element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 01:32:18 -1372.128834 3.193578 BFGS: 1 01:32:18 -1376.265766 1.605235 BFGS: 2 01:32:19 -1377.925250 0.277272 BFGS: 3 01:32:19 -1377.963060 0.197029 BFGS: 4 01:32:20 -1377.995011 0.174811 BFGS: 5 01:32:20 -1378.003106 0.184213 BFGS: 6 01:32:21 -1378.013291 0.194347 BFGS: 7 01:32:22 -1378.017345 0.193611 BFGS: 8 01:32:22 -1378.015363 0.188471 BFGS: 9 01:32:22 -1378.025502 0.176444 BFGS: 10 01:32:23 -1378.042012 0.179607 BFGS: 11 01:32:24 -1378.059279 0.203609 BFGS: 12 01:32:25 -1378.077796 0.211058 BFGS: 13 01:32:26 -1378.096407 0.206776 BFGS: 14 01:32:27 -1378.107094 0.193456 BFGS: 15 01:32:28 -1378.117323 0.173556 BFGS: 16 01:32:29 -1378.133011 0.148592 BFGS: 17 01:32:30 -1378.145316 0.119108 BFGS: 18 01:32:31 -1378.155209 0.086054 BFGS: 19 01:32:32 -1378.161697 0.049797 BFGS: 20 01:32:33 -1378.164370 0.009973 BFGS: 21 01:32:35 -1378.164549 0.002182 BFGS: 22 01:32:36 -1378.164556 0.000995 BFGS: 23 01:32:37 -1378.164507 0.000032 BFGS: 24 01:32:39 -1378.164457 0.000007 BFGS: 25 01:32:40 -1378.164483 0.000001 BFGS: 26 01:32:42 -1378.164482 0.000000 BFGS: 27 01:32:43 -1378.164512 0.000001 BFGS: 28 01:32:45 -1378.164482 0.000000 BFGS: 29 01:32:46 -1378.164482 0.000000 BFGS: 30 01:32:47 -1378.164502 0.000001 BFGS: 31 01:32:48 -1378.164492 0.000000 BFGS: 32 01:32:49 -1378.164481 0.000000 BFGS: 33 01:32:50 -1378.164482 0.000000 BFGS: 34 01:32:52 -1378.164482 0.000000 BFGS: 35 01:32:53 -1378.164482 0.000000 BFGS: 36 01:32:55 -1378.164482 0.000000 BFGS: 37 01:32:56 -1378.164501 0.000001 BFGS: 38 01:32:57 -1378.164482 0.000000 BFGS: 39 01:32:59 -1378.164482 0.000000 BFGS: 40 01:33:00 -1378.164482 0.000000 BFGS: 41 01:33:02 -1378.164482 0.000000 BFGS: 42 01:33:03 -1378.164482 0.000000 BFGS: 43 01:33:05 -1378.164501 0.000001 BFGS: 44 01:33:07 -1378.164482 0.000000 BFGS: 45 01:33:08 -1378.164482 0.000000 BFGS: 46 01:33:10 -1378.164482 0.000000 BFGS: 47 01:33:11 -1378.164482 0.000000 BFGS: 48 01:33:12 -1378.164482 0.000000 BFGS: 49 01:33:14 -1378.164501 0.000001 BFGS: 50 01:33:15 -1378.164482 0.000000 BFGS: 51 01:33:16 -1378.164482 0.000000 BFGS: 52 01:33:18 -1378.164482 0.000000 BFGS: 53 01:33:19 -1378.164482 0.000000 BFGS: 54 01:33:21 -1378.164482 0.000000 BFGS: 55 01:33:22 -1378.164501 0.000001 BFGS: 56 01:33:23 -1378.164482 0.000000 BFGS: 57 01:33:25 -1378.164482 0.000000 BFGS: 58 01:33:26 -1378.164482 0.000000 BFGS: 59 01:33:27 -1378.164482 0.000000 BFGS: 60 01:33:29 -1378.164501 0.000001 BFGS: 61 01:33:30 -1378.164482 0.000000 BFGS: 62 01:33:32 -1378.164482 0.000000 BFGS: 63 01:33:33 -1378.164482 0.000000 BFGS: 64 01:33:33 -1378.164482 0.000000 BFGS: 65 01:33:34 -1378.164482 0.000000 BFGS: 66 01:33:35 -1378.164501 0.000001 BFGS: 67 01:33:35 -1378.164482 0.000000 BFGS: 68 01:33:36 -1378.164482 0.000000 BFGS: 69 01:33:36 -1378.164482 0.000000 BFGS: 70 01:33:37 -1378.164482 0.000000 BFGS: 71 01:33:37 -1378.164482 0.000000 BFGS: 72 01:33:38 -1378.164501 0.000001 BFGS: 73 01:33:38 -1378.164482 0.000000 BFGS: 74 01:33:39 -1378.164482 0.000000 BFGS: 75 01:33:40 -1378.164482 0.000000 