element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 15:47:24 -469.140724 1.0870 BFGS: 1 15:47:25 -469.227752 0.6376 BFGS: 2 15:47:25 -469.264922 0.5419 BFGS: 3 15:47:25 -469.321688 0.4066 BFGS: 4 15:47:26 -469.381474 0.3404 BFGS: 5 15:47:26 -469.409253 0.2879 BFGS: 6 15:47:27 -469.442233 0.2485 BFGS: 7 15:47:28 -469.488311 0.2813 BFGS: 8 15:47:30 -469.534342 0.3614 BFGS: 9 15:47:33 -469.580460 0.4352 BFGS: 10 15:47:35 -469.627592 0.4702 BFGS: 11 15:47:36 -469.674542 0.4773 BFGS: 12 15:47:37 -469.720351 0.4636 BFGS: 13 15:47:39 -469.764420 0.4395 BFGS: 14 15:47:41 -469.806429 0.4070 BFGS: 15 15:47:43 -469.847871 0.3711 BFGS: 16 15:47:45 -469.886037 0.3392 BFGS: 17 15:47:48 -469.922782 0.3192 BFGS: 18 15:47:49 -469.956283 0.3372 BFGS: 19 15:47:51 -469.989258 0.3536 BFGS: 20 15:47:52 -470.020507 0.3692 BFGS: 21 15:47:54 -470.050919 0.3833 BFGS: 22 15:47:56 -470.080620 0.3938 BFGS: 23 15:47:59 -470.110044 0.4002 BFGS: 24 15:48:00 -470.139524 0.4032 BFGS: 25 15:48:01 -470.169220 0.4025 BFGS: 26 15:48:02 -470.199336 0.3987 BFGS: 27 15:48:04 -470.229926 0.3914 BFGS: 28 15:48:07 -470.261214 0.3808 BFGS: 29 15:48:09 -470.293127 0.3932 BFGS: 30 15:48:10 -470.325579 0.3979 BFGS: 31 15:48:13 -470.359591 0.4084 BFGS: 32 15:48:16 -470.394261 0.4085 BFGS: 33 15:48:19 -470.430037 0.4158 BFGS: 34 15:48:22 -470.466344 0.4225 BFGS: 35 15:48:23 -470.503174 0.4229 BFGS: 36 15:48:24 -470.539669 0.4321 BFGS: 37 15:48:25 -470.577441 0.4239 BFGS: 38 15:48:26 -470.614286 0.4323 BFGS: 39 15:48:28 -470.652511 0.4273 BFGS: 40 15:48:30 -470.690844 0.4283 BFGS: 41 15:48:32 -470.730127 0.4373 BFGS: 42 15:48:34 -470.769717 0.4529 BFGS: 43 15:48:36 -470.809769 0.4661 BFGS: 44 15:48:37 -470.850501 0.4755 BFGS: 45 15:48:38 -470.892026 0.4845 BFGS: 46 15:48:39 -470.931436 0.4966 BFGS: 47 15:48:40 -470.971511 0.5058 BFGS: 48 15:48:41 -471.011971 0.5135 BFGS: 49 15:48:42 -471.052557 0.5186 BFGS: 50 15:48:43 -471.093074 0.5230 BFGS: 51 15:48:45 -471.133731 0.5230 BFGS: 52 15:48:46 -471.173459 0.5217 BFGS: 53 15:48:47 -471.213301 0.5182 BFGS: 54 15:48:48 -471.252488 0.5148 BFGS: 55 15:48:49 -471.291873 0.5100 BFGS: 56 15:48:49 -471.330558 0.5040 BFGS: 57 15:48:50 -471.370075 0.4967 BFGS: 58 15:48:52 -471.409407 0.4843 BFGS: 59 15:48:53 -471.447097 0.4741 BFGS: 60 15:48:54 -471.483727 0.4625 BFGS: 61 15:48:55 -471.520269 0.4483 BFGS: 62 15:48:56 -471.555001 0.4323 BFGS: 63 15:48:57 -471.588181 0.4229 BFGS: 64 15:48:57 -471.622592 0.4039 BFGS: 65 15:48:59 -471.655340 0.4299 BFGS: 66 15:49:00 -471.688044 0.4027 BFGS: 67 15:49:00 -471.720051 0.3702 BFGS: 68 15:49:01 -471.749283 0.3408 BFGS: 69 15:49:02 -471.777693 0.3109 BFGS: 70 15:49:03 -471.803984 0.2825 BFGS: 71 15:49:04 -471.830001 0.2586 BFGS: 72 15:49:05 -471.855491 0.2459 BFGS: 73 15:49:06 -471.877186 0.2193 BFGS: 74 15:49:09 -471.898504 0.1971 BFGS: 75 15:49:10 -471.917044 0.1713 BFGS: 76 15:49:11 -471.935413 0.1423 BFGS: 77 15:49:13 -471.949608 0.1238 BFGS: 78 15:49:15 -471.965558 0.1497 BFGS: 79 15:49:16 -471.977614 0.1528 BFGS: 80 15:49:18 -471.990183 0.1284 BFGS: 81 15:49:18 -472.001170 0.1381 BFGS: 82 15:49:20 -472.011297 0.1468 BFGS: 83 15:49:21 -472.021902 0.1667 BFGS: 84 15:49:23 -472.031967 0.1863 BFGS: 85 15:49:24 -472.043289 0.1996 BFGS: 86 15:49:26 -472.058217 0.2404 BFGS: 87 15:49:27 -472.081977 0.3917 BFGS: 88 15:49:29 -472.107229 0.4433 BFGS: 89 15:49:30 -472.123681 0.2858 BFGS: 90 15:49:32 -472.138525 0.2301 BFGS: 91 15:49:33 -472.151728 0.2592 BFGS: 92 15:49:34 -472.164302 0.2254 BFGS: 93 15:49:35 -472.177244 0.2050 BFGS: 94 15:49:37 -472.190721 0.1844 BFGS: 95 15:49:38 -472.208074 0.1880 BFGS: 96 15:49:39 -472.229316 0.2356 BFGS: 97 15:49:40 -472.253334 0.2505 BFGS: 98 15:49:41 -472.274174 0.3530 BFGS: 99 15:49:42 -472.289045 0.3706 BFGS: 100 15:49:44 -472.303570 0.3571 BFGS: 101 15:49:44 -472.319392 0.3255 BFGS: 102 15:49:45 -472.335317 0.2854 BFGS: 103 15:49:46 -472.352159 0.2370 BFGS: 104 15:49:47 -472.368655 0.1857 BFGS: 105 15:49:48 -472.386006 0.1731 BFGS: 106 15:49:50 -472.403117 0.2035 BFGS: 107 15:49:51 -472.419596 0.1902 BFGS: 108 15:49:52 -472.436534 0.2577 BFGS: 109 15:49:53 -472.452175 0.2341 BFGS: 110 15:49:54 -472.472457 0.2649 BFGS: 111 15:49:55 -472.484190 0.5561 BFGS: 112 15:49:56 -472.508943 0.2317 BFGS: 113 15:49:58 -472.527925 0.2193 BFGS: 114 15:50:01 -472.548433 0.2276 BFGS: 115 15:50:02 -472.562694 0.2186 BFGS: 116 15:50:04 -472.576216 0.1778 BFGS: 117 15:50:05 -472.584216 0.1546 BFGS: 118 15:50:07 -472.592743 0.2056 BFGS: 119 15:50:08 -472.599345 0.1955 BFGS: 120 15:50:09 -472.606601 0.1469 BFGS: 121 15:50:10 -472.613028 0.1167 BFGS: 122 15:50:11 -472.619380 0.1036 BFGS: 123 15:50:11 -472.624660 0.0961 BFGS: 124 15:50:13 -472.629224 0.1193 BFGS: 125 15:50:14 -472.634406 0.1495 BFGS: 126 15:50:15 -472.638972 0.1318 BFGS: 127 15:50:16 -472.643345 0.1141 BFGS: 128 15:50:17 -472.647461 0.0848 BFGS: 129 15:50:18 -472.651443 0.1450 BFGS: 130 15:50:19 -472.655496 0.1131 BFGS: 131 15:50:22 -472.662333 0.0944 BFGS: 132 15:50:22 -472.666327 0.1127 BFGS: 133 15:50:23 -472.671024 0.0868 BFGS: 134 15:50:24 -472.675173 0.0603 BFGS: 135 15:50:25 -472.676543 0.0563 BFGS: 136 15:50:26 -472.678356 0.0469 BFGS: 137 15:50:27 -472.679543 0.0502 BFGS: 138 15:50:28 -472.680857 0.0583 BFGS: 