element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:14:18 -14.629153 9.5364 BFGS: 1 15:14:18 -16.069188 2.0064 BFGS: 2 15:14:18 -16.322547 2.5470 BFGS: 3 15:14:18 -14.398243 9.7328 BFGS: 4 15:14:18 -16.555279 1.1130 BFGS: 5 15:14:18 -16.603010 0.5447 BFGS: 6 15:14:18 -16.604407 1.2689 BFGS: 7 15:14:18 -16.627226 0.6227 BFGS: 8 15:14:18 -16.647810 0.4944 BFGS: 9 15:14:18 -16.695384 0.5833 BFGS: 10 15:14:18 -16.739844 0.8321 BFGS: 11 15:14:18 -16.783489 0.9757 BFGS: 12 15:14:18 -16.826596 1.0584 BFGS: 13 15:14:18 -16.869077 1.1016 BFGS: 14 15:14:18 -16.910769 1.1177 BFGS: 15 15:14:18 -16.951507 1.1139 BFGS: 16 15:14:18 -16.991140 1.0948 BFGS: 17 15:14:18 -17.029540 1.0633 BFGS: 18 15:14:18 -17.066595 1.0220 BFGS: 19 15:14:18 -17.102221 0.9730 BFGS: 20 15:14:18 -17.136362 0.9183 BFGS: 21 15:14:18 -17.168991 0.8598 BFGS: 22 15:14:18 -17.200103 0.7988 BFGS: 23 15:14:18 -17.229719 0.7366 BFGS: 24 15:14:18 -17.257869 0.6740 BFGS: 25 15:14:18 -17.284597 0.6118 BFGS: 26 15:14:18 -17.309954 0.5506 BFGS: 27 15:14:18 -17.333991 0.4906 BFGS: 28 15:14:18 -17.356765 0.4323 BFGS: 29 15:14:18 -17.378331 0.3759 BFGS: 30 15:14:18 -17.398742 0.3214 BFGS: 31 15:14:18 -17.418053 0.2691 BFGS: 32 15:14:18 -17.436314 0.2191 BFGS: 33 15:14:18 -17.453576 0.1714 BFGS: 34 15:14:18 -17.469885 0.1284 BFGS: 35 15:14:18 -17.485287 0.1231 BFGS: 36 15:14:18 -17.499825 0.1188 BFGS: 37 15:14:18 -17.513541 0.1188 BFGS: 38 15:14:18 -17.526474 0.1185 BFGS: 39 15:14:18 -17.538661 0.1180 BFGS: 40 15:14:18 -17.550139 0.1220 BFGS: 41 15:14:18 -17.560941 0.1513 BFGS: 42 15:14:19 -17.571100 0.1780 BFGS: 43 15:14:19 -17.580647 0.2024 BFGS: 44 15:14:19 -17.589610 0.2243 BFGS: 45 15:14:19 -17.598017 0.2438 BFGS: 46 15:14:19 -17.605895 0.2609 BFGS: 47 15:14:19 -17.613268 0.2756 BFGS: 48 15:14:19 -17.620161 0.2879 BFGS: 49 15:14:19 -17.626594 0.2979 BFGS: 50 15:14:19 -17.632590 0.3056 BFGS: 51 15:14:19 -17.638168 0.3110 BFGS: 52 15:14:19 -17.643347 0.3141 BFGS: 53 15:14:19 -17.648145 0.3151 BFGS: 54 15:14:19 -17.652578 0.3139 BFGS: 55 15:14:19 -17.656661 0.3106 BFGS: 56 15:14:19 -17.660410 0.3052 BFGS: 57 15:14:19 -17.663839 0.2978 BFGS: 58 15:14:19 -17.666960 0.2885 BFGS: 59 15:14:19 -17.669787 0.2774 BFGS: 60 15:14:19 -17.672330 0.2644 BFGS: 61 15:14:19 -17.674601 0.2497 BFGS: 62 15:14:19 -17.676610 0.2333 BFGS: 63 15:14:19 -17.678368 0.2153 BFGS: 64 15:14:19 -17.679884 0.1957 BFGS: 65 15:14:19 -17.681168 0.1744 BFGS: 66 15:14:19 -17.682228 0.1515 BFGS: 67 15:14:19 -17.683074 0.1268 BFGS: 68 15:14:19 -17.683714 0.1000 BFGS: 69 15:14:19 -17.684156 0.0705 BFGS: 70 15:14:19 -17.684411 0.0367 BFGS: 71 15:14:19 -17.684489 0.0111 BFGS: 72 15:14:19 -17.684518 0.0225 BFGS: 73 15:14:19 -17.684616 0.0610 BFGS: 74 15:14:19 -17.684807 0.1134 BFGS: 75 15:14:19 -17.685307 0.2029 BFGS: 76 15:14:19 -17.686492 0.3340 BFGS: 77 15:14:19 -17.689353 0.5181 BFGS: 78 15:14:19 -17.692138 0.5961 BFGS: 79 15:14:19 -17.694557 0.6229 BFGS: 80 15:14:19 -17.696798 0.6281 BFGS: 81 15:14:19 -17.698905 0.6197 BFGS: 82 15:14:19 -17.700893 0.6008 BFGS: 83 15:14:19 -17.702769 0.5724 BFGS: 84 15:14:19 -17.704536 0.5345 BFGS: 85 15:14:19 -17.706194 0.4859 BFGS: 86 15:14:19 -17.707741 0.4247 BFGS: 87 15:14:19 -17.709168 0.3467 BFGS: 88 15:14:19 -17.710457 0.2421 BFGS: 89 15:14:19 -17.711507 0.0702 BFGS: 90 15:14:19 -17.711807 0.0346 BFGS: 91 15:14:19 -17.711985 0.0264 BFGS: 92 15:14:19 -17.712012 0.0264 BFGS: 93 15:14:19 -17.712054 0.0263 BFGS: 94 15:14:19 -17.712125 0.0427 BFGS: 95 15:14:19 -17.712253 0.0799 BFGS: 96 15:14:19 -17.712497 