element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 23:24:54 -552.840157 2.887939 BFGS: 1 23:24:55 -550.939128 18.215194 BFGS: 2 23:24:56 -553.623898 1.841098 BFGS: 3 23:24:57 -553.682708 2.539708 BFGS: 4 23:24:59 -553.940329 1.834674 BFGS: 5 23:25:00 -553.919423 9.444199 BFGS: 6 23:25:01 -554.297449 3.791288 BFGS: 7 23:25:03 -554.160586 1.885674 BFGS: 8 23:25:04 -554.270625 1.570117 BFGS: 9 23:25:06 -554.486873 1.687410 BFGS: 10 23:25:08 -552.935795 11.853244 BFGS: 11 23:25:10 -554.599915 0.904296 BFGS: 12 23:25:12 -554.646556 0.923941 BFGS: 13 23:25:14 -554.672609 4.389597 BFGS: 14 23:25:16 -554.725054 4.647972 BFGS: 15 23:25:17 -554.644549 1.518414 BFGS: 16 23:25:19 -554.752702 1.684393 BFGS: 17 23:25:20 -554.594215 9.349075 BFGS: 18 23:25:21 -554.832967 1.331867 BFGS: 19 23:25:22 -554.868169 0.752405 BFGS: 20 23:25:23 -554.907136 2.355721 BFGS: 21 23:25:23 -554.930585 0.798389 BFGS: 22 23:25:24 -554.974151 0.292047 BFGS: 23 23:25:25 -555.025359 0.556788 BFGS: 24 23:25:26 -555.067548 0.735430 BFGS: 25 23:25:27 -555.104489 0.785682 BFGS: 26 23:25:28 -555.137743 0.743608 BFGS: 27 23:25:29 -555.169265 0.645152 BFGS: 28 23:25:30 -555.200660 0.487842 BFGS: 29 23:25:31 -555.232376 0.339649 BFGS: 30 23:25:32 -555.263536 0.307958 BFGS: 31 23:25:33 -555.293963 0.233986 BFGS: 32 23:25:34 -555.322770 0.326590 BFGS: 33 23:25:35 -555.350627 0.420431 BFGS: 34 23:25:35 -555.376660 0.462687 BFGS: 35 23:25:36 -555.399277 0.417075 BFGS: 36 23:25:37 -555.420869 0.265535 BFGS: 37 23:25:38 -555.440218 0.211820 BFGS: 38 23:25:40 -555.459329 0.209268 BFGS: 39 23:25:41 -555.478331 0.343163 BFGS: 40 23:25:42 -555.499254 0.312222 BFGS: 41 23:25:43 -555.520478 0.278297 BFGS: 42 23:25:44 -555.542051 0.258130 BFGS: 43 23:25:45 -555.560663 0.266704 BFGS: 44 23:25:47 -555.579020 0.233643 BFGS: 45 23:25:48 -555.595235 0.214505 BFGS: 46 23:25:50 -555.609179 0.234637 BFGS: 47 23:25:52 -555.623627 0.288125 BFGS: 48 23:25:54 -555.637305 0.294008 BFGS: 49 23:25:55 -555.650944 0.321820 BFGS: 50 23:25:56 -555.662652 0.338123 BFGS: 51 23:25:58 -555.673243 0.342894 BFGS: 52 23:25:59 -555.683816 0.336582 BFGS: 53 23:26:00 -555.694811 0.318067 BFGS: 54 23:26:01 -555.705514 0.293042 BFGS: 55 23:26:02 -555.717956 0.304610 BFGS: 56 23:26:03 -555.730535 0.227395 BFGS: 57 23:26:05 -555.744466 0.249211 BFGS: 58 23:26:06 -555.760019 0.208945 BFGS: 59 23:26:07 -555.773830 0.207619 BFGS: 60 23:26:08 -555.788079 0.198724 BFGS: 61 23:26:09 -555.801819 0.338282 BFGS: 62 23:26:10 -555.818649 0.659750 BFGS: 63 23:26:11 -555.147112 28.746516 BFGS: 64 23:26:12 -555.786464 7.241187 BFGS: 65 23:26:12 -555.837297 5.177963 BFGS: 66 23:26:13 -555.885992 2.921962 BFGS: 