139 15:50:29 -472.681941 0.0554 BFGS: 140 15:50:30 -472.682931 0.0358 BFGS: 141 15:50:32 -472.683646 0.0372 BFGS: 142 15:50:33 -472.684322 0.0376 BFGS: 143 15:50:34 -472.685014 0.0381 BFGS: 144 15:50:35 -472.685900 0.0427 BFGS: 145 15:50:38 -472.686920 0.0390 BFGS: 146 15:50:40 -472.687999 0.0429 BFGS: 147 15:50:41 -472.688921 0.0427 BFGS: 148 15:50:42 -472.689724 0.0471 BFGS: 149 15:50:44 -472.690526 0.0521 BFGS: 150 15:50:45 -472.691489 0.0529 BFGS: 151 15:50:46 -472.692591 0.0473 BFGS: 152 15:50:47 -472.693688 0.0525 BFGS: 153 15:50:48 -472.694714 0.0592 BFGS: 154 15:50:49 -472.695727 0.0513 BFGS: 155 15:50:50 -472.696739 0.0475 BFGS: 156 15:50:50 -472.697586 0.0475 BFGS: 157 15:50:51 -472.698243 0.0436 BFGS: 158 15:50:52 -472.698810 0.0401 BFGS: 159 15:50:53 -472.699462 0.0326 BFGS: 160 15:50:54 -472.700150 0.0303 BFGS: 161 15:50:55 -472.700743 0.0273 BFGS: 162 15:50:57 -472.701116 0.0218 BFGS: 163 15:50:58 -472.701339 0.0217 BFGS: 164 15:50:59 -472.701448 0.0174 BFGS: 165 15:50:59 -472.701540 0.0211 BFGS: 166 15:51:00 -472.701663 0.0201 BFGS: 167 15:51:01 -472.701906 0.0185 BFGS: 168 15:51:02 -472.702259 0.0175 BFGS: 169 15:51:03 -472.702677 0.0180 BFGS: 170 15:51:04 -472.703048 0.0206 BFGS: 171 15:51:04 -472.703438 0.0237 BFGS: 172 15:51:05 -472.703854 0.0252 BFGS: 173 15:51:07 -472.704229 0.0277 BFGS: 174 15:51:08 -472.704396 0.0214 BFGS: 175 15:51:09 -472.704453 0.0172 BFGS: 176 15:51:10 -472.704481 0.0149 BFGS: 177 15:51:11 -472.704565 0.0124 BFGS: 178 15:51:12 -472.704665 0.0146 BFGS: 179 15:51:14 -472.704791 0.0156 BFGS: 180 15:51:16 -472.704890 0.0153 BFGS: 181 15:51:18 -472.704972 0.0120 BFGS: 182 15:51:19 -472.704982 0.0091 BFGS: 183 15:51:20 -472.704973 0.0114 BFGS: 184 15:51:21 -472.704951 0.0107 BFGS: 185 15:51:23 -472.704953 0.0115 BFGS: 186 15:51:25 -472.704970 0.0095 BFGS: 187 15:51:26 -472.705013 0.0080 BFGS: 188 15:51:27 -472.705044 0.0060 BFGS: 189 15:51:28 -472.705067 0.0065 BFGS: 190 15:51:29 -472.705062 0.0079 BFGS: 191 15:51:31 -472.705028 0.0107 BFGS: 192 15:51:32 -472.704977 0.0089 BFGS: 193 15:51:33 -472.704945 0.0046 BFGS: 194 15:51:34 -472.704934 0.0040 BFGS: 195 15:51:35 -472.704944 0.0042 BFGS: 196 15:51:36 -472.704962 0.0048 BFGS: 197 15:51:37 -472.704982 0.0036 BFGS: 198 15:51:38 -472.705001 0.0047 BFGS: 199 15:51:40 -472.705020 0.0054 BFGS: 200 15:51:40 -472.705030 0.0047 BFGS: 201 15:51:42 -472.705031 0.0055 BFGS: 202 15:51:43 -472.705034 0.0060 BFGS: 203 15:51:45 -472.705049 0.0054 BFGS: 204 15:51:45 -472.705089 0.0064 BFGS: 205 15:51:47 -472.705149 0.0070 BFGS: 206 15:51:47 -472.705199 0.0052 BFGS: 207 15:51:48 -472.705221 0.0038 