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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== 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 16:30:39 -45.356286 0.3819 BFGS: 1 16:30:39 -45.365654 0.2732 BFGS: 2 16:30:39 -45.372327 0.0832 BFGS: 3 16:30:39 -45.373080 0.0841 BFGS: 4 16:30:39 -45.374945 0.0878 BFGS: 5 16:30:39 -45.376429 0.1136 BFGS: 6 16:30:39 -45.378996 0.1191 BFGS: 7 16:30:40 -45.381418 0.1084 BFGS: 8 16:30:40 -45.383568 0.0992 BFGS: 9 16:30:40 -45.385019 0.0887 BFGS: 10 16:30:40 -45.386090 0.0674 BFGS: 11 16:30:40 -45.386817 0.0511 BFGS: 12 16:30:40 -45.387335 0.0453 BFGS: 13 16:30:40 -45.387868 0.0610 BFGS: 14 16:30:40 -45.388502 0.0654 BFGS: 15 16:30:40 -45.389275 0.0759 BFGS: 16 16:30:40 -45.390217 0.0911 BFGS: 17 16:30:40 -45.391143 0.0792 BFGS: 18 16:30:40 -45.391741 0.0545 BFGS: 19 16:30:40 -45.392017 0.0298 BFGS: 20 16:30:40 -45.392218 0.0394 BFGS: 21 16:30:40 -45.392568 0.0559 BFGS: 22 16:30:40 -45.393209 0.0717 BFGS: 23 16:30:40 -45.394176 0.0949 BFGS: 24 16:30:40 -45.395141 0.0820 BFGS: 25 16:30:40 -45.395722 0.0440 BFGS: 26 16:30:40 -45.396091 0.0516 BFGS: 27 16:30:40 -45.396735 0.0657 BFGS: 28 16:30:40 -45.397973 0.0989 BFGS: 29 16:30:40 -45.399723 0.1227 BFGS: 30 16:30:40 -45.401177 0.0864 BFGS: 31 16:30:41 -45.401930 0.0494 BFGS: 32 16:30:41 -45.402278 0.0456 BFGS: 33 16:30:41 -45.402712 0.0555 BFGS: 34 16:30:41 -45.403743 0.0890 BFGS: 35 16:30:41 -45.405706 0.1235 BFGS: 36 16:30:41 -45.408527 0.1137 BFGS: 37 16:30:41 -45.410433 0.0896 BFGS: 38 16:30:41 -45.411199 0.0593 BFGS: 39 16:30:41 -45.411699 0.0526 BFGS: 40 16:30:41 -45.412224 0.0631 BFGS: 41 16:30:41 -45.412922 0.0616 BFGS: 42 16:30:41 -45.413551 0.0549 BFGS: 43 16:30:41 -45.414000 0.0470 BFGS: 44 16:30:41 -45.414391 0.0544 BFGS: 45 16:30:41 -45.414858 0.0580 BFGS: 46 16:30:41 -45.415345 0.0497 BFGS: 47 16:30:41 -45.415547 0.0166 BFGS: 48 16:30:41 -45.415596 0.0179 BFGS: 49 16:30:41 -45.415608 0.0125 BFGS: 50 16:30:41 -45.415631 0.0115 BFGS: 51 16:30:41 -45.415684 0.0224 BFGS: 52 16:30:41 -45.415766 0.0293 BFGS: 53 16:30:41 -45.415862 0.0247 BFGS: 54 16:30:41 -45.415924 0.0117 BFGS: 55 16:30:41 -45.415948 0.0071 BFGS: 56 16:30:42 -45.415957 0.0068 BFGS: 57 16:30:42 -45.415967 0.0071 BFGS: 58 16:30:42 -45.415985 0.0092 BFGS: 59 16:30:42 -45.416016 0.0103 BFGS: 60 16:30:42 -45.416054 0.0092 BFGS: 61 16:30:42 -45.416081 0.0064 BFGS: 62 16:30:42 -45.416091 0.0063 BFGS: 63 16:30:42 -45.416095 0.0064 BFGS: 64 16:30:42 -45.416103 0.0065 BFGS: 65 16:30:42 -45.416122 0.0076 BFGS: 66 16:30:42 -45.416169 0.0107 BFGS: 67 16:30:42 -45.416271 0.0163 BFGS: 68 16:30:42 -45.416436 0.0192 BFGS: 69 16:30:42 -45.416594 0.0146 BFGS: 70 16:30:43 -45.416666 0.0101 BFGS: 71 16:30:43 -45.416684 0.0074 BFGS: 72 16:30:43 -45.416692 0.0073 BFGS: 73 16:30:43 -45.416712 0.0068 BFGS: 74 16:30:43 -45.416750 0.0079 BFGS: 75 16:30:43 -45.416815 0.0094 BFGS: 76 16:30:43 -45.416874 0.0070 BFGS: 77 16:30:43 -45.416899 0.0025 BFGS: 78 16:30:43 -45.416902 0.0016 