element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 15:56:40 -46.174509 0.526338 BFGS: 1 15:56:40 -46.193550 0.333464 BFGS: 2 15:56:40 -46.208090 0.114744 BFGS: 3 15:56:40 -46.209167 0.083964 BFGS: 4 15:56:40 -46.210195 0.066135 BFGS: 5 15:56:40 -46.211233 0.074861 BFGS: 6 15:56:40 -46.213386 0.119476 BFGS: 7 15:56:40 -46.215343 0.106210 BFGS: 8 15:56:40 -46.216581 0.066628 BFGS: 9 15:56:40 -46.217147 0.043991 BFGS: 10 15:56:40 -46.217545 0.058266 BFGS: 11 15:56:40 -46.218095 0.083249 BFGS: 12 15:56:40 -46.218798 0.081568 BFGS: 13 15:56:41 -46.219517 0.050803 BFGS: 14 15:56:41 -46.220106 0.054814 BFGS: 15 15:56:41 -46.220589 0.059030 BFGS: 16 15:56:42 -46.221106 0.058632 BFGS: 17 15:56:42 -46.221809 0.063658 BFGS: 18 15:56:42 -46.222796 0.091470 BFGS: 19 15:56:43 -46.223872 0.096544 BFGS: 20 15:56:43 -46.224593 0.060989 BFGS: 21 15:56:44 -46.224928 0.037391 BFGS: 22 15:56:44 -46.225173 0.042816 BFGS: 23 15:56:45 -46.225575 0.053114 BFGS: 24 15:56:45 -46.226278 0.086761 BFGS: 25 15:56:45 -46.227305 0.101364 BFGS: 26 15:56:46 -46.228410 0.083032 BFGS: 27 15:56:46 -46.229423 0.072463 BFGS: 28 15:56:46 -46.230688 0.084152 BFGS: 29 15:56:47 -46.232662 0.140450 BFGS: 30 15:56:47 -46.235218 0.168649 BFGS: 31 15:56:47 -46.237583 0.120992 BFGS: 32 15:56:48 -46.238800 0.067205 BFGS: 33 15:56:48 -46.239467 0.054877 BFGS: 34 15:56:49 -46.240355 0.068286 BFGS: 35 15:56:49 -46.241559 0.079614 BFGS: 36 15:56:50 -46.243119 0.091350 BFGS: 37 15:56:50 -46.244498 0.050575 BFGS: 38 15:56:50 -46.245261 0.091481 BFGS: 39 15:56:50 -46.245878 0.026325 BFGS: 40 15:56:50 -46.246113 0.027546 BFGS: 41 15:56:51 -46.246182 0.021885 BFGS: 42 15:56:52 -46.246290 0.016407 BFGS: 43 15:56:52 -46.246391 0.017597 BFGS: 44 15:56:52 -46.246496 0.020509 BFGS: 45 15:56:53 -46.246557 0.021770 BFGS: 46 15:56:53 -46.246601 0.018548 BFGS: 47 15:56:54 -46.246657 0.013955 BFGS: 48 15:56:54 -46.246739 0.015678 BFGS: 49 15:56:54 -46.246812 0.012994 BFGS: 50 15:56:55 -46.246848 0.011274 BFGS: 51 15:56:55 -46.246855 0.010869 BFGS: 52 15:56:56 -46.246878 0.011048 BFGS: 53 15:56:56 -46.246954 0.018158 BFGS: 54 15:56:57 -46.247012 0.017577 BFGS: 55 15:56:57 -46.247437 0.023564 BFGS: 56 15:56:58 -46.247554 0.024895 BFGS: 57 15:56:58 -46.247645 0.023316 BFGS: 58 15:56:59 -46.247711 0.019840 BFGS: 59 15:56:59 -46.247790 0.019232 BFGS: 60 15:56:59 -46.247942 0.021135 BFGS: 61 15:57:00 -46.248223 0.024794 BFGS: 62 15:57:00 -46.248851 0.033005 BFGS: 63 15:57:01 -46.249660 0.036103 BFGS: 64 15:57:01 -46.250433 0.034544 BFGS: 65 15:57:01 -46.251104 0.029002 BFGS: 66 15:57:02 -46.251581 0.019083 BFGS: 67 15:57:02 -46.251785 0.011869 BFGS: 68 15:57:03 -46.251776 0.007662 BFGS: 69 15:57:03 -46.251801 0.006061 BFGS: 70 15:57:03 -46.251784 0.009638 BFGS: 71 15:57:04 -46.251810 0.005979 BFGS: 72 15:57:04 -46.251799 0.006147 BFGS: 73 15:57:04 -46.251811 