BFGS: 208 15:51:49 -472.705228 0.0035 BFGS: 209 15:51:50 -472.705220 0.0066 BFGS: 210 15:51:51 -472.705203 0.0074 BFGS: 211 15:51:51 -472.705190 0.0049 BFGS: 212 15:51:51 -472.705191 0.0018 BFGS: 213 15:51:52 -472.705200 0.0015 BFGS: 214 15:51:52 -472.705212 0.0020 BFGS: 215 15:51:53 -472.705222 0.0023 BFGS: 216 15:51:54 -472.705227 0.0020 BFGS: 217 15:51:55 -472.705226 0.0023 BFGS: 218 15:51:55 -472.705215 0.0027 BFGS: 219 15:51:56 -472.705194 0.0033 BFGS: 220 15:51:56 -472.705174 0.0036 BFGS: 221 15:51:57 -472.705163 0.0033 BFGS: 222 15:51:59 -472.705163 0.0025 BFGS: 223 15:51:59 -472.705171 0.0026 BFGS: 224 15:52:00 -472.705183 0.0024 BFGS: 225 15:52:01 -472.705191 0.0018 BFGS: 226 15:52:02 -472.705193 0.0016 BFGS: 227 15:52:03 -472.705190 0.0011 BFGS: 228 15:52:04 -472.705185 0.0009 BFGS: 229 15:52:06 -472.705183 0.0008 BFGS: 230 15:52:06 -472.705183 0.0009 BFGS: 231 15:52:07 -472.705186 0.0007 BFGS: 232 15:52:07 -472.705189 0.0005 BFGS: 233 15:52:08 -472.705192 0.0003 BFGS: 234 15:52:09 -472.705192 0.0003 BFGS: 235 15:52:09 -472.705193 0.0003 BFGS: 236 15:52:10 -472.705193 0.0005 BFGS: 237 15:52:12 -472.705194 0.0005 BFGS: 238 15:52:13 -472.705196 0.0004 BFGS: 239 15:52:13 -472.705197 0.0003 BFGS: 240 15:52:14 -472.705197 0.0003 BFGS: 241 15:52:14 -472.705198 0.0004 BFGS: 242 15:52:16 -472.705198 0.0006 BFGS: 243 15:52:16 -472.705198 0.0008 BFGS: 244 15:52:18 -472.705197 0.0008 BFGS: 245 15:52:19 -472.705195 0.0007 BFGS: 246 15:52:20 -472.705194 0.0007 BFGS: 247 15:52:21 -472.705193 0.0009 BFGS: 248 15:52:22 -472.705192 0.0009 BFGS: 249 15:52:23 -472.705192 0.0007 BFGS: 250 15:52:24 -472.705192 0.0005 BFGS: 251 15:52:25 -472.705193 0.0003 BFGS: 252 15:52:26 -472.705193 0.0002 BFGS: 253 15:52:27 -472.705193 0.0002 BFGS: 254 15:52:28 -472.705193 0.0001 BFGS: 255 15:52:29 -472.705192 0.0001 BFGS: 256 15:52:30 -472.705192 0.0000 BFGS: 257 15:52:31 -472.705192 0.0000 BFGS: 258 15:52:31 -472.705192 0.0000 BFGS: 259 15:52:32 -472.705192 0.0000 BFGS: 260 15:52:33 -472.705192 0.0000 BFGS: 261 15:52:33 -472.705192 0.0000 BFGS: 262 15:52:34 -472.705192 0.0000 BFGS: 263 15:52:35 -472.705192 0.0000 BFGS: 264 15:52:36 -472.705192 0.0001 BFGS: 265 15:52:37 -472.705192 0.0001 BFGS: 266 15:52:38 -472.705192 0.0001 BFGS: 267 15:52:39 -472.705192 0.0001 BFGS: 268 15:52:40 -472.705192 0.0000 BFGS: 269 15:52:41 -472.705192 0.0000 BFGS: 270 15:52:42 -472.705192 0.0000 BFGS: 271 15:52:43 -472.705192 0.0000 BFGS: 272 15:52:45 -472.705192 0.0000 BFGS: 273 15:52:46 -472.705192 0.0000 BFGS: 274 15:52:47 -472.705191 0.0000 BFGS: 275 15:52:47 -472.705191 0.0000 BFGS: 276 15:52:48 -472.705191 