67 23:26:15 -555.916478 1.409668 BFGS: 68 23:26:16 -555.938964 0.499856 BFGS: 69 23:26:18 -555.955232 0.258453 BFGS: 70 23:26:19 -555.968609 0.621856 BFGS: 71 23:26:20 -555.979191 0.865648 BFGS: 72 23:26:20 -555.988517 1.002108 BFGS: 73 23:26:22 -555.997863 1.087196 BFGS: 74 23:26:23 -556.006149 1.125815 BFGS: 75 23:26:24 -556.014876 1.138147 BFGS: 76 23:26:26 -556.023601 1.119923 BFGS: 77 23:26:27 -556.034514 1.042582 BFGS: 78 23:26:28 -556.043140 0.862132 BFGS: 79 23:26:29 -556.051434 0.479800 BFGS: 80 23:26:30 -556.056975 0.240384 BFGS: 81 23:26:31 -556.065565 0.506153 BFGS: 82 23:26:32 -556.070011 0.383421 BFGS: 83 23:26:34 -556.076424 0.291041 BFGS: 84 23:26:35 -556.082492 0.221741 BFGS: 85 23:26:36 -556.088134 0.199430 BFGS: 86 23:26:37 -556.093534 0.208421 BFGS: 87 23:26:39 -556.101199 0.211260 BFGS: 88 23:26:40 -556.106384 0.162762 BFGS: 89 23:26:42 -556.110101 0.171756 BFGS: 90 23:26:43 -556.111166 0.070327 BFGS: 91 23:26:44 -556.111557 0.090753 BFGS: 92 23:26:45 -556.112350 0.128308 BFGS: 93 23:26:47 -556.113346 0.091119 BFGS: 94 23:26:48 -556.113290 0.057707 BFGS: 95 23:26:49 -556.114838 0.046274 BFGS: 96 23:26:50 -556.116946 0.072045 BFGS: 97 23:26:52 -556.117346 0.077028 BFGS: 98 23:26:53 -556.117283 0.052955 BFGS: 99 23:26:55 -556.116787 0.063036 BFGS: 100 23:26:56 -556.116155 0.067130 BFGS: 101 23:26:57 -556.116587 0.102544 BFGS: 102 23:26:58 -556.114683 0.126669 BFGS: 103 23:26:59 -556.117785 0.111217 BFGS: 104 23:27:00 -556.126481 0.053936 BFGS: 105 23:27:01 -556.128883 0.076539 BFGS: 106 23:27:03 -556.130910 0.057482 BFGS: 107 23:27:04 -556.131456 0.050268 BFGS: 108 23:27:05 -556.131298 0.049681 BFGS: 109 23:27:06 -556.131692 0.058306 BFGS: 110 23:27:07 -556.132800 0.074920 BFGS: 111 23:27:08 -556.134482 0.083427 BFGS: 112 23:27:09 -556.135994 0.082093 BFGS: 113 23:27:10 -556.137181 0.069797 BFGS: 114 23:27:11 -556.140596 0.057542 BFGS: 115 23:27:12 -556.139621 0.045738 BFGS: 116 23:27:14 -556.139141 0.026623 BFGS: 117 23:27:15 -556.138971 0.024076 BFGS: 118 23:27:16 -556.139354 0.030740 BFGS: 119 23:27:16 -556.139959 0.040954 BFGS: 120 23:27:18 -556.140492 0.047143 BFGS: 121 23:27:20 -556.140682 0.042610 BFGS: 122 23:27:21 -556.140436 0.028357 BFGS: 123 23:27:22 -556.139741 0.025985 BFGS: 124 23:27:23 -556.138931 0.022342 BFGS: 125 23:27:24 -556.138296 0.036200 BFGS: 126 23:27:25 -556.138225 0.042874 BFGS: 127 23:27:27 -556.138768 0.034533 BFGS: 128 23:27:28 -556.139834 0.051017 BFGS: 129 23:27:30 -556.143166 0.056850 BFGS: 130 23:27:31 -556.141866 0.032290 BFGS: 131 23:27:32 -556.141812 0.029803 BFGS: 132 23:27:34 -556.141941 0.022578 BFGS: 133 23:27:35 -556.142273 0.020312 BFGS: 134 23:27:36 -556.142689 0.022302 BFGS: 135 23:27:38 -556.143089 0.026187 BFGS: 136 23:27:39 -556.143514 0.033272 BFGS: 137 23:27:40 -556.143869 0.043362 BFGS: 138 23:27:41 -556.144034 0.039091 BFGS: 139 23:27:43 -556.141285 0.103850 BFGS: 140 23:27:44 -556.143372 0.042830 BFGS: 141 23:27:46 -556.143752 0.023032 BFGS: 142 23:27:47 -556.143964 0.016469 BFGS: 143 23:27:49 -556.143799 0.021737 BFGS: 144 23:27:51 -556.143716 0.017129 BFGS: 145 23:27:52 -556.143848 0.014586 BFGS: 146 23:27:54 -556.144297 0.017419 BFGS: 147 23:27:55 -556.144799 0.021220 BFGS: 148 23:27:56 -556.145173 0.020314 BFGS: 149 23:27:57 -556.145292 0.018680 BFGS: 150 23:27:57 -556.145236 0.016245 BFGS: 151 23:27:59 -556.145052 0.018302 BFGS: 152 23:28:00 -556.144820 0.020153 BFGS: 153 23:28:02 -556.144579 0.020273 BFGS: 154 23:28:03 -556.144417 0.033826 BFGS: 155 23:28:04 -556.144404 0.037782 BFGS: 156 23:28:05 -556.144510 0.029763 BFGS: 157 23:28:06 -556.144622 0.016021 BFGS: 158 23:28:07 -556.144708 0.007667 BFGS: 159 23:28:08 -556.144737 0.015356 BFGS: 160 23:28:09 -556.144695 0.021973 BFGS: 161 23:28:09 -556.144602 0.020462 BFGS: 162 23:28:10 -556.144501 0.016909 BFGS: 163 23:28:12 -556.144408 0.018202 BFGS: 164 23:28:13 -556.144341 0.021621 BFGS: 165 23:28:14 -556.144320 0.021321 BFGS: 166 23:28:15 -556.144358 0.017400 BFGS: 167 23:28:16 -556.144454 0.015502 BFGS: 168 23:28:17 -556.144615 0.015348 BFGS: 169 23:28:18 -556.144821 0.030333 BFGS: 170 23:28:19 -556.144254 0.141071 BFGS: 171 23:28:20 -556.145308 0.029442 BFGS: 172 23:28:21 -556.145266 0.028848 BFGS: 173 23:28:23 -556.145141 0.044349 BFGS: 174 23:28:23 -556.145090 0.043066 BFGS: 175 23:28:24 -556.145000 0.027731 BFGS: 176 23:28:25 -556.145047 0.010972 BFGS: 177 23:28:26 -556.145241 0.011358 BFGS: 178 23:28:27 -556.145422 0.016120 BFGS: 179 23:28:29 -556.145604 0.014758 BFGS: 180 23:28:30 -556.145666 0.013020 BFGS: 181 23:28:31 -556.145613 0.010832 BFGS: 182 23:28:33 -556.145468 0.007480 BFGS: 183 23:28:34 -556.145322 0.005548 BFGS: 184 23:28:36 -556.145203 0.005145 BFGS: 185 23:28:38 -556.145146 0.006416 BFGS: 186 23:28:39 -556.145191 0.010223 BFGS: 187 23:28:41 -556.145368 0.013616 BFGS: 188 23:28:43 -556.145656 0.018327 BFGS: 189 23:28:45 -556.146025 0.023595 BFGS: 190 23:28:46 -556.146369 0.025785 BFGS: 191 23:28:48 -556.146540 0.022008 BFGS: 192 23:28:49 -556.146468 0.014553 BFGS: 193 23:28:49 -556.146257 0.010829 BFGS: 194 23:28:50 -556.146028 0.011444 BFGS: 195 23:28:50 -556.145902 0.012529 BFGS: 196 23:28:51 -556.145926 0.008938 BFGS: 197 23:28:52 -556.146027 0.006554 BFGS: 198 23:28:54 -556.146124 0.007630 BFGS: 199 23:28:56 -556.146157 0.010266 BFGS: 200 23:28:57 -556.146075 0.008917 BFGS: 201 