BFGS: 76 01:33:41 -1378.164482 0.000000 BFGS: 77 01:33:41 -1378.164482 0.000000 BFGS: 78 01:33:42 -1378.164501 0.000001 BFGS: 79 01:33:43 -1378.164482 0.000000 BFGS: 80 01:33:44 -1378.164482 0.000000 BFGS: 81 01:33:45 -1378.164482 0.000000 BFGS: 82 01:33:46 -1378.164482 0.000000 BFGS: 83 01:33:47 -1378.164501 0.000001 BFGS: 84 01:33:49 -1378.164482 0.000000 BFGS: 85 01:33:50 -1378.164482 0.000000 BFGS: 86 01:33:51 -1378.164482 0.000000 BFGS: 87 01:33:52 -1378.164482 0.000000 BFGS: 88 01:33:54 -1378.164482 0.000000 BFGS: 89 01:33:55 -1378.164501 0.000001 BFGS: 90 01:33:56 -1378.164482 0.000000 BFGS: 91 01:33:57 -1378.164482 0.000000 BFGS: 92 01:33:58 -1378.164482 0.000000 BFGS: 93 01:33:59 -1378.164482 0.000000 BFGS: 94 01:34:00 -1378.164482 0.000000 BFGS: 95 01:34:01 -1378.164501 0.000001 BFGS: 96 01:34:02 -1378.164482 0.000000 BFGS: 97 01:34:03 -1378.164482 0.000000 BFGS: 98 01:34:03 -1378.164482 0.000000 BFGS: 99 01:34:04 -1378.164482 0.000000 BFGS: 100 01:34:05 -1378.164482 0.000000 BFGS: 101 01:34:06 -1378.164501 0.000001 BFGS: 102 01:34:07 -1378.164482 0.000000 BFGS: 103 01:34:08 -1378.164482 0.000000 BFGS: 104 01:34:09 -1378.164482 0.000000 BFGS: 105 01:34:10 -1378.164482 0.000000 BFGS: 106 01:34:11 -1378.164501 0.000001 BFGS: 107 01:34:12 -1378.164482 0.000000 BFGS: 108 01:34:13 -1378.164482 0.000000 BFGS: 109 01:34:14 -1378.164482 0.000000 BFGS: 110 01:34:15 -1378.164482 0.000000 BFGS: 111 01:34:16 -1378.164482 0.000000 BFGS: 112 01:34:16 -1378.164501 0.000001 BFGS: 113 01:34:17 -1378.164482 0.000000 BFGS: 114 01:34:18 -1378.164482 0.000000 BFGS: 115 01:34:19 -1378.164482 0.000000 BFGS: 116 01:34:20 -1378.164482 0.000000 BFGS: 117 01:34:20 -1378.164482 0.000000 BFGS: 118 01:34:21 -1378.164501 0.000001 BFGS: 119 01:34:22 -1378.164482 0.000000 BFGS: 120 01:34:23 -1378.164482 0.000000 BFGS: 121 01:34:24 -1378.164482 0.000000 BFGS: 122 01:34:25 -1378.164482 0.000000 BFGS: 123 01:34:26 -1378.164482 0.000000 BFGS: 124 01:34:28 -1378.164501 0.000001 BFGS: 125 01:34:29 -1378.164482 0.000000 BFGS: 126 01:34:30 -1378.164482 0.000000 BFGS: 127 01:34:32 -1378.164482 0.000000 BFGS: 128 01:34:33 -1378.164482 0.000000 BFGS: 129 01:34:34 -1378.164501 0.000001 BFGS: 130 01:34:35 -1378.164482 0.000000 BFGS: 131 01:34:37 -1378.164482 0.000000 BFGS: 132 01:34:38 -1378.164482 0.000000 BFGS: 133 01:34:39 -1378.164482 0.000000 BFGS: 134 01:34:40 -1378.164482 0.000000 BFGS: 135 01:34:41 -1378.164501 0.000001 BFGS: 136 01:34:41 -1378.164482 0.000000 BFGS: 137 01:34:42 -1378.164482 0.000000 BFGS: 138 01:34:43 -1378.164482 0.000000 BFGS: 139 01:34:44 -1378.164482 0.000000 BFGS: 140 01:34:45 -1378.164482 0.000000 BFGS: 141 01:34:45 -1378.164501 0.000001 BFGS: 142 01:34:46 -1378.164482 0.000000 BFGS: 143 01:34:46 -1378.164482 0.000000 BFGS: 144 01:34:47 -1378.164482 0.000000 BFGS: 145 01:34:47 -1378.164482 0.000000 BFGS: 146 01:34:47 -1378.164482 0.000000 BFGS: 147 01:34:48 -1378.164501 0.000001 BFGS: 148 01:34:48 -1378.164482 0.000000 BFGS: 149 01:34:49 -1378.164482 0.000000 BFGS: 150 01:34:50 -1378.164482 0.000000 BFGS: 151 01:34:50 -1378.164482 