0.0001 BFGS: 277 15:52:49 -472.705191 0.0001 BFGS: 278 15:52:49 -472.705191 0.0001 BFGS: 279 15:52:50 -472.705191 0.0001 BFGS: 280 15:52:51 -472.705191 0.0001 BFGS: 281 15:52:52 -472.705192 0.0000 BFGS: 282 15:52:54 -472.705192 0.0000 BFGS: 283 15:52:56 -472.705192 0.0000 BFGS: 284 15:52:57 -472.705192 0.0000 BFGS: 285 15:52:58 -472.705192 0.0000 BFGS: 286 15:52:58 -472.705192 0.0000 BFGS: 287 15:53:00 -472.705192 0.0000 BFGS: 288 15:53:01 -472.705192 0.0000 BFGS: 289 15:53:02 -472.705192 0.0000 BFGS: 290 15:53:03 -472.705192 0.0000 BFGS: 291 15:53:05 -472.705192 0.0000 BFGS: 292 15:53:05 -472.705192 0.0000 BFGS: 293 15:53:07 -472.705192 0.0000 BFGS: 294 15:53:08 -472.705192 0.0000 BFGS: 295 15:53:09 -472.705192 0.0000 BFGS: 296 15:53:10 -472.705192 0.0000 BFGS: 297 15:53:11 -472.705192 0.0000 BFGS: 298 15:53:12 -472.705192 0.0000 BFGS: 299 15:53:13 -472.705192 0.0000 BFGS: 300 15:53:14 -472.705192 0.0000 BFGS: 301 15:53:15 -472.705192 0.0000 BFGS: 302 15:53:16 -472.705192 0.0000 BFGS: 303 15:53:17 -472.705192 0.0000 BFGS: 304 15:53:18 -472.705192 0.0000 BFGS: 305 15:53:19 -472.705192 0.0000 BFGS: 306 15:53:20 -472.705192 0.0000 BFGS: 307 15:53:21 -472.705192 0.0000 BFGS: 308 15:53:21 -472.705192 0.0000 BFGS: 309 15:53:22 -472.705192 0.0000 BFGS: 310 15:53:23 -472.705192 0.0000 BFGS: 311 15:53:24 -472.705192 0.0000 BFGS: 312 15:53:25 -472.705192 0.0000 BFGS: 313 15:53:26 -472.705192 0.0000 BFGS: 314 15:53:27 -472.705192 0.0000 BFGS: 315 15:53:28 -472.705192 0.0000 BFGS: 316 15:53:29 -472.705192 0.0000 BFGS: 317 15:53:30 -472.705192 0.0000 BFGS: 318 15:53:30 -472.705192 0.0000 BFGS: 319 15:53:31 -472.705192 0.0000 BFGS: 320 15:53:33 -472.705192 0.0000 BFGS: 321 15:53:34 -472.705192 0.0000 BFGS: 322 15:53:34 -472.705192 0.0000 BFGS: 323 15:53:35 -472.705192 0.0000 BFGS: 324 15:53:36 -472.705192 0.0000 BFGS: 325 15:53:37 -472.705192 0.0000 BFGS: 326 15:53:38 -472.705192 0.0000 BFGS: 327 15:53:38 -472.705192 0.0000 BFGS: 328 15:53:38 -472.705192 0.0000 BFGS: 329 15:53:39 -472.705192 0.0000 BFGS: 330 15:53:39 -472.705192 0.0000 BFGS: 331 15:53:40 -472.705192 0.0000 BFGS: 332 15:53:41 -472.705192 0.0000 BFGS: 333 15:53:42 -472.705192 0.0000 BFGS: 334 15:53:42 -472.705192 0.0000 BFGS: 335 15:53:44 -472.705192 0.0000 BFGS: 336 15:53:45 -472.705192 0.0000 BFGS: 337 15:53:45 -472.705192 0.0000 BFGS: 338 15:53:45 -472.705192 0.0000 BFGS: 339 15:53:45 -472.705192 0.0000 BFGS: 340 15:53:45 -472.705192 0.0000 BFGS: 341 15:53:47 -472.705192 0.0000 BFGS: 342 15:53:48 -472.705192 0.0000 BFGS: 343 15:53:48 -472.705192 0.0000 BFGS: 344 15:53:49 -472.705192 0.0000 BFGS: 345 15:53:49 -472.705192 