0.004712 BFGS: 74 15:57:05 -46.251808 0.006612 BFGS: 75 15:57:05 -46.251817 0.003519 BFGS: 76 15:57:05 -46.251797 0.006631 BFGS: 77 15:57:06 -46.251816 0.004126 BFGS: 78 15:57:06 -46.251812 0.007064 BFGS: 79 15:57:06 -46.251821 0.010845 BFGS: 80 15:57:07 -46.248342 0.071534 BFGS: 81 15:57:07 -46.251807 0.006881 BFGS: 82 15:57:07 -46.251815 0.006583 BFGS: 83 15:57:07 -46.251823 0.004407 BFGS: 84 15:57:08 -46.251826 0.005233 BFGS: 85 15:57:08 -46.251813 0.006174 BFGS: 86 15:57:08 -46.251825 0.003901 BFGS: 87 15:57:08 -46.251821 0.005170 BFGS: 88 15:57:09 -46.251828 0.006321 BFGS: 89 15:57:09 -46.251808 0.006806 BFGS: 90 15:57:09 -46.251828 0.004764 BFGS: 91 15:57:10 -46.251817 0.006080 BFGS: 92 15:57:10 -46.251831 0.007520 BFGS: 93 15:57:10 -46.251790 0.008470 BFGS: 94 15:57:11 -46.251828 0.005884 BFGS: 95 15:57:11 -46.251811 0.006998 BFGS: 96 15:57:11 -46.251833 0.008261 BFGS: 97 15:57:11 -46.251774 0.009677 BFGS: 98 15:57:12 -46.251828 0.006927 BFGS: 99 15:57:12 -46.251801 0.008101 BFGS: 100 15:57:12 -46.251834 0.008480 BFGS: 101 15:57:12 -46.251779 0.009374 BFGS: 102 15:57:12 -46.251831 0.008520 BFGS: 103 15:57:12 -46.251731 0.012827 BFGS: 104 15:57:12 -46.251829 0.007828 BFGS: 105 15:57:12 -46.251812 0.006917 BFGS: 106 15:57:12 -46.251844 0.006456 BFGS: 107 15:57:12 -46.251817 0.008055 BFGS: 108 15:57:12 -46.251841 0.008785 BFGS: 109 15:57:12 -46.251730 0.012543 BFGS: 110 15:57:13 -46.251831 0.008759 BFGS: 111 15:57:13 -46.251767 0.011000 BFGS: 112 15:57:13 -46.251837 0.008834 BFGS: 113 15:57:14 -46.251786 0.009100 BFGS: 114 15:57:14 -46.251842 0.009219 BFGS: 115 15:57:14 -46.251479 0.023185 BFGS: 116 15:57:15 -46.251823 0.008713 BFGS: 117 15:57:15 -46.251818 0.008194 BFGS: 118 15:57:15 -46.251852 0.004622 BFGS: 119 15:57:16 -46.251852 0.004430 BFGS: 120 15:57:16 -46.251854 0.004002 BFGS: 121 15:57:17 -46.251859 0.003662 BFGS: 122 15:57:17 -46.251865 0.003122 BFGS: 123 15:57:18 -46.251868 0.002618 BFGS: 124 15:57:18 -46.251869 0.001926 BFGS: 125 15:57:18 -46.251870 0.001053 BFGS: 126 15:57:19 -46.251870 0.001039 BFGS: 127 15:57:19 -46.251870 0.001176 BFGS: 128 15:57:19 -46.251870 0.001484 BFGS: 129 15:57:20 -46.251871 0.002219 BFGS: 130 15:57:20 -46.251875 0.003771 BFGS: 131 15:57:20 -46.251882 0.005488 BFGS: 132 15:57:21 -46.251894 0.005962 BFGS: 133 15:57:21 -46.251903 0.004452 BFGS: 134 15:57:21 -46.251907 0.002432 BFGS: 135 15:57:22 -46.251909 0.002400 BFGS: 136 15:57:22 -46.251910 0.002324 BFGS: 137 15:57:23 -46.251912 0.002140 BFGS: 138 15:57:23 -46.251917 0.002728 BFGS: 139 15:57:23 -46.251924 0.002993 BFGS: 140 15:57:24 -46.251930 0.002404 BFGS: 141 15:57:24 -46.251935 0.002067 BFGS: 142 15:57:24 -46.251937 0.001378 BFGS: 143 15:57:24 -46.251938 0.001413 BFGS: 144 15:57:24 -46.251939 0.000709 BFGS: 145 15:57:24 -46.251939 0.000419 BFGS: 146 15:57:24 -46.251939 0.000430 BFGS: 147 15:57:25 -46.251939 0.000432 BFGS: 148 15:57:25 -46.251939 0.000437 BFGS: 149 15:57:25 -46.251939 0.000441 BFGS: 150 15:57:25 -46.251939 0.000443 BFGS: 151 15:57:26 -46.251939 0.000687 BFGS: 152 15:57:26 -46.251940 0.000980 BFGS: 153 15:57:26 -46.251942 0.001117 BFGS: 154 15:57:26 -46.251944 0.000817 BFGS: 155 15:57:26 -46.251945 0.000280 BFGS: 156 15:57:27 -46.251945 0.000151 BFGS: 157 15:57:27 -46.251945 0.000147 BFGS: 158 15:57:27 -46.251945 0.000146 BFGS: 159 15:57:27 -46.251945 0.000144 BFGS: 160 15:57:28 -46.251945 0.000141 BFGS: 161 15:57:28 -46.251945 0.000138 BFGS: 162 15:57:28 -46.251945 0.000165 BFGS: 163 15:57:28 -46.251945 0.000298 BFGS: 164 15:57:28 -46.251945 0.000498 BFGS: 165 15:57:29 -46.251946 0.000720 BFGS: 166 15:57:29 -46.251947 0.000772 BFGS: 167 15:57:29 -46.251947 0.000468 BFGS: 168 15:57:30 -46.251948 0.000113 BFGS: 169 15:57:30 -46.251948 0.000017 BFGS: 170 15:57:30 -46.251948 0.000004 BFGS: 171 15:57:30 -46.251948 0.000002 BFGS: 172 15:57:30 -46.251948 0.000001 BFGS: 173 15:57:31 -46.251948 0.000000 BFGS: 174 15:57:31 -46.251948 0.000000 BFGS: 175 15:57:31 -46.251948 0.000000 BFGS: 176 15:57:31 -46.251948 0.000000 Minimization converged after 176 steps. Maximum force component: 2.9300020892306397e-09 eV/Angstrom Maximum stress component: 5.514647189414577e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.17422809 0.96484552 0.33711405] [0.82577191 0.46484552 0.66288595] [0.06535529 0.24481733 0.09265368] [0.93464471 0.74481733 0.90734632] [0.60180584 0.27360449 0.55090292] [0.39819416 0.77360449 0.44909708] [0.06535529 0.24481733 0.47270161] [0.93464471 0.74481733 0.52729839] [0.19383308 0.19958859 0.34691654] [0.80616692 0.69958859 0.65308346] [0.84020829 0.32232673 0.67010415] [0.15979171 0.82232673 0.32989585]] cellpar = Cell([[4.522289852070231, -1.5345162650532674e-18, 0.09124137453405025], [-2.47369862229775e-18, 7.1390527757578495, -1.3296011084908053e-17], [-2.109060664941732, -6.00751644145769e-18, 3.734429201399303]]) forces = [[ 4.40670168e-10 -2.93000209e-09 -1.46629350e-10] [-4.40670168e-10 -2.93000209e-09 1.46629350e-10] [ 4.81169190e-10 -2.71366338e-11 -4.82142873e-10] [-4.81169190e-10 -2.71366338e-11 4.82142873e-10] [ 7.68083630e-11 1.29394937e-09 7.09628080e-10] [-7.68083630e-11 1.29394937e-09 -7.09628080e-10] [-6.00702454e-10 1.65340675e-09 1.28747907e-09] [ 6.00702454e-10 1.65340675e-09 -1.28747907e-09] [ 6.23123303e-10 -1.16376225e-09 1.85314240e-10] [-6.23123303e-10 -1.16376225e-09 -1.85314240e-10] [-5.42572690e-10 1.17354285e-09 -1.44052667e-09] [ 5.42572690e-10 1.17354285e-09 1.44052667e-09]] stress = [ 2.68935312e-12 5.51464719e-11 -4.17462303e-11 -3.68818738e-30 1.96762076e-11 -4.29769688e-29] energy per atom = -3.8181115633947234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_36_2ab_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.