0.000000 BFGS: 152 01:34:50 -1378.164501 0.000001 BFGS: 153 01:34:51 -1378.164482 0.000000 BFGS: 154 01:34:51 -1378.164482 0.000000 BFGS: 155 01:34:52 -1378.164482 0.000000 BFGS: 156 01:34:54 -1378.164482 0.000000 BFGS: 157 01:34:54 -1378.164482 0.000000 BFGS: 158 01:34:55 -1378.164501 0.000001 BFGS: 159 01:34:56 -1378.164482 0.000000 BFGS: 160 01:34:56 -1378.164482 0.000000 BFGS: 161 01:34:57 -1378.164482 0.000000 BFGS: 162 01:34:58 -1378.164482 0.000000 BFGS: 163 01:34:59 -1378.164482 0.000000 BFGS: 164 01:34:59 -1378.164501 0.000001 BFGS: 165 01:35:00 -1378.164482 0.000000 BFGS: 166 01:35:01 -1378.164482 0.000000 BFGS: 167 01:35:02 -1378.164482 0.000000 BFGS: 168 01:35:03 -1378.164482 0.000000 BFGS: 169 01:35:04 -1378.164482 0.000000 BFGS: 170 01:35:05 -1378.164501 0.000001 BFGS: 171 01:35:05 -1378.164482 0.000000 BFGS: 172 01:35:06 -1378.164482 0.000000 BFGS: 173 01:35:07 -1378.164482 0.000000 BFGS: 174 01:35:09 -1378.164482 0.000000 BFGS: 175 01:35:10 -1378.164501 0.000001 BFGS: 176 01:35:11 -1378.164482 0.000000 BFGS: 177 01:35:11 -1378.164482 0.000000 BFGS: 178 01:35:12 -1378.164482 0.000000 BFGS: 179 01:35:13 -1378.164482 0.000000 BFGS: 180 01:35:14 -1378.164482 0.000000 BFGS: 181 01:35:15 -1378.164501 0.000001 BFGS: 182 01:35:16 -1378.164482 0.000000 BFGS: 183 01:35:17 -1378.164482 0.000000 BFGS: 184 01:35:18 -1378.164482 0.000000 BFGS: 185 01:35:20 -1378.164482 0.000000 BFGS: 186 01:35:20 -1378.164482 0.000000 BFGS: 187 01:35:21 -1378.164501 0.000001 BFGS: 188 01:35:22 -1378.164482 0.000000 BFGS: 189 01:35:23 -1378.164482 0.000000 BFGS: 190 01:35:23 -1378.164482 0.000000 BFGS: 191 01:35:24 -1378.164482 0.000000 BFGS: 192 01:35:24 -1378.164482 0.000000 BFGS: 193 01:35:25 -1378.164501 0.000001 BFGS: 194 01:35:25 -1378.164482 0.000000 BFGS: 195 01:35:26 -1378.164482 0.000000 BFGS: 196 01:35:27 -1378.164482 0.000000 BFGS: 197 01:35:27 -1378.164482 0.000000 BFGS: 198 01:35:28 -1378.164501 0.000001 BFGS: 199 01:35:29 -1378.164482 0.000000 BFGS: 200 01:35:29 -1378.164482 0.000000 BFGS: 201 01:35:30 -1378.164482 0.000000 BFGS: 202 01:35:30 -1378.164482 0.000000 BFGS: 203 01:35:31 -1378.164482 0.000000 BFGS: 204 01:35:31 -1378.164501 0.000001 BFGS: 205 01:35:32 -1378.164482 0.000000 BFGS: 206 01:35:32 -1378.164482 0.000000 BFGS: 207 01:35:33 -1378.164482 0.000000 BFGS: 208 01:35:33 -1378.164482 0.000000 BFGS: 209 01:35:34 -1378.164482 0.000000 BFGS: 210 01:35:35 -1378.164501 0.000001 BFGS: 211 01:35:35 -1378.164482 0.000000 BFGS: 212 01:35:36 -1378.164482 0.000000 BFGS: 213 01:35:37 -1378.164482 0.000000 BFGS: 214 01:35:38 -1378.164482 0.000000 BFGS: 215 01:35:38 -1378.164482 0.000000 BFGS: 216 01:35:39 -1378.164501 0.000001 BFGS: 217 01:35:40 -1378.164482 0.000000 BFGS: 218 01:35:41 -1378.164482 0.000000 BFGS: 219 01:35:42 -1378.164482 0.000000 BFGS: 220 01:35:43 -1378.164482 0.000000 BFGS: 221 01:35:44 -1378.164501 0.000001 BFGS: 222 01:35:45 -1378.164482 0.000000 BFGS: 223 01:35:45 -1378.164482 0.000000 BFGS: 224 01:35:46 -1378.164482 0.000000 BFGS: 225 01:35:47 -1378.164482 0.000000 BFGS: 226 01:35:47 -1378.164482 0.000000 