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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_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 13:57:58 -45.354587 0.380081 BFGS: 1 13:57:58 -45.363908 0.271853 BFGS: 2 13:57:58 -45.370739 0.084378 BFGS: 3 13:57:59 -45.371504 0.085591 BFGS: 4 13:57:59 -45.373540 0.090272 BFGS: 5 13:57:59 -45.375098 0.115857 BFGS: 6 13:57:59 -45.377602 0.119886 BFGS: 7 13:57:59 -45.379912 0.106480 BFGS: 8 13:57:59 -45.381937 0.097658 BFGS: 9 13:57:59 -45.383320 0.086498 BFGS: 10 13:57:59 -45.384374 0.067769 BFGS: 11 13:57:59 -45.385109 0.051250 BFGS: 12 13:57:59 -45.385657 0.046267 BFGS: 13 13:58:00 -45.386229 0.064950 BFGS: 14 13:58:00 -45.386923 0.069007 BFGS: 15 13:58:00 -45.387777 0.078914 BFGS: 16 13:58:00 -45.388866 0.094350 BFGS: 17 13:58:00 -45.389782 0.079859 BFGS: 18 13:58:00 -45.390384 0.054815 BFGS: 19 13:58:00 -45.390662 0.030074 BFGS: 20 13:58:00 -45.390870 0.040745 BFGS: 21 13:58:00 -45.391206 0.057496 BFGS: 22 13:58:00 -45.391833 0.072063 BFGS: 23 13:58:00 -45.392789 0.093666 BFGS: 24 13:58:00 -45.393678 0.076610 BFGS: 25 13:58:00 -45.394196 0.042116 BFGS: 26 13:58:00 -45.394556 0.051936 BFGS: 27 13:58:00 -45.395243 0.066218 BFGS: 28 13:58:00 -45.396593 0.104480 BFGS: 29 13:58:00 -45.398462 0.125326 BFGS: 30 13:58:00 -45.399985 0.085707 BFGS: 31 13:58:01 -45.400644 0.049400 BFGS: 32 13:58:01 -45.400931 0.046790 BFGS: 33 13:58:01 -45.401412 0.056841 BFGS: 34 13:58:01 -45.402575 0.096224 BFGS: 35 13:58:01 -45.404781 0.139997 BFGS: 36 13:58:01 -45.407875 0.138540 BFGS: 37 13:58:01 -45.409872 0.074672 BFGS: 38 13:58:01 -45.410644 0.051687 BFGS: 39 13:58:01 -45.410955 0.059208 BFGS: 40 13:58:01 -45.411332 0.064740 BFGS: 41 13:58:01 -45.412155 0.077090 BFGS: 42 13:58:01 -45.413265 0.087123 BFGS: 43 13:58:01 -45.414187 0.061869 BFGS: 44 13:58:01 -45.414555 0.034160 BFGS: 45 13:58:01 -45.414655 0.033637 BFGS: 46 13:58:01 -45.414764 0.020049 BFGS: 47 13:58:01 -45.414875 0.013828 BFGS: 48 13:58:01 -45.414943 0.011047 BFGS: 49 13:58:01 -45.414958 0.011404 BFGS: 50 13:58:01 -45.414984 0.011671 BFGS: 51 13:58:01 -45.415033 0.014243 BFGS: 52 13:58:02 -45.415073 0.018538 BFGS: 53 13:58:02 -45.415143 0.014430 BFGS: 54 13:58:02 -45.415145 0.006585 BFGS: 55 13:58:02 -45.415125 0.006672 BFGS: 56 13:58:02 -45.415135 0.006693 BFGS: 57 13:58:02 -45.415151 0.009339 BFGS: 58 13:58:02 -45.415208 0.013187 BFGS: 59 13:58:02 -45.415243 0.015251 BFGS: 60 13:58:02 -45.415311 0.012111 BFGS: 61 13:58:02 -45.415329 0.006596 BFGS: 62 13:58:02 -45.415334 0.005959 BFGS: 63 13:58:02 -45.415336 0.006025 BFGS: 64 13:58:02 -45.415310 0.008082 BFGS: 65 13:58:02 -45.415327 0.011744 BFGS: 66 13:58:02 -45.415339 0.017410 BFGS: 67 13:58:02 -45.415428 0.023031 BFGS: 68 13:58:02 -45.415532 0.023722 BFGS: 69 13:58:02 -45.415685 0.015584 BFGS: 70 13:58:02 -45.415772 0.008265 BFGS: 71 13:58:02 -45.415786 0.007347 BFGS: 72 13:58:02 -45.415796 0.007154 BFGS: 73 13:58:02 -45.415822 0.008513 BFGS: 74 13:58:03 -45.415869 0.012188 BFGS: 75 13:58:03 -45.415941 0.013233 BFGS: 76 13:58:03 -45.415998 0.008767 BFGS: 77 13:58:03 -45.416018 0.002822 BFGS: 78 