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 15:08:27 -469.140724 1.087024 BFGS: 1 15:08:27 -469.227752 0.637640 BFGS: 2 15:08:28 -469.264922 0.541917 BFGS: 3 15:08:28 -469.321688 0.406593 BFGS: 4 15:08:29 -469.381474 0.340418 BFGS: 5 15:08:29 -469.409253 0.287939 BFGS: 6 15:08:29 -469.442233 0.248546 BFGS: 7 15:08:30 -469.488311 0.281273 BFGS: 8 15:08:30 -469.534342 0.361431 BFGS: 9 15:08:31 -469.580460 0.435188 BFGS: 10 15:08:31 -469.627592 0.470212 BFGS: 11 15:08:32 -469.674542 0.477264 BFGS: 12 15:08:33 -469.720351 0.463618 BFGS: 13 15:08:34 -469.764420 0.439467 BFGS: 14 15:08:34 -469.806429 0.406956 BFGS: 15 15:08:35 -469.847871 0.371129 BFGS: 16 15:08:36 -469.886037 0.339161 BFGS: 17 15:08:37 -469.922782 0.319158 BFGS: 18 15:08:38 -469.956283 0.337211 BFGS: 19 15:08:38 -469.989258 0.353560 BFGS: 20 15:08:39 -470.020507 0.369190 BFGS: 21 15:08:40 -470.050919 0.383316 BFGS: 22 15:08:40 -470.080620 0.393793 BFGS: 23 15:08:41 -470.110044 0.400180 BFGS: 24 15:08:42 -470.139524 0.403191 BFGS: 25 15:08:42 -470.169220 0.402542 BFGS: 26 15:08:43 -470.199336 0.398682 BFGS: 27 15:08:44 -470.229926 0.391384 BFGS: 28 15:08:44 -470.261214 0.380816 BFGS: 29 15:08:45 -470.293127 0.393177 BFGS: 30 15:08:46 -470.325579 0.397920 BFGS: 31 15:08:47 -470.359591 0.408376 BFGS: 32 15:08:47 -470.394261 0.408506 BFGS: 33 15:08:48 -470.430037 0.415800 BFGS: 34 15:08:48 -470.466344 0.422457 BFGS: 35 15:08:49 -470.503174 0.422921 BFGS: 36 15:08:49 -470.539669 0.432107 BFGS: 37 15:08:49 -470.577441 0.423864 BFGS: 38 15:08:50 -470.614286 0.432253 BFGS: 39 15:08:50 -470.652511 0.427315 BFGS: 40 15:08:51 -470.690844 0.428322 BFGS: 41 15:08:51 -470.730127 0.437253 BFGS: 42 15:08:51 -470.769717 0.452919 BFGS: 43 15:08:52 -470.809769 0.466073 BFGS: 44 15:08:53 -470.850501 0.475502 BFGS: 45 15:08:53 -470.892026 0.484527 BFGS: 46 15:08:54 -470.931436 0.496578 BFGS: 47 15:08:54 -470.971511 0.505831 BFGS: 48 15:08:54 -471.011971 0.513517 BFGS: 49 15:08:55 -471.052557 0.518643 BFGS: 50 15:08:55 -471.093074 0.522967 BFGS: 51 15:08:55 -471.133731 0.523019 BFGS: 52 15:08:55 -471.173459 0.521722 BFGS: 53 15:08:56 -471.213301 0.518194 BFGS: 54 15:08:56 -471.252488 0.514770 BFGS: 55 15:08:57 -471.291873 0.509972 BFGS: 56 15:08:57 -471.330558 0.504048 BFGS: 57 15:08:57 -471.370075 0.496659 BFGS: 58 15:08:58 -471.409407 0.484282 BFGS: 59 15:08:58 -471.447097 0.474100 BFGS: 60 15:08:59 -471.483727 0.462492 BFGS: 61 15:08:59 -471.520269 0.448256 BFGS: 62 15:09:00 -471.555001 0.432319 BFGS: 63 15:09:00 -471.588181 0.422878 BFGS: 64 15:09:01 -471.622592 0.403863 BFGS: 65 15:09:01 -471.655340 0.429868 BFGS: 66 15:09:01 -471.688044 0.402678 BFGS: 67 15:09:02 -471.720051 0.370209 BFGS: 68 15:09:02 -471.749283 0.340830 BFGS: 69 15:09:03 -471.777693 0.310913 BFGS: 70 15:09:03 -471.803984 0.282498 BFGS: 71 15:09:04 -471.830001 0.258610 BFGS: 72 15:09:04 -471.855491 0.245891 BFGS: 73 15:09:04 -471.877186 0.219327 BFGS: 74 15:09:05 -471.898504 0.197136 BFGS: 75 15:09:05 -471.917044 0.171276 BFGS: 76 15:09:06 -471.935413 0.142305 BFGS: 77 15:09:06 -471.949608 0.123849 BFGS: 78 15:09:06 -471.965558 0.149659 BFGS: 79 15:09:07 -471.977614 0.152840 BFGS: 80 15:09:07 -471.990183 0.128388 BFGS: 81 15:09:08 -472.001170 0.138090 BFGS: 82 15:09:08 -472.011297 0.146828 BFGS: 83 15:09:08 -472.021902 0.166667 BFGS: 84 15:09:09 -472.031967 0.186272 BFGS: 85 15:09:09 -472.043289 0.199585 BFGS: 86 15:09:09 -472.058217 0.240417 BFGS: 87 15:09:10 -472.081977 0.391687 BFGS: 88 15:09:10 -472.107229 0.443281 BFGS: 89 15:09:10 -472.123681 0.285783 BFGS: 90 15:09:11 -472.138525 0.230124 BFGS: 91 15:09:11 -472.151728 0.259164 BFGS: 92 15:09:11 -472.164302 0.225434 BFGS: 93 15:09:11 -472.177244 0.205006 BFGS: 94 15:09:12 -472.190721 0.184424 BFGS: 95 15:09:12 -472.208074 0.188042 BFGS: 96 15:09:12 -472.229316 0.235644 BFGS: 97 15:09:12 -472.253334 0.250451 BFGS: 98 15:09:13 -472.274174 0.353026 BFGS: 99 15:09:13 -472.289045 0.370606 BFGS: 100 15:09:13 -472.303570 0.357132 BFGS: 101 15:09:14 -472.319392 0.325455 BFGS: 102 15:09:14 -472.335317 0.285382 BFGS: 103 15:09:14 -472.352159 0.237031 BFGS: 104 15:09:14 -472.368655 0.185705 BFGS: 105 15:09:15 -472.386006 0.173139 BFGS: 106 15:09:15 -472.403117 0.203453 BFGS: 107 15:09:15 -472.419596 0.190224 BFGS: 108 15:09:16 -472.436534 0.257673 BFGS: 109 15:09:16 -472.452175 0.234072 BFGS: 110 15:09:16 -472.472457 0.264893 BFGS: 111 15:09:16 -472.484190 0.556107 BFGS: 112 15:09:16 -472.508943 0.231659 BFGS: 113 15:09:17 -472.527925 0.219281 BFGS: 114 15:09:17 -472.548433 0.227575 BFGS: 115 15:09:17 -472.562694 0.218644 BFGS: 116 15:09:17 -472.576216 0.177783 BFGS: 117 15:09:17 -472.584216 0.154638 BFGS: 118 15:09:17 -472.592743 0.205649 BFGS: 119 15:09:18 -472.599345 0.195548 BFGS: 120 15:09:18 -472.606601 0.146907 BFGS: 121 15:09:18 -472.613028 0.116735 BFGS: 122 15:09:18 -472.619380 0.103602 BFGS: 123 15:09:18 -472.624660 0.096075 BFGS: 124 15:09:18 -472.629224 0.119348 BFGS: 125 15:09:18 -472.634406 0.149486 BFGS: 126 15:09:19 -472.638972 0.131760 BFGS: 127 15:09:19 -472.643345 0.114143 BFGS: 128 15:09:19 -472.647461 0.084804 BFGS: 129 15:09:19 -472.651443 0.144984 BFGS: 130 15:09:19 -472.655496 0.113091 BFGS: 131 15:09:19 -472.662333 0.094367 BFGS: 132 15:09:19 -472.666327 0.112694 BFGS: 133 15:09:20 -472.671024 0.086847 BFGS: 134 15:09:20 -472.675173 0.060285 BFGS: 135 15:09:20 -472.676543 0.056333 BFGS: 136 15:09:20 -472.678356 0.046910 BFGS: 137 15:09:20 -472.679543 0.050216 BFGS: 138 15:09:20 -472.680857 0.058271 BFGS: 139 15:09:20 -472.681941 0.055431 BFGS: 140 15:09:20 -472.682931 0.035811 BFGS: 141 15:09:21 -472.683646 0.037169 BFGS: 142 15:09:21 -472.684322 0.037616 BFGS: 143 15:09:21 -472.685014 0.038071 BFGS: 144 15:09:21 -472.685900 