23:29:00 -556.145912 0.005536 BFGS: 202 23:29:01 -556.145735 0.007158 BFGS: 203 23:29:02 -556.145585 0.009281 BFGS: 204 23:29:04 -556.145535 0.012004 BFGS: 205 23:29:05 -556.145630 0.010013 BFGS: 206 23:29:07 -556.145803 0.006850 BFGS: 207 23:29:08 -556.145966 0.007274 BFGS: 208 23:29:10 -556.146065 0.009189 BFGS: 209 23:29:11 -556.146032 0.008315 BFGS: 210 23:29:12 -556.145872 0.005410 BFGS: 211 23:29:13 -556.145700 0.005387 BFGS: 212 23:29:15 -556.145616 0.006840 BFGS: 213 23:29:16 -556.145670 0.005414 BFGS: 214 23:29:17 -556.145819 0.004169 BFGS: 215 23:29:18 -556.145953 0.004104 BFGS: 216 23:29:19 -556.146045 0.003977 BFGS: 217 23:29:20 -556.146092 0.004258 BFGS: 218 23:29:20 -556.146068 0.004450 BFGS: 219 23:29:21 -556.145994 0.004959 BFGS: 220 23:29:22 -556.145919 0.004969 BFGS: 221 23:29:23 -556.145874 0.003644 BFGS: 222 23:29:24 -556.145878 0.002629 BFGS: 223 23:29:25 -556.145920 0.002235 BFGS: 224 23:29:25 -556.145971 0.003080 BFGS: 225 23:29:26 -556.146013 0.003003 BFGS: 226 23:29:27 -556.146037 0.002292 BFGS: 227 23:29:28 -556.146036 0.001577 BFGS: 228 23:29:28 -556.146023 0.001845 BFGS: 229 23:29:29 -556.146014 0.001681 BFGS: 230 23:29:30 -556.146017 0.001004 BFGS: 231 23:29:31 -556.146027 0.000498 BFGS: 232 23:29:31 -556.146038 0.000592 BFGS: 233 23:29:32 -556.146046 0.000644 BFGS: 234 23:29:33 -556.146052 0.000555 BFGS: 235 23:29:34 -556.146054 0.000387 BFGS: 236 23:29:34 -556.146052 0.000184 BFGS: 237 23:29:35 -556.146051 0.000135 BFGS: 238 23:29:36 -556.146051 0.000114 BFGS: 239 23:29:36 -556.146052 0.000146 BFGS: 240 23:29:37 -556.146053 0.000209 BFGS: 241 23:29:38 -556.146054 0.000214 BFGS: 242 23:29:39 -556.146053 0.000154 BFGS: 243 23:29:39 -556.146052 0.000126 BFGS: 244 23:29:40 -556.146049 0.000180 BFGS: 245 23:29:41 -556.146047 0.000198 BFGS: 246 23:29:42 -556.146046 0.000145 BFGS: 247 23:29:42 -556.146047 0.000106 BFGS: 248 23:29:43 -556.146048 0.000180 BFGS: 249 23:29:44 -556.146049 0.000277 BFGS: 250 23:29:44 -556.146050 0.000319 BFGS: 251 23:29:45 -556.146049 0.000217 BFGS: 252 23:29:46 -556.146046 0.000160 BFGS: 253 23:29:47 -556.146045 0.000253 BFGS: 254 23:29:47 -556.146045 0.000369 BFGS: 255 23:29:48 -556.146047 0.000272 BFGS: 256 23:29:49 -556.146049 0.000180 BFGS: 257 23:29:51 -556.146049 0.000210 BFGS: 258 23:29:52 -556.146048 0.000262 BFGS: 259 23:29:54 -556.146044 0.000210 BFGS: 260 23:29:56 -556.146040 0.000131 BFGS: 261 23:29:57 -556.146037 0.000209 BFGS: 262 23:29:58 -556.146035 0.000403 BFGS: 263 23:30:00 -556.146032 0.000648 BFGS: 264 23:30:02 -556.146033 0.000842 BFGS: 265 23:30:03 -556.146038 0.000721 BFGS: 266 23:30:05 -556.146046 0.000296 BFGS: 267 23:30:06 -556.146052 