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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 16:30:38 -45.354587 0.3801 BFGS: 1 16:30:39 -45.363908 0.2719 BFGS: 2 16:30:39 -45.370739 0.0844 BFGS: 3 16:30:39 -45.371504 0.0856 BFGS: 4 16:30:39 -45.373540 0.0903 BFGS: 5 16:30:39 -45.375098 0.1159 BFGS: 6 16:30:39 -45.377602 0.1199 BFGS: 7 16:30:39 -45.379912 0.1065 BFGS: 8 16:30:39 -45.381937 0.0977 BFGS: 9 16:30:39 -45.383320 0.0865 BFGS: 10 16:30:39 -45.384374 0.0678 BFGS: 11 16:30:39 -45.385109 0.0512 BFGS: 12 16:30:39 -45.385657 0.0463 BFGS: 13 16:30:39 -45.386229 0.0650 BFGS: 14 16:30:39 -45.386923 0.0690 BFGS: 15 16:30:39 -45.387777 0.0789 BFGS: 16 16:30:39 -45.388866 0.0943 BFGS: 17 16:30:39 -45.389782 0.0799 BFGS: 18 16:30:39 -45.390384 0.0548 BFGS: 19 16:30:40 -45.390662 0.0301 BFGS: 20 16:30:40 -45.390870 0.0407 BFGS: 21 16:30:40 -45.391206 0.0575 BFGS: 22 16:30:40 -45.391833 0.0721 BFGS: 23 16:30:40 -45.392789 0.0937 BFGS: 24 16:30:40 -45.393678 0.0766 BFGS: 25 16:30:41 -45.394196 0.0421 BFGS: 26 16:30:41 -45.394556 0.0519 BFGS: 27 16:30:41 -45.395243 0.0662 BFGS: 28 16:30:41 -45.396593 0.1045 BFGS: 29 16:30:41 -45.398462 0.1253 BFGS: 30 16:30:41 -45.399985 0.0857 BFGS: 31 16:30:41 -45.400644 0.0494 BFGS: 32 16:30:41 -45.400931 0.0468 BFGS: 33 16:30:42 -45.401412 0.0568 BFGS: 34 16:30:42 -45.402575 0.0962 BFGS: 35 16:30:42 -45.404781 0.1400 BFGS: 36 16:30:43 -45.407875 0.1385 BFGS: 37 16:30:43 -45.409872 0.0747 BFGS: 38 16:30:43 -45.410644 0.0517 BFGS: 39 16:30:44 -45.410955 0.0592 BFGS: 40 16:30:44 -45.411332 0.0647 BFGS: 41 16:30:45 -45.412155 0.0771 BFGS: 42 16:30:45 -45.413265 0.0871 BFGS: 43 16:30:46 -45.414187 0.0619 BFGS: 44 16:30:47 -45.414555 0.0342 BFGS: 45 16:30:47 -45.414655 0.0336 BFGS: 46 16:30:47 -45.414764 0.0200 BFGS: 47 16:30:48 -45.414875 0.0138 BFGS: 48 16:30:48 -45.414943 0.0110 BFGS: 49 16:30:48 -45.414958 0.0114 BFGS: 50 16:30:48 -45.414984 0.0117 BFGS: 51 16:30:48 -45.415033 0.0142 BFGS: 52 16:30:48 -45.415073 0.0185 BFGS: 53 16:30:49 -45.415143 0.0144 BFGS: 54 16:30:49 -45.415145 0.0066 BFGS: 55 16:30:49 -45.415125 0.0067 BFGS: 56 16:30:49 -45.415135 0.0067 BFGS: 57 16:30:49 -45.415151 0.0093 BFGS: 58 16:30:49 -45.415208 0.0132 BFGS: 59 16:30:50 -45.415243 0.0153 BFGS: 60 16:30:50 -45.415311 0.0121 BFGS: 61 16:30:50 -45.415329 0.0066 BFGS: 62 16:30:50 -45.415334 0.0060 BFGS: 63 16:30:50 -45.415336 0.0060 BFGS: 64 16:30:50 -45.415310 0.0081 BFGS: 65 16:30:50 -45.415327 0.0117 BFGS: 66 16:30:50 -45.415339 0.0174 BFGS: 67 16:30:51 -45.415428 0.0230 BFGS: 68 16:30:51 -45.415532 0.0237 BFGS: 69 16:30:51 -45.415685 0.0156 BFGS: 70 16:30:51 -45.415772 0.0083 BFGS: 71 16:30:51 -45.415786 0.0073 BFGS: 72 16:30:51 -45.415796 0.0072 BFGS: 73 16:30:52 -45.415822 0.0085 BFGS: 74 