13:58:03 -45.416019 0.001536 BFGS: 79 13:58:03 -45.416020 0.001539 BFGS: 80 13:58:03 -45.416020 0.001545 BFGS: 81 13:58:03 -45.416020 0.001553 BFGS: 82 13:58:03 -45.416021 0.001558 BFGS: 83 13:58:03 -45.416024 0.001614 BFGS: 84 13:58:03 -45.416031 0.002570 BFGS: 85 13:58:03 -45.416044 0.003563 BFGS: 86 13:58:03 -45.416062 0.003855 BFGS: 87 13:58:03 -45.416077 0.002615 BFGS: 88 13:58:03 -45.416081 0.000859 BFGS: 89 13:58:03 -45.416082 0.000139 BFGS: 90 13:58:03 -45.416082 0.000134 BFGS: 91 13:58:03 -45.416082 0.000133 BFGS: 92 13:58:03 -45.416082 0.000131 BFGS: 93 13:58:03 -45.416082 0.000127 BFGS: 94 13:58:03 -45.416082 0.000120 BFGS: 95 13:58:03 -45.416082 0.000152 BFGS: 96 13:58:03 -45.416082 0.000239 BFGS: 97 13:58:03 -45.416082 0.000313 BFGS: 98 13:58:03 -45.416082 0.000275 BFGS: 99 13:58:03 -45.416082 0.000128 BFGS: 100 13:58:03 -45.416082 0.000023 BFGS: 101 13:58:03 -45.416082 0.000008 BFGS: 102 13:58:03 -45.416082 0.000008 BFGS: 103 13:58:04 -45.416082 0.000008 BFGS: 104 13:58:04 -45.416082 0.000008 BFGS: 105 13:58:04 -45.416082 0.000008 BFGS: 106 13:58:04 -45.416082 0.000010 BFGS: 107 13:58:04 -45.416082 0.000013 BFGS: 108 13:58:04 -45.416082 0.000016 BFGS: 109 13:58:04 -45.416082 0.000013 BFGS: 110 13:58:04 -45.416082 0.000005 BFGS: 111 13:58:04 -45.416082 0.000001 BFGS: 112 13:58:04 -45.416082 0.000000 BFGS: 113 13:58:04 -45.416082 0.000000 BFGS: 114 13:58:04 -45.416082 0.000000 BFGS: 115 13:58:04 -45.416082 0.000000 Minimization converged after 115 steps. Maximum force component: 2.868438872222495e-09 eV/Angstrom Maximum stress component: 1.634808603073442e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.12714961 0.96275054 0.3135748 ] [0.87285039 0.46275054 0.6864252 ] [0.10683843 0.24693885 0.12557846] [0.89316157 0.74693885 0.87442154] [0.6597755 0.27373067 0.57988775] [0.3402245 0.77373067 0.42011225] [0.10683843 0.24693885 0.48125997] [0.89316157 0.74693885 0.51874003] [0.22744015 0.19311399 0.36372007] [0.77255985 0.69311399 0.63627993] [0.90538568 0.32652712 0.70269284] [0.09461432 0.82652712 0.29730716]] cellpar = Cell([[4.399859172743425, -4.871102361200703e-18, -0.1041938752948358], [-8.03878578754582e-18, 7.331783638190318, -1.9359016275853172e-17], [-2.227185820674362, -8.096367309422253e-18, 3.931609139324042]]) forces = [[-1.28128031e-09 -1.30899601e-10 -4.78594673e-10] [ 1.28128031e-09 -1.30899601e-10 4.78594673e-10] [ 1.06742548e-09 -7.75553471e-10 3.41220604e-10] [-1.06742548e-09 -7.75553471e-10 -3.41220604e-10] [ 9.15493901e-10 -1.33925893e-09 1.34611495e-10] [-9.15493901e-10 -1.33925893e-09 -1.34611495e-10] [ 3.94849023e-10 4.67761471e-11 2.88049147e-10] [-3.94849023e-10 4.67761471e-11 -2.88049147e-10] [-1.41132359e-09 3.21891547e-10 -1.53186998e-09] [ 1.41132359e-09 3.21891547e-10 1.53186998e-09] [-2.86843887e-09 1.87704415e-09 3.46909746e-10] [ 2.86843887e-09 1.87704415e-09 -3.46909746e-10]] stress = [-3.17040079e-14 4.97305373e-12 1.24048584e-11 1.09498943e-29 1.63480860e-11 -1.74299760e-29] energy per atom = -3.7484592905690106 =============================================== 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.