0.000181 BFGS: 268 23:30:08 -556.146054 0.000283 BFGS: 269 23:30:10 -556.146053 0.000247 BFGS: 270 23:30:11 -556.146051 0.000085 BFGS: 271 23:30:13 -556.146050 0.000028 BFGS: 272 23:30:15 -556.146050 0.000049 BFGS: 273 23:30:17 -556.146050 0.000022 BFGS: 274 23:30:18 -556.146050 0.000011 BFGS: 275 23:30:19 -556.146051 0.000036 BFGS: 276 23:30:20 -556.146051 0.000014 BFGS: 277 23:30:21 -556.146051 0.000014 BFGS: 278 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9909 02:10:59 -556.146051 0.000011 BFGS: 9910 02:10:59 -556.146051 0.000016 BFGS: 9911 02:10:59 -556.146051 0.000013 BFGS: 9912 02:11:00 -556.146051 0.000003 BFGS: 9913 02:11:00 -556.146051 0.000014 BFGS: 9914 02:11:00 -556.146051 0.000006 BFGS: 9915 02:11:00 -556.146051 0.000004 BFGS: 9916 02:11:00 -556.146051 0.000010 BFGS: 9917 02:11:00 -556.146051 0.000017 BFGS: 9918 02:11:01 -556.146051 0.000017 BFGS: 9919 02:11:01 -556.146051 0.000016 BFGS: 9920 02:11:01 -556.146051 0.000016 BFGS: 9921 02:11:01 -556.146051 0.000016 BFGS: 9922 02:11:01 -556.146051 0.000008 BFGS: 9923 02:11:01 -556.146051 0.000003 BFGS: 9924 02:11:01 -556.146051 0.000002 BFGS: 9925 02:11:02 -556.146051 0.000003 BFGS: 9926 02:11:02 -556.146051 0.000012 BFGS: 9927 02:11:02 -556.146051 0.000005 BFGS: 9928 02:11:02 -556.146051 0.000010 BFGS: 9929 02:11:02 -556.146051 0.000018 BFGS: 9930 02:11:02 -556.146051 0.000014 BFGS: 9931 02:11:03 -556.146051 0.000013 BFGS: 9932 02:11:03 -556.146051 0.000003 BFGS: 9933 02:11:03 -556.146051 0.000006 BFGS: 9934 02:11:03 -556.146051 0.000016 BFGS: 9935 02:11:04 -556.146051 0.000004 BFGS: 9936 02:11:04 -556.146051 0.000017 BFGS: 9937 02:11:04 -556.146051 0.000007 BFGS: 9938 02:11:04 -556.146051 0.000004 BFGS: 9939 02:11:05 -556.146051 0.000015 BFGS: 9940 02:11:05 -556.146051 0.000015 BFGS: 9941 02:11:05 -556.146051 0.000016 BFGS: 9942 02:11:05 -556.146051 0.000009 BFGS: 9943 02:11:06 -556.146051 0.000005 BFGS: 9944 02:11:06 -556.146051 0.000017 BFGS: 9945 02:11:06 -556.146051 0.000017 BFGS: 9946 02:11:07 -556.146051 0.000016 BFGS: 9947 02:11:07 -556.146051 0.000018 BFGS: 9948 02:11:07 -556.146051 0.000002 BFGS: 9949 02:11:07 -556.146051 0.000015 BFGS: 9950 02:11:08 -556.146051 0.000010 BFGS: 9951 02:11:08 -556.146051 0.000012 BFGS: 9952 02:11:08 -556.146051 0.000018 BFGS: 9953 02:11:08 -556.146051 0.000013 BFGS: 9954 02:11:09 -556.146051 0.000017 BFGS: 9955 02:11:09 -556.146051 0.000018 BFGS: 9956 02:11:09 -556.146051 0.000011 BFGS: 9957 02:11:10 -556.146051 0.000003 BFGS: 9958 02:11:10 -556.146051 0.000016 BFGS: 9959 02:11:10 -556.146051 0.000006 BFGS: 9960 02:11:10 -556.146051 0.000004 BFGS: 9961 02:11:11 -556.146051 0.000012 BFGS: 9962 02:11:11 -556.146051 