element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:12 -52.767511 6.8485 BFGS: 1 17:01:12 -56.564480 1.2834 BFGS: 2 17:01:12 -56.736169 0.5075 BFGS: 3 17:01:12 -56.782257 0.4593 BFGS: 4 17:01:12 -56.802968 0.6156 BFGS: 5 17:01:12 -56.829739 0.3415 BFGS: 6 17:01:13 -56.853430 0.2919 BFGS: 7 17:01:13 -56.968859 0.4083 BFGS: 8 17:01:13 -57.053921 0.4344 BFGS: 9 17:01:13 -57.125133 0.3795 BFGS: 10 17:01:13 -57.181392 0.3485 BFGS: 11 17:01:13 -57.221182 0.2778 BFGS: 12 17:01:13 -57.245713 0.1901 BFGS: 13 17:01:14 -57.258444 0.1174 BFGS: 14 17:01:14 -57.262749 0.0900 BFGS: 15 17:01:14 -57.264221 0.0881 BFGS: 16 17:01:15 -57.264835 0.0832 BFGS: 17 17:01:15 -57.265431 0.0778 BFGS: 18 17:01:15 -57.266859 0.0683 BFGS: 19 17:01:15 -57.270188 0.1060 BFGS: 20 17:01:16 -57.274627 0.1353 BFGS: 21 17:01:16 -57.279667 0.1523 BFGS: 22 17:01:16 -57.285194 0.1630 BFGS: 23 17:01:16 -57.291077 0.1687 BFGS: 24 17:01:16 -57.297213 0.1718 BFGS: 25 17:01:17 -57.303511 0.1721 BFGS: 26 17:01:17 -57.309905 0.1710 BFGS: 27 17:01:17 -57.316326 0.1679 BFGS: 28 17:01:17 -57.322723 0.1638 BFGS: 29 17:01:17 -57.329034 0.1578 BFGS: 30 17:01:17 -57.335205 0.1509 BFGS: 31 17:01:17 -57.341162 0.1418 BFGS: 32 17:01:17 -57.346833 0.1339 BFGS: 33 17:01:18 -57.352126 0.1262 BFGS: 34 17:01:18 -57.356957 0.1178 BFGS: 35 17:01:18 -57.361249 0.1084 BFGS: 36 17:01:18 -57.364956 0.0982 BFGS: 37 17:01:19 -57.368070 0.0872 BFGS: 38 17:01:19 -57.370624 0.0758 BFGS: 39 17:01:19 -57.372679 0.0644 BFGS: 40 17:01:19 -57.374302 0.0533 BFGS: 41 17:01:19 -57.375558 0.0430 BFGS: 42 17:01:20 -57.376504 0.0336 BFGS: 43 17:01:20 -57.377182 0.0253 BFGS: 44 17:01:20 -57.377629 0.0182 BFGS: 45 17:01:20 -57.377881 0.0152 BFGS: 46 17:01:20 -57.377981 0.0160 BFGS: 47 17:01:20 -57.378069 0.0164 BFGS: 48 17:01:20 -57.378376 0.0178 BFGS: 49 17:01:20 -57.378889 0.0232 BFGS: 50 17:01:21 -57.379694 0.0291 BFGS: 51 17:01:21 -57.380865 0.0346 BFGS: 52 17:01:21 -57.382484 0.0403 BFGS: 53 17:01:21 -57.384668 0.0434 BFGS: 54 17:01:21 -57.387603 0.0398 BFGS: 55 17:01:21 -57.391420 0.0294 BFGS: 56 17:01:22 -57.393515 0.1104 BFGS: 57 17:01:22 -57.394179 0.0336 BFGS: 58 17:01:22 -57.394490 0.0105 BFGS: 59 17:01:22 -57.394560 0.0104 BFGS: 60 17:01:22 -57.394587 0.0113 BFGS: 61 17:01:22 -57.394597 0.0114 BFGS: 62 17:01:22 -57.394609 0.0118 BFGS: 63 17:01:22 -57.394636 0.0123 BFGS: 64 17:01:23 -57.394708 0.0224 BFGS: 65 17:01:23 -57.394888 0.0415 BFGS: 66 17:01:23 -57.395311 0.0691 BFGS: 67 17:01:23 -57.396036 0.0894 BFGS: 68 17:01:24 -57.396811 0.0829 BFGS: 69 17:01:24 -57.397649 0.0554 BFGS: 70 17:01:24 -57.398292 0.0250 BFGS: 71 17:01:24 -57.398437 0.0212 BFGS: 72 17:01:24 -57.398491 0.0078 BFGS: 73 17:01:25 -57.398487 0.0202 BFGS: 74 17:01:25 -57.398517 0.0086 BFGS: 75 17:01:25 -57.398526 0.0080 BFGS: 76 17:01:25 -57.398603 0.0177 BFGS: 77 17:01:26 -57.398685 0.0217 BFGS: 78 17:01:26 -57.398941 0.0217 BFGS: 79 17:01:26 -57.399328 0.0129 BFGS: 80 17:01:26 -57.399820 0.0219 BFGS: 81 17:01:26 -57.400462 0.0345 BFGS: 82 17:01:27 -57.401155 0.0466 BFGS: 83 17:01:27 -57.401994 0.0564 BFGS: 84 17:01:27 -57.402448 0.0602 BFGS: 85 17:01:27 -57.402943 0.0409 BFGS: 86 17:01:28 -57.403261 0.0315 BFGS: 87 17:01:28 -57.403558 0.0264 BFGS: 88 17:01:28 -57.403781 0.0289 BFGS: 89 17:01:28 -57.403971 0.0276 BFGS: 90 17:01:28 -57.403965 0.0589 BFGS: 91 17:01:28 -57.404106 0.0388 BFGS: 92 17:01:29 -57.404124 0.0096 BFGS: 93 17:01:29 -57.404200 0.0126 BFGS: 94 17:01:29 -57.404315 0.0436 BFGS: 95 17:01:30 -57.404393 0.0349 BFGS: 96 17:01:30 -57.404480 0.0190 BFGS: 97 17:01:30 -57.404516 0.0029 BFGS: 98 17:01:30 -57.404524 0.0110 BFGS: 99 17:01:31 -57.404532 0.0077 BFGS: 100 17:01:31 -57.404534 0.0037 BFGS: 101 17:01:31 -57.404536 0.0017 BFGS: 102 17:01:31 -57.404537 0.0018 BFGS: 103 17:01:31 -57.404539 0.0022 BFGS: 104 17:01:32 -57.404541 0.0041 BFGS: 105 17:01:32 -57.404546 0.0073 BFGS: 106 17:01:32 -57.404559 0.0115 BFGS: 107 17:01:32 -57.404586 0.0172 BFGS: 108 17:01:32 -57.404643 0.0248 BFGS: 109 17:01:33 -57.404756 0.0389 BFGS: 110 17:01:33 -57.404761 0.0672 BFGS: 111 17:01:33 -57.404942 0.0047 BFGS: 112 17:01:33 -57.405015 0.0068 BFGS: 113 17:01:34 -57.405032 0.0337 BFGS: 114 17:01:34 -57.405067 0.0100 BFGS: 115 17:01:34 -57.405085 0.0074 BFGS: 116 17:01:34 -57.405118 0.0114 BFGS: 117 17:01:35 -57.405130 0.0032 BFGS: 118 17:01:35 -57.405136 0.0022 BFGS: 119 17:01:35 -57.405137 0.0019 BFGS: 120 17:01:35 -57.405138 0.0018 BFGS: 121 17:01:36 -57.405140 0.0020 BFGS: 122 17:01:36 -57.405142 0.0038 BFGS: 123 17:01:36 -57.405147 0.0049 BFGS: 124 17:01:36 -57.405154 0.0105 BFGS: 125 17:01:36 -57.405167 0.0131 BFGS: 126 17:01:37 -57.405193 0.0220 BFGS: 127 17:01:37 -57.405246 0.0272 BFGS: 128 17:01:37 -57.405351 0.0294 BFGS: 129 17:01:37 -57.405476 0.0265 BFGS: 130 17:01:38 -57.405605 0.0169 BFGS: 131 17:01:38 -57.405653 0.0141 BFGS: 132 17:01:38 -57.405668 0.0078 