BFGS: 227 01:35:48 -1378.164501 0.000001 BFGS: 228 01:35:49 -1378.164482 0.000000 BFGS: 229 01:35:49 -1378.164482 0.000000 BFGS: 230 01:35:50 -1378.164482 0.000000 BFGS: 231 01:35:51 -1378.164482 0.000000 BFGS: 232 01:35:52 -1378.164482 0.000000 BFGS: 233 01:35:52 -1378.164501 0.000001 BFGS: 234 01:35:53 -1378.164482 0.000000 BFGS: 235 01:35:54 -1378.164482 0.000000 BFGS: 236 01:35:55 -1378.164482 0.000000 BFGS: 237 01:35:56 -1378.164482 0.000000 BFGS: 238 01:35:57 -1378.164482 0.000000 BFGS: 239 01:35:58 -1378.164501 0.000001 BFGS: 240 01:35:59 -1378.164482 0.000000 BFGS: 241 01:35:59 -1378.164482 0.000000 BFGS: 242 01:36:00 -1378.164482 0.000000 BFGS: 243 01:36:01 -1378.164482 0.000000 BFGS: 244 01:36:02 -1378.164501 0.000001 BFGS: 245 01:36:03 -1378.164482 0.000000 BFGS: 246 01:36:03 -1378.164482 0.000000 BFGS: 247 01:36:04 -1378.164482 0.000000 BFGS: 248 01:36:05 -1378.164482 0.000000 BFGS: 249 01:36:06 -1378.164482 0.000000 BFGS: 250 01:36:07 -1378.164501 0.000001 BFGS: 251 01:36:07 -1378.164482 0.000000 BFGS: 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03:39:40 -1378.164482 0.000000 BFGS: 9747 03:39:41 -1378.164482 0.000000 BFGS: 9748 03:39:41 -1378.164482 0.000000 BFGS: 9749 03:39:42 -1378.164501 0.000001 BFGS: 9750 03:39:43 -1378.164482 0.000000 BFGS: 9751 03:39:44 -1378.164482 0.000000 BFGS: 9752 03:39:45 -1378.164482 0.000000 BFGS: 9753 03:39:45 -1378.164482 0.000000 BFGS: 9754 03:39:46 -1378.164482 0.000000 BFGS: 9755 03:39:47 -1378.164501 0.000001 BFGS: 9756 03:39:47 -1378.164482 0.000000 BFGS: 9757 03:39:48 -1378.164482 0.000000 BFGS: 9758 03:39:49 -1378.164482 0.000000 BFGS: 9759 03:39:49 -1378.164482 0.000000 BFGS: 9760 03:39:50 -1378.164482 0.000000 BFGS: 9761 03:39:50 -1378.164501 0.000001 BFGS: 9762 03:39:51 -1378.164482 0.000000 BFGS: 9763 03:39:52 -1378.164482 0.000000 BFGS: 9764 03:39:52 -1378.164482 0.000000 BFGS: 9765 03:39:53 -1378.164482 0.000000 BFGS: 9766 03:39:53 -1378.164501 0.000001 BFGS: 9767 03:39:54 -1378.164482 0.000000 BFGS: 9768 03:39:54 -1378.164482 0.000000 BFGS: 9769 03:39:55 -1378.164482 0.000000 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-1378.164482 0.000000 BFGS: 9818 03:40:35 -1378.164501 0.000001 BFGS: 9819 03:40:36 -1378.164482 0.000000 BFGS: 9820 03:40:37 -1378.164482 0.000000 BFGS: 9821 03:40:38 -1378.164482 0.000000 BFGS: 9822 03:40:38 -1378.164482 0.000000 BFGS: 9823 03:40:39 -1378.164482 0.000000 BFGS: 9824 03:40:40 -1378.164501 0.000001 BFGS: 9825 03:40:41 -1378.164482 0.000000 BFGS: 9826 03:40:42 -1378.164482 0.000000 BFGS: 9827 03:40:43 -1378.164482 0.000000 BFGS: 9828 03:40:44 -1378.164482 0.000000 BFGS: 9829 03:40:45 -1378.164482 0.000000 BFGS: 9830 03:40:46 -1378.164501 0.000001 BFGS: 9831 03:40:47 -1378.164482 0.000000 BFGS: 9832 03:40:48 -1378.164482 0.000000 BFGS: 9833 03:40:49 -1378.164482 0.000000 BFGS: 9834 03:40:50 -1378.164482 0.000000 BFGS: 9835 03:40:51 -1378.164501 0.000001 BFGS: 9836 03:40:52 -1378.164482 0.000000 BFGS: 9837 03:40:53 -1378.164482 0.000000 BFGS: 9838 03:40:54 -1378.164482 0.000000 BFGS: 9839 03:40:55 -1378.164482 0.000000 