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 15:54:56 -45.354587 0.380081 BFGS: 1 15:54:56 -45.363908 0.271853 BFGS: 2 15:54:57 -45.370739 0.084378 BFGS: 3 15:54:57 -45.371504 0.085591 BFGS: 4 15:54:58 -45.373540 0.090272 BFGS: 5 15:54:58 -45.375098 0.115857 BFGS: 6 15:54:58 -45.377602 0.119886 BFGS: 7 15:54:59 -45.379912 0.106480 BFGS: 8 15:54:59 -45.381937 0.097658 BFGS: 9 15:54:59 -45.383320 0.086498 BFGS: 10 15:55:00 -45.384374 0.067769 BFGS: 11 15:55:00 -45.385109 0.051250 BFGS: 12 15:55:01 -45.385657 0.046267 BFGS: 13 15:55:01 -45.386229 0.064950 BFGS: 14 15:55:01 -45.386923 0.069007 BFGS: 15 15:55:01 -45.387777 0.078914 BFGS: 16 15:55:02 -45.388866 0.094350 BFGS: 17 15:55:02 -45.389782 0.079859 BFGS: 18 15:55:02 -45.390384 0.054815 BFGS: 19 15:55:03 -45.390662 0.030074 BFGS: 20 15:55:03 -45.390870 0.040745 BFGS: 21 15:55:03 -45.391206 0.057496 BFGS: 22 15:55:03 -45.391833 0.072063 BFGS: 23 15:55:04 -45.392789 0.093666 BFGS: 24 15:55:04 -45.393678 0.076610 BFGS: 25 15:55:04 -45.394196 0.042116 BFGS: 26 15:55:05 -45.394556 0.051936 BFGS: 27 15:55:05 -45.395243 0.066218 BFGS: 28 15:55:05 -45.396593 0.104480 BFGS: 29 15:55:05 -45.398462 0.125326 BFGS: 30 15:55:05 -45.399985 0.085707 BFGS: 31 15:55:05 -45.400644 0.049400 BFGS: 32 15:55:06 -45.400931 0.046790 BFGS: 33 15:55:06 -45.401412 0.056841 BFGS: 34 15:55:06 -45.402575 0.096224 BFGS: 35 15:55:06 -45.404781 0.139997 BFGS: 36 15:55:06 -45.407875 0.138540 BFGS: 37 15:55:06 -45.409872 0.074672 BFGS: 38 15:55:06 -45.410644 0.051687 BFGS: 39 15:55:06 -45.410955 0.059208 BFGS: 40 15:55:06 -45.411332 0.064740 BFGS: 41 15:55:06 -45.412155 0.077090 BFGS: 42 15:55:07 -45.413265 0.087123 BFGS: 43 15:55:07 -45.414187 0.061869 BFGS: 44 15:55:07 -45.414555 0.034160 BFGS: 45 15:55:07 -45.414655 0.033637 BFGS: 46 15:55:07 -45.414764 0.020049 BFGS: 47 15:55:07 -45.414875 0.013828 BFGS: 48 15:55:07 -45.414943 0.011047 BFGS: 49 15:55:07 -45.414958 0.011404 BFGS: 50 15:55:07 -45.414984 0.011671 BFGS: 51 15:55:07 -45.415033 0.014243 BFGS: 52 15:55:07 -45.415073 0.018538 BFGS: 53 15:55:07 -45.415143 0.014430 BFGS: 54 15:55:07 -45.415145 0.006585 BFGS: 55 15:55:08 -45.415125 0.006672 BFGS: 56 15:55:08 -45.415135 0.006693 BFGS: 57 15:55:08 -45.415151 0.009339 BFGS: 58 15:55:08 -45.415208 0.013187 BFGS: 59 15:55:08 -45.415243 0.015251 BFGS: 60 15:55:08 -45.415311 0.012111 BFGS: 61 15:55:08 -45.415329 0.006596 BFGS: 62 15:55:09 -45.415334 0.005959 BFGS: 63 15:55:09 -45.415336 0.006025 BFGS: 64 15:55:09 -45.415310 0.008082 BFGS: 65 15:55:10 -45.415327 0.011744 BFGS: 66 15:55:10 -45.415339 0.017410 BFGS: 67 15:55:11 -45.415428 0.023031 BFGS: 68 15:55:11 -45.415532 0.023722 BFGS: 69 15:55:12 -45.415685 0.015584 BFGS: 70 15:55:12 -45.415772 0.008265 BFGS: 71 15:55:12 -45.415786 0.007347 BFGS: 72 15:55:12 -45.415796 0.007154 BFGS: 73 15:55:13 -45.415822 0.008513 BFGS: 