0.042664 BFGS: 145 15:09:21 -472.686920 0.039025 BFGS: 146 15:09:21 -472.687999 0.042949 BFGS: 147 15:09:21 -472.688921 0.042700 BFGS: 148 15:09:22 -472.689724 0.047106 BFGS: 149 15:09:22 -472.690526 0.052148 BFGS: 150 15:09:22 -472.691489 0.052932 BFGS: 151 15:09:22 -472.692591 0.047321 BFGS: 152 15:09:22 -472.693688 0.052455 BFGS: 153 15:09:22 -472.694714 0.059237 BFGS: 154 15:09:22 -472.695727 0.051287 BFGS: 155 15:09:22 -472.696739 0.047510 BFGS: 156 15:09:23 -472.697586 0.047461 BFGS: 157 15:09:23 -472.698243 0.043591 BFGS: 158 15:09:23 -472.698810 0.040086 BFGS: 159 15:09:23 -472.699462 0.032581 BFGS: 160 15:09:23 -472.700150 0.030250 BFGS: 161 15:09:23 -472.700743 0.027342 BFGS: 162 15:09:23 -472.701116 0.021774 BFGS: 163 15:09:23 -472.701339 0.021706 BFGS: 164 15:09:24 -472.701448 0.017353 BFGS: 165 15:09:24 -472.701540 0.021103 BFGS: 166 15:09:24 -472.701663 0.020086 BFGS: 167 15:09:24 -472.701906 0.018457 BFGS: 168 15:09:24 -472.702259 0.017508 BFGS: 169 15:09:24 -472.702677 0.017963 BFGS: 170 15:09:24 -472.703048 0.020575 BFGS: 171 15:09:24 -472.703438 0.023672 BFGS: 172 15:09:24 -472.703854 0.025171 BFGS: 173 15:09:25 -472.704229 0.027731 BFGS: 174 15:09:25 -472.704396 0.021394 BFGS: 175 15:09:25 -472.704453 0.017181 BFGS: 176 15:09:25 -472.704481 0.014907 BFGS: 177 15:09:25 -472.704565 0.012394 BFGS: 178 15:09:25 -472.704665 0.014563 BFGS: 179 15:09:25 -472.704791 0.015556 BFGS: 180 15:09:25 -472.704890 0.015347 BFGS: 181 15:09:26 -472.704972 0.012038 BFGS: 182 15:09:26 -472.704982 0.009125 BFGS: 183 15:09:26 -472.704973 0.011428 BFGS: 184 15:09:26 -472.704951 0.010699 BFGS: 185 15:09:26 -472.704953 0.011513 BFGS: 186 15:09:26 -472.704970 0.009460 BFGS: 187 15:09:26 -472.705013 0.008018 BFGS: 188 15:09:26 -472.705044 0.005990 BFGS: 189 15:09:26 -472.705067 0.006524 BFGS: 190 15:09:27 -472.705062 0.007903 BFGS: 191 15:09:27 -472.705028 0.010716 BFGS: 192 15:09:27 -472.704977 0.008859 BFGS: 193 15:09:27 -472.704945 0.004583 BFGS: 194 15:09:27 -472.704934 0.004041 BFGS: 195 15:09:27 -472.704944 0.004180 BFGS: 196 15:09:27 -472.704962 0.004772 BFGS: 197 15:09:27 -472.704982 0.003629 BFGS: 198 15:09:27 -472.705001 0.004716 BFGS: 199 15:09:27 -472.705020 0.005373 BFGS: 200 15:09:27 -472.705030 0.004689 BFGS: 201 15:09:27 -472.705031 0.005540 BFGS: 202 15:09:28 -472.705034 0.005951 BFGS: 203 15:09:28 -472.705049 0.005421 BFGS: 204 15:09:28 -472.705089 0.006411 BFGS: 205 15:09:28 -472.705149 0.007019 BFGS: 206 15:09:28 -472.705199 0.005216 BFGS: 207 15:09:28 -472.705221 0.003788 BFGS: 208 15:09:28 -472.705228 0.003522 BFGS: 209 15:09:28 -472.705220 0.006593 BFGS: 210 15:09:28 -472.705203 0.007420 BFGS: 211 15:09:29 -472.705190 0.004940 BFGS: 212 15:09:29 -472.705191 0.001818 BFGS: 213 15:09:29 -472.705200 0.001475 BFGS: 214 15:09:29 -472.705212 0.001989 BFGS: 215 15:09:29 -472.705222 0.002281 BFGS: 216 