BFGS: 9840 03:40:56 -1378.164482 0.000000 BFGS: 9841 03:40:57 -1378.164501 0.000001 BFGS: 9842 03:40:58 -1378.164482 0.000000 BFGS: 9843 03:40:59 -1378.164482 0.000000 BFGS: 9844 03:41:00 -1378.164482 0.000000 BFGS: 9845 03:41:01 -1378.164482 0.000000 BFGS: 9846 03:41:02 -1378.164482 0.000000 BFGS: 9847 03:41:03 -1378.164501 0.000001 BFGS: 9848 03:41:04 -1378.164482 0.000000 BFGS: 9849 03:41:04 -1378.164482 0.000000 BFGS: 9850 03:41:05 -1378.164482 0.000000 BFGS: 9851 03:41:06 -1378.164482 0.000000 BFGS: 9852 03:41:06 -1378.164482 0.000000 BFGS: 9853 03:41:07 -1378.164501 0.000001 BFGS: 9854 03:41:08 -1378.164482 0.000000 BFGS: 9855 03:41:08 -1378.164482 0.000000 BFGS: 9856 03:41:09 -1378.164482 0.000000 BFGS: 9857 03:41:10 -1378.164482 0.000000 BFGS: 9858 03:41:11 -1378.164501 0.000001 BFGS: 9859 03:41:12 -1378.164482 0.000000 BFGS: 9860 03:41:13 -1378.164482 0.000000 BFGS: 9861 03:41:14 -1378.164482 0.000000 BFGS: 9862 03:41:15 -1378.164482 0.000000 BFGS: 9863 03:41:16 -1378.164482 0.000000 BFGS: 9864 03:41:17 -1378.164501 0.000001 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-1378.164482 0.000000 BFGS: 9913 03:41:59 -1378.164482 0.000000 BFGS: 9914 03:42:00 -1378.164482 0.000000 BFGS: 9915 03:42:01 -1378.164482 0.000000 BFGS: 9916 03:42:02 -1378.164501 0.000001 BFGS: 9917 03:42:03 -1378.164482 0.000000 BFGS: 9918 03:42:05 -1378.164482 0.000000 BFGS: 9919 03:42:06 -1378.164482 0.000000 BFGS: 9920 03:42:07 -1378.164482 0.000000 BFGS: 9921 03:42:08 -1378.164482 0.000000 BFGS: 9922 03:42:09 -1378.164501 0.000001 BFGS: 9923 03:42:09 -1378.164482 0.000000 BFGS: 9924 03:42:10 -1378.164482 0.000000 BFGS: 9925 03:42:11 -1378.164482 0.000000 BFGS: 9926 03:42:12 -1378.164482 0.000000 BFGS: 9927 03:42:13 -1378.164501 0.000001 BFGS: 9928 03:42:14 -1378.164482 0.000000 BFGS: 9929 03:42:15 -1378.164482 0.000000 BFGS: 9930 03:42:16 -1378.164482 0.000000 BFGS: 9931 03:42:18 -1378.164482 0.000000 BFGS: 9932 03:42:18 -1378.164482 0.000000 BFGS: 9933 03:42:19 -1378.164501 0.000001 BFGS: 9934 03:42:21 -1378.164482 0.000000 BFGS: 9935 03:42:22 -1378.164482 0.000000 BFGS: 9936 03:42:23 -1378.164482 0.000000 BFGS: 9937 03:42:23 -1378.164482 0.000000 BFGS: 9938 03:42:24 -1378.164482 0.000000 BFGS: 9939 03:42:25 -1378.164501 0.000001 BFGS: 9940 03:42:26 -1378.164482 0.000000 BFGS: 9941 03:42:26 -1378.164482 0.000000 BFGS: 9942 03:42:27 -1378.164482 0.000000 BFGS: 9943 03:42:28 -1378.164482 0.000000 BFGS: 9944 03:42:29 -1378.164482 0.000000 BFGS: 9945 03:42:29 -1378.164501 0.000001 BFGS: 9946 03:42:30 -1378.164482 0.000000 BFGS: 9947 03:42:31 -1378.164482 0.000000 BFGS: 9948 03:42:32 -1378.164482 0.000000 BFGS: 9949 03:42:33 -1378.164482 0.000000 BFGS: 9950 03:42:34 -1378.164501 0.000001 BFGS: 9951 03:42:34 -1378.164482 0.000000 BFGS: 9952 03:42:35 -1378.164482 0.000000 BFGS: 9953 03:42:36 -1378.164482 0.000000 BFGS: 9954 03:42:36 -1378.164482 0.000000 BFGS: 9955 03:42:37 -1378.164482 0.000000 BFGS: 9956 03:42:38 -1378.164501 0.000001 BFGS: 9957 03:42:38 -1378.164482 0.000000 BFGS: 9958 03:42:39 -1378.164482 0.000000 BFGS: 9959 03:42:39 -1378.164482 0.000000 BFGS: 9960 03:42:40 -1378.164482 0.000000 BFGS: 9961 03:42:40 -1378.164482 0.000000 BFGS: 9962 03:42:41 -1378.164501 0.000001 BFGS: 9963 03:42:41 -1378.164482 0.000000 BFGS: 9964 03:42:42 -1378.164482 0.000000 BFGS: 9965 03:42:43 -1378.164482 0.000000 BFGS: 9966 03:42:44 -1378.164482 0.000000 BFGS: 9967 03:42:45 -1378.164482 0.000000 BFGS: 9968 03:42:46 -1378.164501 0.000001 BFGS: 9969 03:42:48 -1378.164482 0.000000 BFGS: 9970 03:42:49 -1378.164482 0.000000 BFGS: 9971 03:42:49 -1378.164482 0.000000 BFGS: 9972 03:42:50 -1378.164482 0.000000 BFGS: 9973 03:42:51 -1378.164501 0.000001 BFGS: 9974 03:42:52 -1378.164482 0.000000 BFGS: 9975 03:42:53 -1378.164482 0.000000 BFGS: 9976 03:42:54 -1378.164482 0.000000 BFGS: 9977 03:42:55 -1378.164482 0.000000 BFGS: 9978 03:42:56 -1378.164482 0.000000 BFGS: 9979 03:42:57 -1378.164501 0.000001 BFGS: 9980 03:42:58 -1378.164482 0.000000 BFGS: 9981 03:42:59 -1378.164482 0.000000 BFGS: 9982 03:43:00 -1378.164482 0.000000 BFGS: 9983 03:43:01 -1378.164482 0.000000 BFGS: 9984 03:43:02 -1378.164482 0.000000 BFGS: 9985 03:43:03 -1378.164501 0.000001 BFGS: 9986 03:43:04 -1378.164482 0.000000 BFGS: 9987 03:43:05 -1378.164482 0.000000 BFGS: 9988 03:43:06 -1378.164482 0.000000 BFGS: 9989 03:43:07 -1378.164482 0.000000 BFGS: 9990 03:43:08 -1378.164482 0.000000 BFGS: 9991 03:43:09 -1378.164501 0.000001 BFGS: 9992 03:43:10 -1378.164482 0.000000 BFGS: 9993 03:43:10 -1378.164482 0.000000 BFGS: 9994 03:43:11 -1378.164482 0.000000 BFGS: 9995 03:43:12 -1378.164482 0.000000 BFGS: 9996 03:43:12 -1378.164501 0.000001 BFGS: 9997 03:43:13 -1378.164482 0.000000 BFGS: 9998 03:43:14 -1378.164482 0.000000 BFGS: 9999 03:43:15 -1378.164482 0.000000 BFGS: 10000 03:43:16 -1378.164482 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0830164720590034e-07 eV/Angstrom Maximum stress component: 2.2984677398129013e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.56728605e-01 1.56728605e-01] [7.50000000e-01 3.43271395e-01 1.56728605e-01] [7.50000000e-01 6.56728605e-01 8.43271395e-01] [2.50000000e-01 3.43271395e-01 8.43271395e-01] [1.56728605e-01 2.50000000e-01 6.56728605e-01] [1.56728605e-01 7.50000000e-01 3.43271395e-01] [8.43271395e-01 7.50000000e-01 6.56728605e-01] [8.43271395e-01 2.50000000e-01 3.43271395e-01] [6.56728605e-01 1.56728605e-01 2.50000000e-01] [3.43271395e-01 1.56728605e-01 7.50000000e-01] [6.56728605e-01 8.43271395e-01 7.50000000e-01] [3.43271395e-01 8.43271395e-01 2.50000000e-01] [7.50000000e-01 3.43271395e-01 8.43271395e-01] [2.50000000e-01 6.56728605e-01 8.43271395e-01] [2.50000000e-01 3.43271395e-01 1.56728605e-01] [7.50000000e-01 6.56728605e-01 1.56728605e-01] [8.43271395e-01 7.50000000e-01 3.43271395e-01] [8.43271395e-01 2.50000000e-01 6.56728605e-01] [1.56728605e-01 2.50000000e-01 3.43271395e-01] [1.56728605e-01 7.50000000e-01 6.56728605e-01] [3.43271395e-01 8.43271395e-01 7.50000000e-01] [6.56728605e-01 8.43271395e-01 2.50000000e-01] [3.43271395e-01 1.56728605e-01 2.50000000e-01] [6.56728605e-01 1.56728605e-01 7.50000000e-01] [4.11643471e-17 6.47096847e-01 8.04735896e-01] [4.11643471e-17 