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 16:36:09 -14.629153 9.536404 BFGS: 1 16:36:09 -16.069188 2.006441 BFGS: 2 16:36:10 -16.322547 2.547004 BFGS: 3 16:36:10 -14.398243 9.732843 BFGS: 4 16:36:10 -16.555279 1.112981 BFGS: 5 16:36:10 -16.603010 0.544714 BFGS: 6 16:36:11 -16.604407 1.268854 BFGS: 7 16:36:11 -16.627226 0.622732 BFGS: 8 16:36:11 -16.647810 0.494443 BFGS: 9 16:36:11 -16.695384 0.583343 BFGS: 10 16:36:11 -16.739844 0.832108 BFGS: 11 16:36:12 -16.783489 0.975746 BFGS: 12 16:36:12 -16.826596 1.058400 BFGS: 13 16:36:12 -16.869077 1.101630 BFGS: 14 16:36:12 -16.910769 1.117689 BFGS: 15 16:36:12 -16.951507 1.113912 BFGS: 16 16:36:12 -16.991140 1.094775 BFGS: 17 16:36:12 -17.029540 1.063310 BFGS: 18 16:36:12 -17.066595 1.021974 BFGS: 19 16:36:13 -17.102221 0.972986 BFGS: 20 16:36:13 -17.136362 0.918349 BFGS: 21 16:36:13 -17.168991 0.859810 BFGS: 22 16:36:13 -17.200103 0.798832 BFGS: 23 16:36:13 -17.229719 0.736594 BFGS: 24 16:36:13 -17.257869 0.674024 BFGS: 25 16:36:13 -17.284597 0.611835 BFGS: 26 16:36:13 -17.309954 0.550570 BFGS: 27 16:36:13 -17.333991 0.490633 BFGS: 28 16:36:13 -17.356765 0.432326 BFGS: 29 16:36:13 -17.378331 0.375872 BFGS: 30 16:36:14 -17.398742 0.321437 BFGS: 31 16:36:14 -17.418053 0.269147 BFGS: 32 16:36:14 -17.436314 0.219106 BFGS: 33 16:36:14 -17.453576 0.171414 BFGS: 34 16:36:14 -17.469885 0.128352 BFGS: 35 16:36:14 -17.485287 0.123140 BFGS: 36 16:36:14 -17.499825 0.118845 BFGS: 37 16:36:15 -17.513541 0.118793 BFGS: 38 16:36:15 -17.526474 0.118496 BFGS: 39 16:36:15 -17.538661 0.117955 BFGS: 40 16:36:15 -17.550139 0.122047 BFGS: 41 16:36:15 -17.560941 0.151260 BFGS: 42 16:36:15 -17.571100 0.178032 BFGS: 43 16:36:16 -17.580647 0.202370 BFGS: 44 16:36:16 -17.589610 0.224281 BFGS: 45 16:36:16 -17.598017 0.243775 BFGS: 46 16:36:16 -17.605895 0.260867 BFGS: 47 16:36:16 -17.613268 0.275572 BFGS: 48 16:36:16 -17.620161 0.287910 BFGS: 49 16:36:17 -17.626594 0.297905 BFGS: 50 16:36:17 -17.632590 0.305585 BFGS: 51 16:36:17 -17.638168 0.310982 BFGS: 52 16:36:17 -17.643347 0.314133 BFGS: 53 16:36:18 -17.648145 0.315080 BFGS: 54 16:36:18 -17.652578 0.313869 BFGS: 55 16:36:18 -17.656661 0.310552 BFGS: 56 16:36:18 -17.660410 0.305183 BFGS: 57 16:36:18 -17.663839 0.297822 BFGS: 58 16:36:18 -17.666960 0.288532 BFGS: 59 16:36:19 -17.669787 0.277375 BFGS: 60 16:36:19 -17.672330 0.264417 BFGS: 61 16:36:19 -17.674601 0.249718 BFGS: 62 16:36:19 -17.676610 0.233335 BFGS: 63 16:36:19 -17.678368 0.215312 BFGS: 64 16:36:20 -17.679884 0.195677 BFGS: 65 16:36:20 -17.681168 0.174428 BFGS: 66 16:36:20 -17.682228 0.151512 BFGS: 67 16:36:20 -17.683074 0.126796 BFGS: 68 16:36:20 -17.683714 0.099990 BFGS: 69 16:36:20 -17.684156 0.070472 BFGS: 70 16:36:21 -17.684411 0.036699 BFGS: 71 16:36:21 -17.684489 0.011095 BFGS: 72 16:36:21 -17.684518 0.022464 BFGS: 73 16:36:21 -17.684616 0.060997 BFGS: 74 16:36:21 -17.684807 0.113418 BFGS: 75 16:36:21 -17.685307 0.202948 BFGS: 76 16:36:21 -17.686492 0.334021 BFGS: 77 16:36:21 -17.689353 0.518125 BFGS: 78 16:36:21 -17.692138 0.596062 BFGS: 79 16:36:21 -17.694557 0.622950 BFGS: 80 16:36:22 -17.696798 0.628069 BFGS: 81 16:36:22 -17.698905 0.619695 BFGS: 82 16:36:22 -17.700893 0.600809 BFGS: 83 16:36:22 -17.702769 0.572427 BFGS: 84 16:36:22 -17.704536 0.534464 BFGS: 85 16:36:22 -17.706194 0.485932 BFGS: 86 16:36:22 -17.707741 0.424729 BFGS: 87 16:36:22 -17.709168 0.346711 BFGS: 88 16:36:22 -17.710457 0.242109 BFGS: 89 