521e-31 -6.75916635e-27 -6.91654168e-09] [-1.19207165e-31 -6.75957506e-27 -6.91654168e-09] [-1.70295951e-32 7.62173513e-27 7.79856511e-09] [ 1.70295951e-32 7.62173513e-27 7.79856511e-09] [-5.50708707e-45 7.62171810e-27 7.79856511e-09] [-1.70295951e-32 7.62170320e-27 7.79856511e-09] [ 4.05030732e-10 5.25998969e-10 2.34753942e-09] [-4.05030732e-10 -5.25998969e-10 2.34753942e-09] [-5.25998969e-10 4.05030732e-10 2.34753942e-09] [ 5.25998969e-10 -4.05030732e-10 2.34753942e-09] [ 4.05030732e-10 -5.25998969e-10 2.34753942e-09] [-4.05030732e-10 5.25998969e-10 2.34753942e-09] [-5.25998969e-10 -4.05030732e-10 2.34753942e-09] [ 5.25998969e-10 4.05030732e-10 2.34753942e-09] [ 4.05030732e-10 5.25998969e-10 2.34753942e-09] [-4.05030732e-10 -5.25998969e-10 2.34753942e-09] [-5.25998969e-10 4.05030732e-10 2.34753942e-09] [ 5.25998969e-10 -4.05030732e-10 2.34753942e-09] [ 4.05030732e-10 -5.25998969e-10 2.34753942e-09] [-4.05030732e-10 5.25998969e-10 2.34753942e-09] [-5.25998969e-10 -4.05030732e-10 2.34753942e-09] [ 5.25998969e-10 4.05030732e-10 2.34753942e-09]] stress = [1.65993337e-11 1.65993337e-11 1.45587395e-12 4.11019456e-27 7.78212569e-48 7.53475372e-63] energy per atom = -1.4333966331774193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0