3.52903153e-01 8.04735896e-01] [4.11643471e-17 6.47096847e-01 1.95264104e-01] [4.11643471e-17 3.52903153e-01 1.95264104e-01] [8.04735896e-01 0.00000000e+00 6.47096847e-01] [8.04735896e-01 0.00000000e+00 3.52903153e-01] [1.95264104e-01 0.00000000e+00 6.47096847e-01] [1.95264104e-01 0.00000000e+00 3.52903153e-01] [6.47096847e-01 8.04735896e-01 2.05821736e-17] [3.52903153e-01 8.04735896e-01 2.05821736e-17] [6.47096847e-01 1.95264104e-01 2.05821736e-17] [3.52903153e-01 1.95264104e-01 2.05821736e-17] [1.47096847e-01 5.00000000e-01 6.95264104e-01] [8.52903153e-01 5.00000000e-01 6.95264104e-01] [1.47096847e-01 5.00000000e-01 3.04735896e-01] [8.52903153e-01 5.00000000e-01 3.04735896e-01] [5.00000000e-01 3.04735896e-01 8.52903153e-01] [5.00000000e-01 3.04735896e-01 1.47096847e-01] [5.00000000e-01 6.95264104e-01 8.52903153e-01] [5.00000000e-01 6.95264104e-01 1.47096847e-01] [3.04735896e-01 1.47096847e-01 5.00000000e-01] [3.04735896e-01 8.52903153e-01 5.00000000e-01] [6.95264104e-01 1.47096847e-01 5.00000000e-01] [6.95264104e-01 8.52903153e-01 5.00000000e-01] [2.50000000e-01 1.36728273e-01 6.36728273e-01] [7.50000000e-01 8.63271727e-01 6.36728273e-01] [7.50000000e-01 1.36728273e-01 3.63271727e-01] [2.50000000e-01 8.63271727e-01 3.63271727e-01] [6.36728273e-01 2.50000000e-01 1.36728273e-01] [6.36728273e-01 7.50000000e-01 8.63271727e-01] [3.63271727e-01 7.50000000e-01 1.36728273e-01] [3.63271727e-01 2.50000000e-01 8.63271727e-01] [1.36728273e-01 6.36728273e-01 2.50000000e-01] [8.63271727e-01 6.36728273e-01 7.50000000e-01] [1.36728273e-01 3.63271727e-01 7.50000000e-01] [8.63271727e-01 3.63271727e-01 2.50000000e-01] [7.50000000e-01 8.63271727e-01 3.63271727e-01] [2.50000000e-01 1.36728273e-01 3.63271727e-01] [2.50000000e-01 8.63271727e-01 6.36728273e-01] [7.50000000e-01 1.36728273e-01 6.36728273e-01] [3.63271727e-01 7.50000000e-01 8.63271727e-01] [3.63271727e-01 2.50000000e-01 1.36728273e-01] [6.36728273e-01 2.50000000e-01 8.63271727e-01] [6.36728273e-01 7.50000000e-01 1.36728273e-01] [8.63271727e-01 3.63271727e-01 7.50000000e-01] [1.36728273e-01 3.63271727e-01 2.50000000e-01] [8.63271727e-01 6.36728273e-01 2.50000000e-01] [1.36728273e-01 6.36728273e-01 7.50000000e-01]] cellpar = Cell([[10.877544674311848, 1.001724541713298e-30, -2.8979686999993567e-31], [-1.6018221977780047e-31, 10.877544674311848, -6.4853487284286e-19], [2.8982621511641434e-31, -6.485348728431639e-19, 10.877544674311848]]) forces = [[-4.79877017e-23 3.57078675e-09 3.57078675e-09] [ 1.19969254e-23 -3.57078675e-09 3.57078675e-09] [ 3.59907763e-23 3.57078675e-09 -3.57078675e-09] [-4.25584150e-41 -3.57078675e-09 -3.57078675e-09] [ 3.57078675e-09 -2.39940637e-23 3.57078675e-09] [ 3.57078675e-09 2.12895446e-28 -3.57078675e-09] [-3.57078675e-09 4.79874888e-23 3.57078675e-09] [-3.57078675e-09 -1.19967125e-23 -3.57078675e-09] [ 3.57078675e-09 3.57078675e-09 -5.99848400e-23] [-3.57078675e-09 3.57078675e-09 1.19967125e-23] [ 3.57078675e-09 -3.57078675e-09 3.59909892e-23] [-3.57078675e-09 -3.57078675e-09 -1.19967125e-23] [ 4.79877017e-23 -3.57078675e-09 -3.57078675e-09] [-1.19969254e-23 