16:36:22 -17.711507 0.070237 BFGS: 90 16:36:22 -17.711807 0.034572 BFGS: 91 16:36:23 -17.711985 0.026388 BFGS: 92 16:36:23 -17.712012 0.026434 BFGS: 93 16:36:23 -17.712054 0.026333 BFGS: 94 16:36:23 -17.712125 0.042683 BFGS: 95 16:36:23 -17.712253 0.079874 BFGS: 96 16:36:23 -17.712497 0.129109 BFGS: 97 16:36:23 -17.712950 0.184036 BFGS: 98 16:36:23 -17.713554 0.224368 BFGS: 99 16:36:23 -17.714326 0.254482 BFGS: 100 16:36:23 -17.715243 0.280087 BFGS: 101 16:36:23 -17.716279 0.301032 BFGS: 102 16:36:23 -17.717408 0.316824 BFGS: 103 16:36:24 -17.718609 0.328076 BFGS: 104 16:36:24 -17.719864 0.335190 BFGS: 105 16:36:24 -17.721154 0.338447 BFGS: 106 16:36:24 -17.722464 0.338060 BFGS: 107 16:36:24 -17.723777 0.334198 BFGS: 108 16:36:24 -17.725080 0.326992 BFGS: 109 16:36:24 -17.726358 0.316539 BFGS: 110 16:36:24 -17.727597 0.302902 BFGS: 111 16:36:24 -17.728782 0.286102 BFGS: 112 16:36:24 -17.729902 0.266118 BFGS: 113 16:36:24 -17.730943 0.242873 BFGS: 114 16:36:24 -17.731889 0.216221 BFGS: 115 16:36:24 -17.732728 0.185900 BFGS: 116 16:36:24 -17.733440 0.151438 BFGS: 117 16:36:24 -17.734005 0.111858 BFGS: 118 16:36:24 -17.734375 0.066992 BFGS: 119 16:36:24 -17.734510 0.026872 BFGS: 120 16:36:24 -17.734537 0.013904 BFGS: 121 16:36:24 -17.734556 0.005318 BFGS: 122 16:36:25 -17.734559 0.006796 BFGS: 123 16:36:25 -17.734560 0.006907 BFGS: 124 16:36:25 -17.734562 0.006941 BFGS: 125 16:36:25 -17.734568 0.006712 BFGS: 126 16:36:25 -17.734580 0.006447 BFGS: 127 16:36:25 -17.734611 0.015417 BFGS: 128 16:36:25 -17.734688 0.030910 BFGS: 129 16:36:25 -17.734861 0.055535 BFGS: 130 16:36:25 -17.735093 0.072572 BFGS: 131 16:36:25 -17.735365 0.078327 BFGS: 132 16:36:25 -17.735606 0.072031 BFGS: 133 16:36:25 -17.735812 0.058040 BFGS: 134 16:36:25 -17.735968 0.040124 BFGS: 135 16:36:25 -17.736064 0.020888 BFGS: 136 16:36:26 -17.736098 0.001836 BFGS: 137 16:36:26 -17.736099 0.000184 BFGS: 138 16:36:26 -17.736099 0.000240 BFGS: 139 16:36:26 -17.736099 0.000014 BFGS: 140 16:36:26 -17.736099 0.000042 BFGS: 141 16:36:26 -17.736099 0.000013 BFGS: 142 16:36:26 -17.736099 0.000001 BFGS: 143 16:36:26 -17.736099 0.000000 BFGS: 144 16:36:26 -17.736099 0.000000 BFGS: 145 16:36:26 -17.736099 0.000000 Minimization converged after 145 steps. Maximum force component: 1.7413581205954925e-09 eV/Angstrom Maximum stress component: 1.2201482217995955e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.62196308e-01 2.50000000e-01] [2.89752527e-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([[11.100793488711817, -1.080127130716648e-35, 0.0], [3.8608549183321595e-36, 4.922329291964159, 0.0], [0.0, 0.0, 7.639697077318974]]) forces = [[ 1.36584342e-45 1.74135812e-09 0.00000000e+00] [-1.36584342e-45 -1.74135812e-09 0.00000000e+00] [ 1.36584342e-45 1.74135812e-09 -2.94270427e-33] [-1.36584342e-45 -1.74135812e-09 2.94270427e-33] [ 6.32182665e-10 -8.48295315e-10 -2.94270427e-33] [-6.32182665e-10 8.48295315e-10 -5.88540855e-33] [-6.32182665e-10 -8.48295315e-10 5.88540855e-33] [ 6.32182665e-10 8.48295315e-10 -4.41405641e-33] [ 6.32182665e-10 -8.48295315e-10 -5.88540855e-33] [-6.32182665e-10 8.48295315e-10 -2.94270427e-33] [-6.32182665e-10 -8.48295315e-10 2.94270427e-33] [ 6.32182665e-10 8.48295315e-10 -1.47135214e-33]] stress = [ 1.22014822e-11 1.14299901e-11 -1.64710156e-12 0.00000000e+00 0.00000000e+00 -1.12788748e-34] energy per atom = -1.3693559160169324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0