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 02:35:41 -46.174509 0.5263 BFGS: 1 02:35:41 -46.193550 0.3335 BFGS: 2 02:35:41 -46.208090 0.1147 BFGS: 3 02:35:41 -46.209167 0.0840 BFGS: 4 02:35:41 -46.210195 0.0661 BFGS: 5 02:35:41 -46.211233 0.0749 BFGS: 6 02:35:41 -46.213386 0.1195 BFGS: 7 02:35:41 -46.215343 0.1062 BFGS: 8 02:35:41 -46.216581 0.0666 BFGS: 9 02:35:41 -46.217147 0.0440 BFGS: 10 02:35:41 -46.217545 0.0583 BFGS: 11 02:35:41 -46.218095 0.0832 BFGS: 12 02:35:41 -46.218798 0.0816 BFGS: 13 02:35:41 -46.219517 0.0508 BFGS: 14 02:35:41 -46.220106 0.0548 BFGS: 15 02:35:41 -46.220589 0.0590 BFGS: 16 02:35:41 -46.221106 0.0586 BFGS: 17 02:35:41 -46.221809 0.0637 BFGS: 18 02:35:41 -46.222796 0.0915 BFGS: 19 02:35:41 -46.223872 0.0965 BFGS: 20 02:35:41 -46.224593 0.0610 BFGS: 21 02:35:41 -46.224928 0.0374 BFGS: 22 02:35:41 -46.225173 0.0428 BFGS: 23 02:35:41 -46.225575 0.0531 BFGS: 24 02:35:41 -46.226278 0.0868 BFGS: 25 02:35:41 -46.227305 0.1014 BFGS: 26 02:35:41 -46.228410 0.0830 BFGS: 27 02:35:42 -46.229423 0.0725 BFGS: 28 02:35:42 -46.230688 0.0842 BFGS: 29 02:35:42 -46.232662 0.1404 BFGS: 30 02:35:42 -46.235218 0.1686 BFGS: 31 02:35:42 -46.237583 0.1210 BFGS: 32 02:35:42 -46.238800 0.0672 BFGS: 33 02:35:42 -46.239467 0.0549 BFGS: 34 02:35:42 -46.240355 0.0683 BFGS: 35 02:35:42 -46.241559 0.0796 BFGS: 36 02:35:42 -46.243119 0.0913 BFGS: 37 02:35:42 -46.244498 0.0506 BFGS: 38 02:35:42 -46.245261 0.0915 BFGS: 39 02:35:42 -46.245878 0.0263 BFGS: 40 02:35:42 -46.246113 0.0275 BFGS: 41 02:35:42 -46.246182 0.0219 BFGS: 42 02:35:42 -46.246290 0.0164 BFGS: 43 02:35:42 -46.246391 0.0176 BFGS: 44 02:35:42 -46.246496 0.0205 BFGS: 45 02:35:42 -46.246557 0.0218 BFGS: 46 02:35:42 -46.246601 0.0185 BFGS: 47 02:35:42 -46.246657 0.0140 BFGS: 48 02:35:42 -46.246739 0.0157 BFGS: 49 02:35:42 -46.246812 0.0130 BFGS: 50 02:35:42 -46.246848 0.0113 BFGS: 51 02:35:42 -46.246855 0.0109 BFGS: 52 02:35:42 -46.246878 0.0110 BFGS: 53 02:35:42 -46.246954 0.0182 BFGS: 54 02:35:42 -46.247012 0.0176 BFGS: 55 02:35:42 -46.247437 0.0236 BFGS: 56 02:35:42 -46.247554 0.0249 BFGS: 57 02:35:42 -46.247645 0.0233 BFGS: 58 02:35:43 -46.247711 0.0198 BFGS: 59 02:35:43 -46.247790 0.0192 BFGS: 60 02:35:43 -46.247942 0.0211 BFGS: 61 02:35:43 -46.248223 0.0248 BFGS: 62 02:35:43 -46.248851 0.0330 BFGS: 63 02:35:43 -46.249660 0.0361 BFGS: 64 02:35:43 -46.250433 0.0345 BFGS: 65 02:35:43 -46.251104 0.0290 BFGS: 66 02:35:43 -46.251581 0.0191 BFGS: 67 02:35:43 -46.251785 0.0119 BFGS: 68 02:35:43 -46.251776 0.0077 BFGS: 69 02:35:43 -46.251801 0.0061 BFGS: 70 02:35:43 -46.251784 0.0096 BFGS: 71 02:35:43 -46.251810 0.0060 BFGS: 72 02:35:43 -46.251799 0.0061 BFGS: 73 02:35:43 -46.251811 0.0047 BFGS: 74 02:35:43 -46.251808 0.0066 BFGS: 75 02:35:43 -46.251817 0.0035 BFGS: 76 02:35:43 -46.251797 0.0066 BFGS: 77 02:35:43 -46.251816 0.0041 BFGS: 78 02:35:43 -46.251812 0.0071 BFGS: 79 02:35:43 -46.251821 0.0108 BFGS: 80 02:35:43 -46.248344 0.0715 BFGS: 81 02:35:43 -46.251807 0.0069 BFGS: 82 02:35:43 -46.251815 0.0066 BFGS: 83 02:35:43 -46.251823 0.0044 BFGS: 84 02:35:43 -46.251826 0.0053 BFGS: 85 02:35:43 -46.251813 0.0062 BFGS: 86 02:35:43 -46.251825 0.0039 BFGS: 87 02:35:43 -46.251821 0.0052 BFGS: 88 02:35:43 -46.251828 0.0064 BFGS: 89 02:35:43 -46.251807 0.0069 BFGS: 90 02:35:44 -46.251828 0.0047 BFGS: 91 02:35:44 -46.251818 0.0060 BFGS: 92 02:35:44 -46.251831 0.0077 BFGS: 93 02:35:44 -46.251776 0.0096 BFGS: 94 02:35:44 -46.251827 0.0054 BFGS: 95 02:35:44 -46.251818 0.0064 BFGS: 96 02:35:44 -46.251835 0.0090 BFGS: 97 02:35:44 -46.251505 0.0216 BFGS: 98 02:35:44 -46.251819 0.0060 BFGS: 99 02:35:44 -46.251824 0.0067 BFGS: 100 02:35:44 -46.251841 0.0058 BFGS: 101 02:35:44 -46.251842 0.0067 BFGS: 102 02:35:44 -46.251847 0.0055 BFGS: 103 02:35:44 -46.251861 0.0029 BFGS: 104 02:35:44 -46.251863 0.0018 BFGS: 105 02:35:44 -46.251864 0.0018 BFGS: 106 02:35:44 -46.251866 0.0017 BFGS: 107 02:35:44 -46.251867 0.0011 BFGS: 108 02:35:44 -46.251868 0.0011 BFGS: 109 02:35:44 -46.251869 0.0011 BFGS: 110 02:35:44 -46.251870 0.0013 BFGS: 111 02:35:44 -46.251871 0.0016 BFGS: 112 02:35:44 -46.251873 0.0022 BFGS: 113 02:35:44 -46.251876 0.0033 BFGS: 114 02:35:44 -46.251880 0.0041 BFGS: 115 02:35:44 -46.251884 0.0041 BFGS: 116 02:35:44 -46.251888 0.0035 BFGS: 117 02:35:44 -46.251892 0.0031 BFGS: 118 02:35:44 -46.251896 0.0028 BFGS: 119 02:35:44 -46.251899 0.0026 BFGS: 120 02:35:44 -46.251901 0.0029 BFGS: 121 02:35:44 -46.251905 0.0036 BFGS: 122 02:35:44 -46.251912 0.0048 BFGS: 123 02:35:45 -46.251922 0.0061 BFGS: 124 02:35:45 -46.251934 0.0060 BFGS: 125 02:35:45 -46.251940 0.0040 BFGS: 126 02:35:45 -46.251940 0.0015 BFGS: 127 02:35:45 -46.251939 0.0004 BFGS: 128 02:35:45 -46.251939 0.0004 BFGS: 129 02:35:45 -46.251939 0.0004 BFGS: 130 02:35:45 -46.251939 0.0005 BFGS: 131 02:35:45 -46.251939 0.0005 BFGS: 132 02:35:45 -46.251939 0.0009 BFGS: 133 02:35:45 -46.251939 0.0016 BFGS: 134 02:35:45 -46.251940 0.0025 BFGS: 135 02:35:45 -46.251941 0.0032 BFGS: 136 02:35:45 -46.251943 0.0030 BFGS: 137 02:35:45 -46.251945 0.0015 BFGS: 138 02:35:45 -46.251945 0.0003 BFGS: 139 02:35:45 -46.251945 0.0001 BFGS: 140 02:35:45 -46.251945 0.0001 BFGS: 141 02:35:45 -46.251945 0.0001 BFGS: 142 02:35:45 -46.251945 0.0001 BFGS: 143 02:35:45 -46.251945 0.0001 BFGS: 144 02:35:45 -46.251945 0.0002 BFGS: 145 02:35:45 -46.251945 0.0003 BFGS: 146 02:35:45 -46.251945 0.0004 BFGS: 147 02:35:45 -46.251945 0.0006 BFGS: 148 02:35:45 -46.251945 0.0007 BFGS: 149 02:35:45 -46.251946 0.0006 BFGS: 150 02:35:45 -46.251947 0.0002 BFGS: 151 02:35:45 -46.251948 0.0000 BFGS: 152 02:35:45 -46.251948 0.0000 BFGS: 153 02:35:45 -46.251948 0.0000 BFGS: 154 02:35:45 -46.251948 0.0000 BFGS: 155 02:35:45 -46.251948 0.0000 BFGS: 156 02:35:46 -46.251948 0.0000 BFGS: 157 02:35:46 -46.251948 0.0000 Minimization converged after 157 steps. Maximum force component: 3.4770677423655365e-09 eV/Angstrom Maximum stress component: 9.95145829741238e-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([[4.522289851986263, 5.830139471788266e-19, 0.09124141657949912], [6.602616835724093e-19, 7.139052773239453, 2.1410805748414647e-17], [-2.109060698408614, 1.094388752152853e-17, 3.7344291835807755]]) forces = [[-1.00003639e-09 3.47706774e-09 3.95507474e-10] [ 1.00003639e-09 3.47706774e-09 -3.95507474e-10] [ 5.91589377e-10 -1.17090370e-09 1.93657703e-09] [-5.91589377e-10 -1.17090370e-09 -1.93657703e-09] [-2.13327706e-09 -1.06948287e-09 -9.21062795e-10] [ 2.13327706e-09 -1.06948287e-09 9.21062795e-10] [ 1.38281200e-09 -6.93943297e-10 -4.72919091e-10] [-1.38281200e-09 -6.93943297e-10 4.72919091e-10] [-1.43873656e-09 1.42618950e-09 -2.54446248e-09] [ 1.43873656e-09 1.42618950e-09 2.54446248e-09] [ 9.43893232e-10 -1.96893199e-09 1.90521236e-09] [-9.43893232e-10 -1.96893199e-09 -1.90521236e-09]] stress = [ 4.31659628e-11 -1.24551343e-12 9.95145830e-11 1.05970191e-26 -9.12853849e-12 -9.76251988e-28] energy per atom = -3.818111563394431 =============================================== 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.