0.1291 BFGS: 97 15:14:19 -17.712950 0.1840 BFGS: 98 15:14:19 -17.713554 0.2244 BFGS: 99 15:14:19 -17.714326 0.2545 BFGS: 100 15:14:19 -17.715243 0.2801 BFGS: 101 15:14:19 -17.716279 0.3010 BFGS: 102 15:14:19 -17.717408 0.3168 BFGS: 103 15:14:19 -17.718609 0.3281 BFGS: 104 15:14:19 -17.719864 0.3352 BFGS: 105 15:14:19 -17.721154 0.3384 BFGS: 106 15:14:19 -17.722464 0.3381 BFGS: 107 15:14:19 -17.723777 0.3342 BFGS: 108 15:14:19 -17.725080 0.3270 BFGS: 109 15:14:19 -17.726358 0.3165 BFGS: 110 15:14:19 -17.727597 0.3029 BFGS: 111 15:14:19 -17.728782 0.2861 BFGS: 112 15:14:19 -17.729902 0.2661 BFGS: 113 15:14:19 -17.730943 0.2429 BFGS: 114 15:14:19 -17.731889 0.2162 BFGS: 115 15:14:19 -17.732728 0.1859 BFGS: 116 15:14:19 -17.733440 0.1514 BFGS: 117 15:14:19 -17.734005 0.1119 BFGS: 118 15:14:19 -17.734375 0.0670 BFGS: 119 15:14:19 -17.734510 0.0269 BFGS: 120 15:14:19 -17.734537 0.0139 BFGS: 121 15:14:19 -17.734556 0.0053 BFGS: 122 15:14:19 -17.734559 0.0068 BFGS: 123 15:14:19 -17.734560 0.0069 BFGS: 124 15:14:19 -17.734562 0.0069 BFGS: 125 15:14:19 -17.734568 0.0067 BFGS: 126 15:14:19 -17.734580 0.0064 BFGS: 127 15:14:19 -17.734611 0.0154 BFGS: 128 15:14:19 -17.734688 0.0309 BFGS: 129 15:14:19 -17.734861 0.0555 BFGS: 130 15:14:19 -17.735093 0.0726 BFGS: 131 15:14:20 -17.735365 0.0783 BFGS: 132 15:14:20 -17.735606 0.0720 BFGS: 133 15:14:20 -17.735812 0.0580 BFGS: 134 15:14:20 -17.735968 0.0401 BFGS: 135 15:14:20 -17.736064 0.0209 BFGS: 136 15:14:20 -17.736098 0.0018 BFGS: 137 15:14:20 -17.736099 0.0002 BFGS: 138 15:14:20 -17.736099 0.0002 BFGS: 139 15:14:20 -17.736099 0.0000 BFGS: 140 15:14:20 -17.736099 0.0000 BFGS: 141 15:14:20 -17.736099 0.0000 BFGS: 142 15:14:20 -17.736099 0.0000 BFGS: 143 15:14:20 -17.736099 0.0000 BFGS: 144 15:14:20 -17.736099 0.0000 BFGS: 145 15:14:20 -17.736099 0.0000 Minimization converged after 145 steps. Maximum force component: 1.7411691722235743e-09 eV/Angstrom Maximum stress component: 1.2197710347645993e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.99624850e-35 6.62196308e-01 2.50000000e-01] [4.07762921e-35 3.37803692e-01 7.50000000e-01] [5.00000000e-01 1.62196308e-01 2.50000000e-01] [5.00000000e-01 8.37803692e-01 7.50000000e-01] [3.98206044e-01 3.04851945e-01 2.50000000e-01] [6.01793956e-01 6.95148055e-01 7.50000000e-01] [6.01793956e-01 3.04851945e-01 2.50000000e-01] [3.98206044e-01 6.95148055e-01 7.50000000e-01] [8.98206044e-01 8.04851945e-01 2.50000000e-01] [1.01793956e-01 1.95148055e-01 7.50000000e-01] [1.01793956e-01 8.04851945e-01 2.50000000e-01] [8.98206044e-01 1.95148055e-01 7.50000000e-01]] cellpar = Cell([[11.100793488711798, 1.6015252231940065e-36, 0.0], [-1.754345117253166e-36, 4.92232929196414, 0.0], [0.0, 0.0, 7.639697077318988]]) forces = [[-2.18924550e-30 1.74116917e-09 -1.17708171e-32] [ 2.18924550e-30 -1.74116917e-09 1.17708171e-32] [-2.18924550e-30 1.74116917e-09 -2.35416342e-32] [ 2.18924550e-30 -1.74116917e-09 2.35416342e-32] [ 6.32009691e-10 -8.48200553e-10 0.00000000e+00] [-6.32009691e-10 8.48200553e-10 0.00000000e+00] [-6.32009691e-10 -8.48200553e-10 -5.88540855e-33] [ 6.32009691e-10 8.48200553e-10 5.88540855e-33] [ 6.32009691e-10 -8.48200553e-10 -5.88540855e-33] [-6.32009691e-10 8.48200553e-10 5.88540855e-33] [-6.32009691e-10 -8.48200553e-10 -5.88540855e-33] [ 6.32009691e-10 8.48200553e-10 5.88540855e-33]] stress = [ 1.21977103e-11 1.14286488e-11 -1.64709404e-12 0.00000000e+00 0.00000000e+00 3.54644138e-48] energy per atom = -1.3693559160169357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0