15:09:29 -472.705227 0.001983 BFGS: 217 15:09:29 -472.705226 0.002333 BFGS: 218 15:09:29 -472.705215 0.002695 BFGS: 219 15:09:29 -472.705194 0.003301 BFGS: 220 15:09:30 -472.705174 0.003642 BFGS: 221 15:09:30 -472.705163 0.003328 BFGS: 222 15:09:30 -472.705163 0.002451 BFGS: 223 15:09:30 -472.705171 0.002625 BFGS: 224 15:09:30 -472.705183 0.002436 BFGS: 225 15:09:30 -472.705191 0.001783 BFGS: 226 15:09:30 -472.705193 0.001633 BFGS: 227 15:09:30 -472.705190 0.001109 BFGS: 228 15:09:30 -472.705185 0.000895 BFGS: 229 15:09:30 -472.705183 0.000831 BFGS: 230 15:09:30 -472.705183 0.000866 BFGS: 231 15:09:31 -472.705186 0.000746 BFGS: 232 15:09:31 -472.705189 0.000465 BFGS: 233 15:09:31 -472.705192 0.000303 BFGS: 234 15:09:31 -472.705192 0.000309 BFGS: 235 15:09:31 -472.705193 0.000294 BFGS: 236 15:09:31 -472.705193 0.000463 BFGS: 237 15:09:31 -472.705194 0.000509 BFGS: 238 15:09:31 -472.705196 0.000432 BFGS: 239 15:09:31 -472.705197 0.000348 BFGS: 240 15:09:31 -472.705197 0.000294 BFGS: 241 15:09:32 -472.705198 0.000425 BFGS: 242 15:09:32 -472.705198 0.000578 BFGS: 243 15:09:32 -472.705198 0.000752 BFGS: 244 15:09:32 -472.705197 0.000759 BFGS: 245 15:09:32 -472.705195 0.000672 BFGS: 246 15:09:32 -472.705194 0.000715 BFGS: 247 15:09:32 -472.705193 0.000885 BFGS: 248 15:09:33 -472.705192 0.000938 BFGS: 249 15:09:33 -472.705192 0.000664 BFGS: 250 15:09:33 -472.705192 0.000458 BFGS: 251 15:09:33 -472.705193 0.000267 BFGS: 252 15:09:33 -472.705193 0.000239 BFGS: 253 15:09:34 -472.705193 0.000230 BFGS: 254 15:09:34 -472.705193 0.000143 BFGS: 255 15:09:34 -472.705192 0.000057 BFGS: 256 15:09:34 -472.705192 0.000043 BFGS: 257 15:09:34 -472.705192 0.000043 BFGS: 258 15:09:35 -472.705192 0.000043 BFGS: 259 15:09:35 -472.705192 0.000042 BFGS: 260 15:09:35 -472.705192 0.000041 BFGS: 261 15:09:35 -472.705192 0.000040 BFGS: 262 15:09:35 -472.705192 0.000039 BFGS: 263 15:09:35 -472.705192 0.000048 BFGS: 264 15:09:35 -472.705192 0.000059 BFGS: 265 15:09:35 -472.705192 0.000081 BFGS: 266 15:09:35 -472.705192 0.000100 BFGS: 267 15:09:36 -472.705192 0.000078 BFGS: 268 15:09:36 -472.705192 0.000029 BFGS: 269 15:09:36 -472.705192 0.000014 BFGS: 270 15:09:36 -472.705192 0.000014 BFGS: 271 15:09:36 -472.705192 0.000014 BFGS: 272 15:09:36 -472.705192 0.000016 BFGS: 273 15:09:36 -472.705192 0.000016 BFGS: 274 15:09:36 -472.705191 0.000024 BFGS: 275 15:09:36 -472.705191 0.000033 BFGS: 276 15:09:37 -472.705191 0.000053 BFGS: 277 15:09:37 -472.705191 0.000078 BFGS: 278 15:09:37 -472.705191 0.000107 BFGS: 279 15:09:37 -472.705191 0.000122 BFGS: 280 15:09:37 -472.705191 0.000091 BFGS: 281 15:09:37 -472.705192 0.000033 BFGS: 282 15:09:37 -472.705192 0.000004 BFGS: 283 15:09:37 -472.705192 0.000000 BFGS: 284 15:09:37 -472.705192 0.000000 BFGS: 285 15:09:37 -472.705192 0.000000 BFGS: 286 15:09:37 -472.705192 0.000000 BFGS: 287 15:09:37 -472.705192 