74 15:55:13 -45.415869 0.012188 BFGS: 75 15:55:13 -45.415941 0.013233 BFGS: 76 15:55:14 -45.415998 0.008767 BFGS: 77 15:55:14 -45.416018 0.002822 BFGS: 78 15:55:15 -45.416019 0.001536 BFGS: 79 15:55:15 -45.416020 0.001539 BFGS: 80 15:55:16 -45.416020 0.001545 BFGS: 81 15:55:17 -45.416020 0.001553 BFGS: 82 15:55:17 -45.416021 0.001558 BFGS: 83 15:55:17 -45.416024 0.001614 BFGS: 84 15:55:18 -45.416031 0.002570 BFGS: 85 15:55:18 -45.416044 0.003563 BFGS: 86 15:55:18 -45.416062 0.003855 BFGS: 87 15:55:18 -45.416077 0.002615 BFGS: 88 15:55:19 -45.416081 0.000859 BFGS: 89 15:55:19 -45.416082 0.000139 BFGS: 90 15:55:19 -45.416082 0.000134 BFGS: 91 15:55:19 -45.416082 0.000133 BFGS: 92 15:55:19 -45.416082 0.000131 BFGS: 93 15:55:20 -45.416082 0.000127 BFGS: 94 15:55:20 -45.416082 0.000120 BFGS: 95 15:55:20 -45.416082 0.000152 BFGS: 96 15:55:20 -45.416082 0.000239 BFGS: 97 15:55:20 -45.416082 0.000313 BFGS: 98 15:55:20 -45.416082 0.000275 BFGS: 99 15:55:20 -45.416082 0.000128 BFGS: 100 15:55:20 -45.416082 0.000023 BFGS: 101 15:55:20 -45.416082 0.000008 BFGS: 102 15:55:20 -45.416082 0.000008 BFGS: 103 15:55:20 -45.416082 0.000008 BFGS: 104 15:55:21 -45.416082 0.000008 BFGS: 105 15:55:21 -45.416082 0.000008 BFGS: 106 15:55:21 -45.416082 0.000010 BFGS: 107 15:55:22 -45.416082 0.000013 BFGS: 108 15:55:22 -45.416082 0.000016 BFGS: 109 15:55:22 -45.416082 0.000013 BFGS: 110 15:55:23 -45.416082 0.000005 BFGS: 111 15:55:23 -45.416082 0.000001 BFGS: 112 15:55:23 -45.416082 0.000000 BFGS: 113 15:55:23 -45.416082 0.000000 BFGS: 114 15:55:23 -45.416082 0.000000 BFGS: 115 15:55:24 -45.416082 0.000000 Minimization converged after 115 steps. Maximum force component: 2.8667983023306065e-09 eV/Angstrom Maximum stress component: 1.635540384251489e-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([[4.399859172743309, -1.719672829576205e-18, -0.10419387529373036], [-2.7897618015800433e-18, 7.3317836381899895, -3.1400689748804417e-18], [-2.227185820674922, -9.475241525797281e-19, 3.9316091393231076]]) forces = [[-1.28116235e-09 -1.28879565e-10 -4.78525423e-10] [ 1.28116235e-09 -1.28879565e-10 4.78525423e-10] [ 1.06698143e-09 -7.74474188e-10 3.39554282e-10] [-1.06698143e-09 -7.74474188e-10 -3.39554282e-10] [ 9.14225250e-10 -1.33954340e-09 1.33843822e-10] [-9.14225250e-10 -1.33954340e-09 -1.33843822e-10] [ 3.92972828e-10 4.79194571e-11 2.88593104e-10] [-3.92972828e-10 4.79194571e-11 -2.88593104e-10] [-1.40858550e-09 3.19914900e-10 -1.53064082e-09] [ 1.40858550e-09 3.19914900e-10 1.53064082e-09] [-2.86679830e-09 1.87506683e-09 3.48069861e-10] [ 2.86679830e-09 1.87506683e-09 -3.48069861e-10]] stress = [-1.42547280e-13 4.84426708e-12 1.22932846e-11 3.84862606e-30 1.63554038e-11 -5.96934681e-30] energy per atom = -3.7484592905690097 =============================================== 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.