BFGS: 133 17:01:38 -57.405678 0.0027 BFGS: 134 17:01:39 -57.405679 0.0017 BFGS: 135 17:01:39 -57.405679 0.0007 BFGS: 136 17:01:39 -57.405679 0.0013 BFGS: 137 17:01:40 -57.405679 0.0007 BFGS: 138 17:01:40 -57.405679 0.0007 BFGS: 139 17:01:40 -57.405680 0.0008 BFGS: 140 17:01:40 -57.405680 0.0009 BFGS: 141 17:01:41 -57.405680 0.0015 BFGS: 142 17:01:41 -57.405681 0.0026 BFGS: 143 17:01:41 -57.405683 0.0041 BFGS: 144 17:01:41 -57.405689 0.0063 BFGS: 145 17:01:41 -57.405702 0.0086 BFGS: 146 17:01:42 -57.405722 0.0098 BFGS: 147 17:01:42 -57.405741 0.0079 BFGS: 148 17:01:42 -57.405751 0.0161 BFGS: 149 17:01:42 -57.405760 0.0025 BFGS: 150 17:01:43 -57.405769 0.0030 BFGS: 151 17:01:43 -57.405773 0.0037 BFGS: 152 17:01:43 -57.405774 0.0009 BFGS: 153 17:01:43 -57.405774 0.0009 BFGS: 154 17:01:43 -57.405774 0.0008 BFGS: 155 17:01:44 -57.405775 0.0009 BFGS: 156 17:01:44 -57.405776 0.0012 BFGS: 157 17:01:44 -57.405778 0.0021 BFGS: 158 17:01:44 -57.405784 0.0043 BFGS: 159 17:01:44 -57.405797 0.0076 BFGS: 160 17:01:45 -57.405821 0.0124 BFGS: 161 17:01:45 -57.405854 0.0138 BFGS: 162 17:01:45 -57.405890 0.0105 BFGS: 163 17:01:45 -57.405915 0.0077 BFGS: 164 17:01:45 -57.405930 0.0312 BFGS: 165 17:01:45 -57.405947 0.0122 BFGS: 166 17:01:46 -57.405961 0.0114 BFGS: 167 17:01:46 -57.405982 0.0212 BFGS: 168 17:01:46 -57.406003 0.0132 BFGS: 169 17:01:46 -57.406028 0.0140 BFGS: 170 17:01:47 -57.406044 0.0104 BFGS: 171 17:01:47 -57.406042 0.0215 BFGS: 172 17:01:47 -57.406055 0.0034 BFGS: 173 17:01:47 -57.406058 0.0037 BFGS: 174 17:01:47 -57.406060 0.0143 BFGS: 175 17:01:48 -57.406065 0.0050 BFGS: 176 17:01:48 -57.406068 0.0035 BFGS: 177 17:01:48 -57.406078 0.0061 BFGS: 178 17:01:48 -57.406082 0.0035 BFGS: 179 17:01:49 -57.406083 0.0023 BFGS: 180 17:01:49 -57.406084 0.0011 BFGS: 181 17:01:49 -57.406084 0.0038 BFGS: 182 17:01:49 -57.406084 0.0003 BFGS: 183 17:01:49 -57.406084 0.0005 BFGS: 184 17:01:50 -57.406084 0.0004 BFGS: 185 17:01:50 -57.406085 0.0004 BFGS: 186 17:01:50 -57.406085 0.0003 BFGS: 187 17:01:51 -57.406085 0.0002 BFGS: 188 17:01:51 -57.406085 0.0000 BFGS: 189 17:01:51 -57.406085 0.0000 BFGS: 190 17:01:51 -57.406085 0.0000 BFGS: 191 17:01:51 -57.406085 0.0000 BFGS: 192 17:01:52 -57.406085 0.0000 BFGS: 193 17:01:52 -57.406085 0.0000 BFGS: 194 17:01:52 -57.406085 0.0000 Minimization converged after 194 steps. Maximum force component: 1.918962199218452e-09 eV/Angstrom Maximum stress component: 