0.000000 BFGS: 288 15:09:37 -472.705192 0.000000 BFGS: 289 15:09:37 -472.705192 0.000000 BFGS: 290 15:09:37 -472.705192 0.000000 BFGS: 291 15:09:37 -472.705192 0.000000 BFGS: 292 15:09:38 -472.705192 0.000000 BFGS: 293 15:09:38 -472.705192 0.000000 BFGS: 294 15:09:38 -472.705192 0.000000 BFGS: 295 15:09:38 -472.705192 0.000000 BFGS: 296 15:09:38 -472.705192 0.000000 BFGS: 297 15:09:38 -472.705192 0.000000 BFGS: 298 15:09:38 -472.705192 0.000000 BFGS: 299 15:09:38 -472.705192 0.000000 BFGS: 300 15:09:38 -472.705192 0.000000 BFGS: 301 15:09:38 -472.705192 0.000000 BFGS: 302 15:09:38 -472.705192 0.000000 BFGS: 303 15:09:38 -472.705192 0.000000 BFGS: 304 15:09:38 -472.705192 0.000000 BFGS: 305 15:09:38 -472.705192 0.000000 BFGS: 306 15:09:38 -472.705192 0.000000 BFGS: 307 15:09:38 -472.705192 0.000000 BFGS: 308 15:09:38 -472.705192 0.000000 BFGS: 309 15:09:39 -472.705192 0.000000 BFGS: 310 15:09:39 -472.705192 0.000000 BFGS: 311 15:09:39 -472.705192 0.000000 BFGS: 312 15:09:39 -472.705192 0.000000 BFGS: 313 15:09:39 -472.705192 0.000000 BFGS: 314 15:09:39 -472.705192 0.000000 BFGS: 315 15:09:39 -472.705192 0.000000 BFGS: 316 15:09:39 -472.705192 0.000000 BFGS: 317 15:09:39 -472.705192 0.000000 BFGS: 318 15:09:39 -472.705192 0.000000 BFGS: 319 15:09:39 -472.705192 0.000000 BFGS: 320 15:09:39 -472.705192 0.000000 BFGS: 321 15:09:39 -472.705192 0.000000 BFGS: 322 15:09:39 -472.705192 0.000000 BFGS: 323 15:09:39 -472.705192 0.000000 BFGS: 324 15:09:39 -472.705192 0.000000 BFGS: 325 15:09:39 -472.705192 0.000000 BFGS: 326 15:09:39 -472.705192 0.000000 BFGS: 327 15:09:40 -472.705192 0.000000 BFGS: 328 15:09:40 -472.705192 0.000000 BFGS: 329 15:09:40 -472.705192 0.000000 BFGS: 330 15:09:40 -472.705192 0.000000 BFGS: 331 15:09:40 -472.705192 0.000000 BFGS: 332 15:09:40 -472.705192 0.000000 BFGS: 333 15:09:40 -472.705192 0.000000 BFGS: 334 15:09:40 -472.705192 0.000000 BFGS: 335 15:09:40 -472.705192 0.000000 BFGS: 336 15:09:40 -472.705192 0.000000 BFGS: 337 15:09:40 -472.705192 0.000000 BFGS: 338 15:09:40 -472.705192 0.000000 BFGS: 339 15:09:40 -472.705192 0.000000 BFGS: 340 15:09:40 -472.705192 0.000000 BFGS: 341 15:09:40 -472.705192 0.000000 BFGS: 342 15:09:40 -472.705192 0.000000 BFGS: 343 15:09:40 -472.705192 0.000000 BFGS: 344 15:09:40 -472.705192 0.000000 BFGS: 345 15:09:41 -472.705192 0.000000 BFGS: 346 15:09:41 -472.705192 0.000000 BFGS: 347 15:09:41 -472.705192 0.000000 BFGS: 348 15:09:41 -472.705192 0.000000 BFGS: 349 15:09:41 -472.705192 0.000000 BFGS: 350 15:09:41 -472.705192 0.000000 BFGS: 351 15:09:41 -472.705192 0.000000 BFGS: 352 15:09:41 -472.705192 0.000000 BFGS: 353 15:09:41 -472.705192 0.000000 BFGS: 354 15:09:41 -472.705192 0.000000 BFGS: 355 15:09:41 -472.705192 0.000000 BFGS: 356 15:09:41 -472.705192 0.000000 BFGS: 357 15:09:41 -472.705192 0.000000 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