0.000012 BFGS: 9963 02:11:11 -556.146051 0.000009 BFGS: 9964 02:11:12 -556.146051 0.000014 BFGS: 9965 02:11:12 -556.146051 0.000004 BFGS: 9966 02:11:12 -556.146051 0.000008 BFGS: 9967 02:11:12 -556.146051 0.000006 BFGS: 9968 02:11:13 -556.146051 0.000008 BFGS: 9969 02:11:13 -556.146051 0.000005 BFGS: 9970 02:11:13 -556.146051 0.000017 BFGS: 9971 02:11:13 -556.146051 0.000015 BFGS: 9972 02:11:14 -556.146051 0.000001 BFGS: 9973 02:11:14 -556.146051 0.000005 BFGS: 9974 02:11:14 -556.146051 0.000006 BFGS: 9975 02:11:14 -556.146051 0.000006 BFGS: 9976 02:11:14 -556.146051 0.000001 BFGS: 9977 02:11:14 -556.146051 0.000013 BFGS: 9978 02:11:14 -556.146051 0.000016 BFGS: 9979 02:11:14 -556.146051 0.000009 BFGS: 9980 02:11:14 -556.146051 0.000017 BFGS: 9981 02:11:14 -556.146051 0.000008 BFGS: 9982 02:11:14 -556.146051 0.000006 BFGS: 9983 02:11:15 -556.146051 0.000016 BFGS: 9984 02:11:15 -556.146051 0.000016 BFGS: 9985 02:11:15 -556.146051 0.000013 BFGS: 9986 02:11:15 -556.146051 0.000018 BFGS: 9987 02:11:15 -556.146051 0.000017 BFGS: 9988 02:11:15 -556.146051 0.000009 BFGS: 9989 02:11:15 -556.146051 0.000017 BFGS: 9990 02:11:15 -556.146051 0.000008 BFGS: 9991 02:11:15 -556.146051 0.000013 BFGS: 9992 02:11:15 -556.146051 0.000017 BFGS: 9993 02:11:15 -556.146051 0.000009 BFGS: 9994 02:11:15 -556.146051 0.000001 BFGS: 9995 02:11:15 -556.146051 0.000012 BFGS: 9996 02:11:15 -556.146051 0.000016 BFGS: 9997 02:11:16 -556.146051 0.000016 BFGS: 9998 02:11:16 -556.146051 0.000008 BFGS: 9999 02:11:16 -556.146051 0.000004 BFGS: 10000 02:11:16 -556.146051 0.000018 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.635191317298814e-05 eV/Angstrom Maximum stress component: 1.1393820520532325e-08 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[9.09754726e-34 7.42241435e-01 0.00000000e+00] [1.12730477e-34 2.57758565e-01 0.00000000e+00] [3.65391863e-01 4.24131313e-34 1.83230610e-01] [6.34608137e-01 0.00000000e+00 8.16769390e-01] [6.07102888e-01 0.00000000e+00 4.24982042e-01] [3.92897112e-01 0.00000000e+00 5.75017958e-01] [9.73339044e-01 0.00000000e+00 1.03522382e-01] [2.66609563e-02 0.00000000e+00 8.96477618e-01] [6.56388284e-01 0.00000000e+00 1.05916286e-01] [3.43611716e-01 6.88035241e-33 8.94083714e-01] [3.82245163e-01 5.00000000e-01 3.79258102e-01] [6.17754837e-01 5.00000000e-01 6.20741898e-01] [7.64158925e-01 5.00000000e-01 2.58106895e-01] [2.35841075e-01 5.00000000e-01 7.41893105e-01] [7.74122117e-01 5.00000000e-01 9.28222684e-01] [2.25877883e-01 5.00000000e-01 7.17773162e-02] [5.31596887e-01 2.81922566e-01 3.89597792e-01] [4.68403113e-01 2.81922566e-01 6.10402208e-01] [4.68403113e-01 7.18077434e-01 6.10402208e-01] [5.31596887e-01 