1.3448030694416006e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90717119 0.57114145 0.7780967 ] [0.59282881 0.42885855 0.2780967 ] [0.09282881 0.07114145 0.7219033 ] [0.40717119 0.92885855 0.2219033 ] [0.09282881 0.42885855 0.2219033 ] [0.40717119 0.57114145 0.7219033 ] [0.90717119 0.92885855 0.2780967 ] [0.59282881 0.07114145 0.7780967 ] [0.87773947 0.68832127 0.8697837 ] [0.62226053 0.31167873 0.3697837 ] [0.12226053 0.18832127 0.6302163 ] [0.37773947 0.81167873 0.1302163 ] [0.12226053 0.31167873 0.1302163 ] [0.37773947 0.68832127 0.6302163 ] [0.87773947 0.81167873 0.3697837 ] [0.62226053 0.18832127 0.8697837 ] [0.77532621 0.65055757 0.97139193] [0.72467379 0.34944243 0.47139193] [0.22467379 0.15055757 0.52860807] [0.27532621 0.84944243 0.02860807] [0.22467379 0.34944243 0.02860807] [0.27532621 0.65055757 0.52860807] [0.77532621 0.84944243 0.47139193] [0.72467379 0.15055757 0.97139193]] cellpar = Cell([[7.393255880790425, -7.771530974837696e-36, 0.0], [9.340379355398843e-37, 7.423055050703198, 0.0], [0.0, 0.0, 8.90625063339357]]) forces = [[-3.68876294e-10 5.00936406e-10 7.93109726e-10] [ 3.68876294e-10 -5.00936406e-10 7.93109726e-10] [ 3.68876294e-10 5.00936406e-10 -7.93109726e-10] [-3.68876294e-10 -5.00936406e-10 -7.93109726e-10] [ 3.68876294e-10 -5.00936406e-10 -7.93109726e-10] [-3.68876294e-10 5.00936406e-10 -7.93109726e-10] [-3.68876294e-10 -5.00936406e-10 7.93109726e-10] [ 3.68876294e-10 5.00936406e-10 7.93109726e-10] [ 1.38324243e-09 1.53384876e-10 -1.91896220e-09] [-1.38324243e-09 -1.53384876e-10 -1.91896220e-09] [-1.38324243e-09 1.53384876e-10 1.91896220e-09] [ 1.38324243e-09 -1.53384876e-10 1.91896220e-09] [-1.38324243e-09 -1.53384876e-10 1.91896220e-09] [ 1.38324243e-09 1.53384876e-10 1.91896220e-09] [ 1.38324243e-09 -1.53384876e-10 -1.91896220e-09] [-1.38324243e-09 1.53384876e-10 -1.91896220e-09] [-1.01501950e-09 -6.35293727e-10 1.09949934e-09] [ 1.01501950e-09 6.35293727e-10 1.09949934e-09] [ 1.01501950e-09 -6.35293727e-10 -1.09949934e-09] [-1.01501950e-09 6.35293727e-10 -1.09949934e-09] [ 1.01501950e-09 6.35293727e-10 -1.09949934e-09] [-1.01501950e-09 -6.35293727e-10 -1.09949934e-09] [-1.01501950e-09 6.35293727e-10 1.09949934e-09] [ 1.01501950e-09 -6.35293727e-10 1.09949934e-09]] stress = [-1.34480307e-11 5.43557743e-12 -4.81122125e-12 0.00000000e+00 0.00000000e+00 -1.43741448e-32] energy per atom = -2.3047871511633176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0