BFGS: 79 16:30:43 -45.416903 0.0016 BFGS: 80 16:30:43 -45.416903 0.0016 BFGS: 81 16:30:43 -45.416903 0.0016 BFGS: 82 16:30:43 -45.416905 0.0016 BFGS: 83 16:30:43 -45.416908 0.0016 BFGS: 84 16:30:43 -45.416915 0.0022 BFGS: 85 16:30:44 -45.416929 0.0032 BFGS: 86 16:30:44 -45.416950 0.0035 BFGS: 87 16:30:44 -45.416967 0.0025 BFGS: 88 16:30:44 -45.416972 0.0009 BFGS: 89 16:30:44 -45.416973 0.0001 BFGS: 90 16:30:44 -45.416973 0.0001 BFGS: 91 16:30:44 -45.416973 0.0001 BFGS: 92 16:30:45 -45.416973 0.0001 BFGS: 93 16:30:45 -45.416973 0.0001 BFGS: 94 16:30:45 -45.416973 0.0001 BFGS: 95 16:30:46 -45.416973 0.0001 BFGS: 96 16:30:46 -45.416973 0.0002 BFGS: 97 16:30:47 -45.416973 0.0002 BFGS: 98 16:30:47 -45.416973 0.0002 BFGS: 99 16:30:48 -45.416973 0.0001 BFGS: 100 16:30:48 -45.416973 0.0000 BFGS: 101 16:30:48 -45.416973 0.0000 BFGS: 102 16:30:49 -45.416973 0.0000 BFGS: 103 16:30:49 -45.416973 0.0000 BFGS: 104 16:30:49 -45.416973 0.0000 BFGS: 105 16:30:49 -45.416973 0.0000 BFGS: 106 16:30:49 -45.416973 0.0000 BFGS: 107 16:30:49 -45.416973 0.0000 BFGS: 108 16:30:49 -45.416973 0.0000 BFGS: 109 16:30:49 -45.416973 0.0000 BFGS: 110 16:30:49 -45.416973 0.0000 BFGS: 111 16:30:49 -45.416973 0.0000 BFGS: 112 16:30:49 -45.416973 0.0000 BFGS: 113 16:30:49 -45.416973 0.0000 BFGS: 114 16:30:49 -45.416973 0.0000 Minimization converged after 114 steps. Maximum force component: 6.3502418568433016e-09 eV/Angstrom Maximum stress component: 4.940454593928128e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.12595729 0.96279578 0.31297865] [0.87404271 0.46279578 0.68702135] [0.10783953 0.24708525 0.12619041] [0.89216047 0.74708525 0.87380959] [0.66107719 0.27351497 0.58053859] [0.33892281 0.77351497 0.41946141] [0.10783953 0.24708525 0.48164912] [0.89216047 0.74708525 0.51835088] [0.22830768 0.19306867 0.36415384] [0.77169232 0.69306867 0.63584616] [0.90680091 0.32645008 0.70340045] [0.09319909 0.82645008 0.29659955]] cellpar = Cell([[4.398310698384035, 2.247966154568036e-18, -0.10668936250305548], [3.910658616093423e-18, 7.325443820551389, -4.178206344552572e-20], [-2.228934671010971, -1.0583531366623816e-18, 3.934263951172285]]) forces = [[-3.71921354e-09 -2.33094770e-09 -9.38456723e-10] [ 3.71921354e-09 -2.33094770e-09 9.38456723e-10] [ 2.08768963e-09 -1.29719100e-09 4.48000427e-10] [-2.08768963e-09 -1.29719100e-09 -4.48000427e-10] [ 2.46598041e-09 -2.20949620e-09 5.45060558e-10] [-2.46598041e-09 -2.20949620e-09 -5.45060558e-10] [ 5.46987274e-10 -3.72988139e-10 6.08228695e-10] [-5.46987274e-10 -3.72988139e-10 -6.08228695e-10] [-3.10935750e-09 8.07842529e-10 -3.99074892e-09] [ 3.10935750e-09 8.07842529e-10 3.99074892e-09] [-6.35024186e-09 5.40278237e-09 1.11860244e-09] [ 6.35024186e-09 5.40278237e-09 -1.11860244e-09]] stress = [7.72479551e-12 4.94045459e-11 3.19280147e-11 2.24481400e-29 1.84252908e-12 6.18249534e-29] energy per atom = -3.7485335314516384 =============================================== 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.