7.18077434e-01 3.89597792e-01] [7.42994496e-01 8.04977583e-01 3.09706377e-01] [2.57005504e-01 8.04977583e-01 6.90293623e-01] [2.57005504e-01 1.95022417e-01 6.90293623e-01] [7.42994496e-01 1.95022417e-01 3.09706377e-01] [1.41427077e-01 7.95993424e-01 9.89840305e-02] [8.58572923e-01 7.95993424e-01 9.01015969e-01] [8.58572923e-01 2.04006576e-01 9.01015969e-01] [1.41427077e-01 2.04006576e-01 9.89840305e-02] [3.63155352e-01 8.05022248e-01 3.26947462e-01] [6.36844648e-01 8.05022248e-01 6.73052538e-01] [6.36844648e-01 1.94977752e-01 6.73052538e-01] [3.63155352e-01 1.94977752e-01 3.26947462e-01] [2.97138905e-01 7.01173575e-01 1.81561390e-01] [7.02861095e-01 7.01173575e-01 8.18438610e-01] [7.02861095e-01 2.98826425e-01 8.18438610e-01] [2.97138905e-01 2.98826425e-01 1.81561390e-01] [5.12731688e-01 2.31119859e-01 1.68896949e-01] [4.87268312e-01 2.31119859e-01 8.31103051e-01] [4.87268312e-01 7.68880141e-01 8.31103051e-01] [5.12731688e-01 7.68880141e-01 1.68896949e-01] [7.30181463e-01 2.79192523e-01 1.43831204e-01] [2.69818537e-01 2.79192523e-01 8.56168796e-01] [2.69818537e-01 7.20807477e-01 8.56168796e-01] [7.30181463e-01 7.20807477e-01 1.43831204e-01] [9.25699860e-01 2.87958817e-01 1.80482346e-01] [7.43001398e-02 2.87958817e-01 8.19517654e-01] [7.43001398e-02 7.12041183e-01 8.19517654e-01] [9.25699860e-01 7.12041183e-01 1.80482346e-01] [6.48261851e-01 2.49125149e-01 9.98473245e-01] [3.51738149e-01 2.49125149e-01 1.52675539e-03] [3.51738149e-01 7.50874851e-01 1.52675539e-03] [6.48261851e-01 7.50874851e-01 9.98473245e-01] [3.30854269e-01 2.68776534e-01 5.07012402e-01] [6.69145731e-01 2.68776534e-01 4.92987598e-01] [6.69145731e-01 7.31223466e-01 4.92987598e-01] [3.30854269e-01 7.31223466e-01 5.07012402e-01] [6.37181711e-01 1.91718131e-01 1.02950831e-01] [3.62818289e-01 1.91718131e-01 8.97049169e-01] [3.62818289e-01 8.08281869e-01 8.97049169e-01] [6.37181711e-01 8.08281869e-01 1.02950831e-01] [3.82476075e-01 8.19502740e-01 2.15582384e-01] [6.17523925e-01 8.19502740e-01 7.84417616e-01] [6.17523925e-01 1.80497260e-01 7.84417616e-01] [3.82476075e-01 1.80497260e-01 2.15582384e-01] [3.98887240e-01 3.11364475e-01 4.01487507e-01] [6.01112760e-01 3.11364475e-01 5.98512493e-01] [6.01112760e-01 6.88635525e-01 5.98512493e-01] [3.98887240e-01 6.88635525e-01 4.01487507e-01] [6.41225289e-01 8.11391251e-01 4.03402996e-01] [3.58774711e-01 8.11391251e-01 5.96597004e-01] [3.58774711e-01 1.88608749e-01 5.96597004e-01] [6.41225289e-01 1.88608749e-01 4.03402996e-01] [7.90936759e-01 3.15174127e-01 2.24260490e-01] [2.09063241e-01 3.15174127e-01 7.75739510e-01] [2.09063241e-01 6.84825873e-01 7.75739510e-01] [7.90936759e-01 6.84825873e-01 2.24260490e-01] [1.10972079e-02 