16:30:52 -45.415869 0.0122 BFGS: 75 16:30:52 -45.415941 0.0132 BFGS: 76 16:30:52 -45.415998 0.0088 BFGS: 77 16:30:53 -45.416018 0.0028 BFGS: 78 16:30:53 -45.416019 0.0015 BFGS: 79 16:30:53 -45.416020 0.0015 BFGS: 80 16:30:53 -45.416020 0.0015 BFGS: 81 16:30:53 -45.416020 0.0016 BFGS: 82 16:30:53 -45.416021 0.0016 BFGS: 83 16:30:54 -45.416024 0.0016 BFGS: 84 16:30:54 -45.416031 0.0026 BFGS: 85 16:30:54 -45.416044 0.0036 BFGS: 86 16:30:54 -45.416062 0.0039 BFGS: 87 16:30:54 -45.416077 0.0026 BFGS: 88 16:30:54 -45.416081 0.0009 BFGS: 89 16:30:54 -45.416082 0.0001 BFGS: 90 16:30:54 -45.416082 0.0001 BFGS: 91 16:30:54 -45.416082 0.0001 BFGS: 92 16:30:54 -45.416082 0.0001 BFGS: 93 16:30:55 -45.416082 0.0001 BFGS: 94 16:30:55 -45.416082 0.0001 BFGS: 95 16:30:55 -45.416082 0.0002 BFGS: 96 16:30:55 -45.416082 0.0002 BFGS: 97 16:30:55 -45.416082 0.0003 BFGS: 98 16:30:55 -45.416082 0.0003 BFGS: 99 16:30:56 -45.416082 0.0001 BFGS: 100 16:30:56 -45.416082 0.0000 BFGS: 101 16:30:56 -45.416082 0.0000 BFGS: 102 16:30:56 -45.416082 0.0000 BFGS: 103 16:30:57 -45.416082 0.0000 BFGS: 104 16:30:57 -45.416082 0.0000 BFGS: 105 16:30:57 -45.416082 0.0000 BFGS: 106 16:30:57 -45.416082 0.0000 BFGS: 107 16:30:57 -45.416082 0.0000 BFGS: 108 16:30:57 -45.416082 0.0000 BFGS: 109 16:30:57 -45.416082 0.0000 BFGS: 110 16:30:57 -45.416082 0.0000 BFGS: 111 16:30:57 -45.416082 0.0000 BFGS: 112 16:30:57 -45.416082 0.0000 BFGS: 113 16:30:57 -45.416082 0.0000 BFGS: 114 16:30:57 -45.416082 0.0000 BFGS: 115 16:30:58 -45.416082 0.0000 Minimization converged after 115 steps. Maximum force component: 2.866463658707379e-09 eV/Angstrom Maximum stress component: 1.6362763017764726e-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([[4.399859172867297, -2.2010643587991744e-18, -0.10419387497335768], [-3.7118139833112176e-18, 7.3317836383679875, -1.2191096802618724e-18], [-2.2271858204126778, 4.210949701864276e-19, 3.9316091389173464]]) forces = [[-1.28115021e-09 -1.28096453e-10 -4.78521280e-10] [ 1.28115021e-09 -1.28096453e-10 4.78521280e-10] [ 1.06689801e-09 -7.74122078e-10 3.38961765e-10] [-1.06689801e-09 -7.74122078e-10 -3.38961765e-10] [ 9.13922004e-10 -1.33967652e-09 1.33643349e-10] [-9.13922004e-10 -1.33967652e-09 -1.33643349e-10] [ 3.92159656e-10 4.83283763e-11 2.88949115e-10] [-3.92159656e-10 4.83283763e-11 -2.88949115e-10] [-1.40746071e-09 3.19322909e-10 -1.53040725e-09] [ 1.40746071e-09 3.19322909e-10 1.53040725e-09] [-2.86646366e-09 1.87424327e-09 3.48415907e-10] [ 2.86646366e-09 1.87424327e-09 -3.48415907e-10]] stress = [-1.81112538e-13 4.79694964e-12 1.22552237e-11 5.14645485e-30 1.63627630e-11 -7.90283037e-30] energy per atom = -3.7484592905749845 =============================================== 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.