3.57078675e-09 -3.57078675e-09] [-3.59907763e-23 -3.57078675e-09 3.57078675e-09] [ 4.25584150e-41 3.57078675e-09 3.57078675e-09] [-3.57078675e-09 2.39940637e-23 -3.57078675e-09] [-3.57078675e-09 -2.12895446e-28 3.57078675e-09] [ 3.57078675e-09 -4.79874888e-23 -3.57078675e-09] [ 3.57078675e-09 1.19967125e-23 3.57078675e-09] [-3.57078675e-09 -3.57078675e-09 5.99848400e-23] [ 3.57078675e-09 -3.57078675e-09 -1.19967125e-23] [-3.57078675e-09 3.57078675e-09 -3.59909892e-23] [ 3.57078675e-09 3.57078675e-09 1.19967125e-23] [ 5.25192637e-40 -1.01974730e-08 1.40751675e-08] [ 2.24857605e-40 1.01974730e-08 1.40751675e-08] [-2.24857605e-40 -1.01974730e-08 -1.40751675e-08] [-5.25192637e-40 1.01974730e-08 -1.40751675e-08] [ 1.40751675e-08 6.07988022e-28 -1.01974730e-08] [ 1.40751675e-08 -6.07988022e-28 1.01974730e-08] [-1.40751675e-08 6.07988022e-28 -1.01974730e-08] [-1.40751675e-08 -6.07988022e-28 1.01974730e-08] [-1.01974730e-08 1.40751675e-08 -8.39181746e-28] [ 1.01974730e-08 1.40751675e-08 -8.39181746e-28] [-1.01974730e-08 -1.40751675e-08 8.39181746e-28] [ 1.01974730e-08 -1.40751675e-08 8.39181746e-28] [-1.01974730e-08 8.39181746e-28 -1.40751675e-08] [ 1.01974730e-08 8.39181746e-28 -1.40751675e-08] [-1.01974730e-08 -8.39181746e-28 1.40751675e-08] [ 1.01974730e-08 -8.39181746e-28 1.40751675e-08] [ 6.44358138e-41 1.40751675e-08 1.01974730e-08] [-4.78976344e-40 1.40751675e-08 -1.01974730e-08] [ 4.78976344e-40 -1.40751675e-08 1.01974730e-08] [-6.44358138e-41 -1.40751675e-08 -1.01974730e-08] [ 1.40751675e-08 -1.01974730e-08 6.07988022e-28] [ 1.40751675e-08 1.01974730e-08 -6.07988022e-28] [-1.40751675e-08 -1.01974730e-08 6.07988022e-28] [-1.40751675e-08 1.01974730e-08 -6.07988022e-28] [-9.59754034e-23 -1.08301647e-07 -1.08301647e-07] [-4.48048307e-39 1.08301647e-07 -1.08301647e-07] [-1.91950807e-22 -1.08301647e-07 1.08301647e-07] [ 9.59754034e-23 1.08301647e-07 1.08301647e-07] [-1.08301647e-07 6.45710012e-27 -1.08301647e-07] [-1.08301647e-07 -1.91957264e-22 1.08301647e-07] [ 1.08301647e-07 -9.59689463e-23 -1.08301647e-07] [ 1.08301647e-07 -1.91957264e-22 1.08301647e-07] [-1.08301647e-07 -1.08301647e-07 1.91957264e-22] [ 1.08301647e-07 -1.08301647e-07 1.91957264e-22] [-1.08301647e-07 1.08301647e-07 -9.59818605e-23] [ 1.08301647e-07 1.08301647e-07 1.91944350e-22] [ 9.59754034e-23 1.08301647e-07 1.08301647e-07] [ 4.48048307e-39 -1.08301647e-07 1.08301647e-07] [ 1.91950807e-22 1.08301647e-07 -1.08301647e-07] [-9.59754034e-23 -1.08301647e-07 -1.08301647e-07] [ 1.08301647e-07 -6.45710012e-27 1.08301647e-07] [ 1.08301647e-07 1.91957264e-22 -1.08301647e-07] [-1.08301647e-07 9.59689463e-23 1.08301647e-07] [-1.08301647e-07 1.91957264e-22 -1.08301647e-07] [ 1.08301647e-07 1.08301647e-07 -1.91957264e-22] [-1.08301647e-07 1.08301647e-07 -1.91957264e-22] [ 1.08301647e-07 -1.08301647e-07 9.59818605e-23] [-1.08301647e-07 -1.08301647e-07 -1.91944350e-22]] stress = [-2.29846774e-09 -2.29846774e-09 -2.29846774e-09 -7.41700639e-30 2.95159237e-34 -2.02111106e-53] energy per atom = -19.141173360546954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0