0.0000 BFGS: 346 15:53:51 -472.705192 0.0000 BFGS: 347 15:53:52 -472.705192 0.0000 BFGS: 348 15:53:53 -472.705192 0.0000 BFGS: 349 15:53:54 -472.705192 0.0000 BFGS: 350 15:53:55 -472.705192 0.0000 BFGS: 351 15:53:55 -472.705192 0.0000 BFGS: 352 15:53:57 -472.705192 0.0000 BFGS: 353 15:53:58 -472.705192 0.0000 BFGS: 354 15:53:59 -472.705192 0.0000 BFGS: 355 15:53:59 -472.705192 0.0000 BFGS: 356 15:54:00 -472.705192 0.0000 BFGS: 357 15:54:00 -472.705192 0.0000 Minimization converged after 357 steps. Maximum force component: 6.578791191740676e-09 eV/Angstrom Maximum stress component: 2.839244646414345e-10 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 = [[2.60932423e-01 5.02886235e-01 1.28773328e-01] [2.39067577e-01 4.97113765e-01 6.28773328e-01] [7.39067577e-01 2.88623492e-03 3.71226672e-01] [7.60932423e-01 9.97113765e-01 8.71226672e-01] [6.16636844e-01 8.07566354e-01 9.84970571e-01] [8.83363156e-01 1.92433646e-01 4.84970571e-01] [3.83363156e-01 3.07566354e-01 5.15029429e-01] [1.16636844e-01 6.92433646e-01 1.50294286e-02] [6.22930786e-01 1.89939109e-01 9.86356787e-01] [8.77069214e-01 8.10060891e-01 4.86356787e-01] [3.77069214e-01 6.89939109e-01 5.13643213e-01] [1.22930786e-01 3.10060891e-01 1.36432131e-02] [1.37516654e-01 8.11409074e-01 1.55287981e-01] [3.62483346e-01 1.88590926e-01 6.55287981e-01] [8.62483346e-01 3.11409074e-01 3.44712019e-01] [6.37516654e-01 6.88590926e-01 8.44712019e-01] [9.60439149e-02 1.97345357e-01 1.50474855e-01] [4.03956085e-01 8.02654643e-01 6.50474855e-01] [9.03956085e-01 6.97345357e-01 3.49525145e-01] [5.96043915e-01 3.02654643e-01 8.49525145e-01] [6.35853283e-01 6.84175726e-01 1.79215875e-01] [8.64146717e-01 3.15824274e-01 6.79215875e-01] [3.64146717e-01 1.84175726e-01 3.20784125e-01] [1.35853283e-01 8.15824274e-01 8.20784125e-01] [5.94638831e-01 3.04694470e-01 1.82549927e-01] [9.05361169e-01 6.95305530e-01 6.82549927e-01] [4.05361169e-01 8.04694470e-01 3.17450073e-01] [9.46388311e-02 1.95305530e-01 8.17450073e-01] [9.95691075e-01 7.48925626e-01 2.51579345e-01] [5.04308925e-01 2.51074374e-01 7.51579345e-01] [4.30892516e-03 2.48925626e-01 2.48420655e-01] [4.95691075e-01 7.51074374e-01 7.48420655e-01] [5.22933943e-01 7.55474372e-01 8.30291898e-02] [9.77066057e-01 2.44525628e-01 5.83029190e-01] [4.77066057e-01 2.55474372e-01 4.16970810e-01] [2.29339426e-02 7.44525628e-01 9.16970810e-01] [5.13235824e-01 2.46174583e-01 8.38960969e-02] [9.86764176e-01 7.53825417e-01 5.83896097e-01] [4.86764176e-01 7.46174583e-01 4.16103903e-01] [1.32358240e-02 2.53825417e-01 9.16103903e-01] [2.52642067e-01 9.99893092e-01 3.54618693e-02] [2.47357933e-01 1.06907880e-04 5.35461869e-01] [7.47357933e-01 4.99893092e-01 4.64538131e-01] [7.52642067e-01 5.00106908e-01 9.64538131e-01] [7.47938417e-01 9.96906600e-01 2.02040349e-01] [7.52061583e-01 3.09340001e-03 7.02040349e-01] [2.52061583e-01 4.96906600e-01 2.97959651e-01] [2.47938417e-01 5.03093400e-01 7.97959651e-01] [3.67724190e-01 3.12369217e-01 1.36240893e-01] [1.32275810e-01 6.87630783e-01 6.36240893e-01] [6.32275810e-01 8.12369217e-01 3.63759107e-01] [8.67724190e-01 1.87630783e-01 8.63759107e-01] [3.89289947e-01 6.88764005e-01 1.36224492e-01] [1.10710053e-01 3.11235995e-01 6.36224492e-01] [6.10710053e-01 1.88764005e-01 3.63775508e-01] [8.89289947e-01 8.11235995e-01 8.63775508e-01] [3.78745964e-01 1.86484573e-01 2.99080684e-02] [1.21254036e-01 8.13515427e-01 5.29908068e-01] [6.21254036e-01 6.86484573e-01 4.70091932e-01] [8.78745964e-01 3.13515427e-01 9.70091932e-01] [3.78907426e-01 8.13498894e-01 2.97595064e-02] [1.21092574e-01 1.86501106e-01 5.29759506e-01] [6.21092574e-01 3.13498894e-01 4.70240494e-01] [8.78907426e-01 6.86501106e-01 9.70240494e-01] [8.61434808e-01 1.85782906e-01 1.95688819e-01] [6.38565192e-01 8.14217094e-01 6.95688819e-01] [1.38565192e-01 6.85782906e-01 3.04311181e-01] [3.61434808e-01 3.14217094e-01 8.04311181e-01] [8.81728858e-01 8.12269207e-01 1.96689999e-01] [6.18271142e-01 1.87730793e-01 6.96689999e-01] [1.18271142e-01 3.12269207e-01 3.03310001e-01] [3.81728858e-01 6.87730793e-01 8.03310001e-01]] cellpar = Cell([4.675841101922237, 7.98357609646567, 25.984506126634592]) forces = [[-3.49762117e-09 1.95053238e-09 -1.74557693e-09] [ 3.49762117e-09 -1.95053238e-09 -1.74557693e-09] [ 3.49762117e-09 1.95053238e-09 1.74557693e-09] [-3.49762117e-09 -1.95053238e-09 1.74557693e-09] [-1.01864830e-09 3.83636822e-09 -2.89822499e-09] [ 1.01864830e-09 -3.83636822e-09 -2.89822499e-09] [ 1.01864830e-09 3.83636822e-09 2.89822499e-09] [-1.01864830e-09 -3.83636822e-09 2.89822499e-09] [ 6.03729748e-11 -3.84806417e-09 -3.63860709e-09] [-6.03729748e-11 3.84806417e-09 -3.63860709e-09] [-6.03729748e-11 -3.84806417e-09 3.63860709e-09] [ 6.03729748e-11 3.84806417e-09 3.63860709e-09] [ 5.27175903e-10 2.04531333e-09 -2.62446802e-09] [-5.27175903e-10 -2.04531333e-09 -2.62446802e-09] [-5.27175903e-10 2.04531333e-09 2.62446802e-09] [ 5.27175903e-10 -2.04531333e-09 2.62446802e-09] [-1.94510611e-10 -3.23859545e-09 -3.40688104e-09] [ 1.94510611e-10 3.23859545e-09 -3.40688104e-09] [ 1.94510611e-10 -3.23859545e-09 3.40688104e-09] [-1.94510611e-10 3.23859545e-09 3.40688104e-09] [ 9.89539738e-11 -1.91926048e-09 4.66809134e-10] [-9.89539738e-11 1.91926048e-09 4.66809134e-10] [-9.89539738e-11 -1.91926048e-09 -4.66809134e-10] [ 9.89539738e-11 1.91926048e-09 -4.66809134e-10] [-1.19528311e-09 2.64859856e-09 1.16324649e-09] [ 1.19528311e-09 -2.64859856e-09 1.16324649e-09] [ 1.19528311e-09 2.64859856e-09 -1.16324649e-09] [-1.19528311e-09 -2.64859856e-09 -1.16324649e-09] [-1.27133719e-09 4.76982555e-10 -2.02347746e-09] [ 1.27133719e-09 -4.76982555e-10 -2.02347746e-09] [ 1.27133719e-09 4.76982555e-10 2.02347746e-09] [-1.27133719e-09 -4.76982555e-10 2.02347746e-09] [ 2.96432748e-09 -4.53587406e-10 3.85677003e-09] [-2.96432748e-09 4.53587406e-10 3.85677003e-09] [-2.96432748e-09 -4.53587406e-10 -3.85677003e-09] [ 2.96432748e-09 4.53587406e-10 -3.85677003e-09] [ 2.71871840e-09 -6.67892196e-11 -1.93015095e-10] [-2.71871840e-09 6.67892196e-11 -1.93015095e-10] [-2.71871840e-09 -6.67892196e-11 1.93015095e-10] [ 2.71871840e-09 6.67892196e-11 1.93015095e-10] [-5.87484203e-09 1.09054247e-09 2.01412770e-09] [ 5.87484203e-09 -1.09054247e-09 2.01412770e-09] [ 5.87484203e-09 1.09054247e-09 -2.01412770e-09] [-5.87484203e-09 -1.09054247e-09 -2.01412770e-09] [-3.38465783e-09 -3.00389152e-09 7.19315238e-10] [ 3.38465783e-09 3.00389152e-09 7.19315238e-10] [ 3.38465783e-09 -3.00389152e-09 -7.19315238e-10] [-3.38465783e-09 3.00389152e-09 -7.19315238e-10] [ 1.77505210e-10 -9.50853787e-10 -2.35553268e-09] [-1.77505210e-10 9.50853787e-10 -2.35553268e-09] [-1.77505210e-10 -9.50853787e-10 2.35553268e-09] [ 1.77505210e-10 9.50853787e-10 2.35553268e-09] [ 1.63232990e-09 -5.14131188e-10 -1.28710874e-09] [-1.63232990e-09 5.14131188e-10 -1.28710874e-09] [-1.63232990e-09 -5.14131188e-10 1.28710874e-09] [ 1.63232990e-09 5.14131188e-10 1.28710874e-09] [ 1.55927005e-09 1.08913734e-09 6.27291510e-09] [-1.55927005e-09 -1.08913734e-09 6.27291510e-09] [-1.55927005e-09 1.08913734e-09 -6.27291510e-09] [ 1.55927005e-09 -1.08913734e-09 -6.27291510e-09] [ 1.72339216e-09 -2.76269858e-09 -1.70622992e-09] [-1.72339216e-09 2.76269858e-09 -1.70622992e-09] [-1.72339216e-09 -2.76269858e-09 1.70622992e-09] [ 1.72339216e-09 2.76269858e-09 1.70622992e-09] [ 1.24494578e-09 -4.64239641e-09 7.86956756e-10] [-1.24494578e-09 4.64239641e-09 7.86956756e-10] [-1.24494578e-09 -4.64239641e-09 -7.86956756e-10] [ 1.24494578e-09 4.64239641e-09 -7.86956756e-10] [-1.32010363e-09 6.57879119e-09 2.03794909e-09] [ 1.32010363e-09 -6.57879119e-09 2.03794909e-09] [ 1.32010363e-09 6.57879119e-09 -2.03794909e-09] [-1.32010363e-09 -6.57879119e-09 -2.03794909e-09]] stress = [-2.83924465e-10 -2.23513888e-10 -2.21123384e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.469343264034283 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0