8.12332998e-01 9.71660190e-02] [9.88902792e-01 8.12332998e-01 9.02833981e-01] [9.88902792e-01 1.87667002e-01 9.02833981e-01] [1.10972079e-02 1.87667002e-01 9.71660190e-02] [7.46362366e-01 6.87377644e-01 9.10463895e-01] [2.53637634e-01 6.87377644e-01 8.95361049e-02] [2.53637634e-01 3.12622356e-01 8.95361049e-02] [7.46362366e-01 3.12622356e-01 9.10463895e-01]] cellpar = Cell([[12.172618474575769, 2.4182485420039174e-19, 0.008560755638105337], [1.7125767273027127e-19, 8.17358632732475, -3.487823123190805e-18], [4.057725522358285, -5.750579734850459e-18, 14.289335307317604]]) forces = [[-9.48063686e-27 -4.52480771e-07 1.93082061e-25] [ 9.48063686e-27 4.52480771e-07 -1.93082061e-25] [-2.13749630e-06 2.04561970e-24 -5.11733081e-06] [ 2.13749630e-06 -2.04561970e-24 5.11733081e-06] [ 3.44703177e-06 1.93272688e-24 -4.56500100e-06] [-3.44703177e-06 -1.93272688e-24 4.56500100e-06] [ 3.72734026e-07 1.62943036e-24 -3.97371758e-06] [-3.72734026e-07 -1.62943036e-24 3.97371758e-06] [ 1.79095738e-06 2.40233052e-24 -5.79730509e-06] [-1.79095738e-06 -2.40233052e-24 5.79730509e-06] [-4.31149874e-06 2.09517691e-24 -5.34608987e-06] [ 4.31149874e-06 -2.09517691e-24 5.34608987e-06] [ 3.73809603e-06 3.35819370e-24 -8.04303829e-06] [-3.73809603e-06 -3.35819370e-24 8.04303829e-06] [ 2.50129431e-06 -6.96093348e-25 1.82893979e-06] [-2.50129431e-06 6.96093348e-25 -1.82893979e-06] [ 1.99642913e-06 -2.96231371e-07 -5.42291845e-06] [-1.99642913e-06 -2.96231371e-07 5.42291845e-06] [-1.99642913e-06 2.96231371e-07 5.42291845e-06] [ 1.99642913e-06 2.96231371e-07 -5.42291845e-06] [ 3.51661891e-06 -1.19715718e-06 -7.48041339e-06] [-3.51661891e-06 -1.19715718e-06 7.48041339e-06] [-3.51661891e-06 1.19715718e-06 7.48041339e-06] [ 3.51661891e-06 1.19715718e-06 -7.48041339e-06] [-1.61251378e-06 4.99142917e-07 -2.60114688e-06] [ 1.61251378e-06 4.99142917e-07 2.60114688e-06] [ 1.61251378e-06 -4.99142917e-07 2.60114688e-06] [-1.61251378e-06 -4.99142917e-07 -2.60114688e-06] [-4.22347391e-06 8.26136562e-07 -7.49452834e-06] [ 4.22347391e-06 8.26136562e-07 7.49452834e-06] [ 4.22347391e-06 -8.26136562e-07 7.49452834e-06] [-4.22347391e-06 -8.26136562e-07 -7.49452834e-06] [-2.54576072e-06 2.15485012e-07 -4.84799318e-06] [ 2.54576072e-06 2.15485012e-07 4.84799318e-06] [ 2.54576072e-06 -2.15485012e-07 4.84799318e-06] [-2.54576072e-06 -2.15485012e-07 -4.84799318e-06] [-8.13593210e-07 -4.88746429e-07 -6.86160818e-06] [ 8.13593210e-07 -4.88746429e-07 6.86160818e-06] [ 8.13593210e-07 4.88746429e-07 6.86160818e-06] [-8.13593210e-07 4.88746429e-07 -6.86160818e-06] [ 2.67626577e-06 -1.68278964e-07 -6.77480571e-06] [-2.67626577e-06 -1.68278964e-07 6.77480571e-06] [-2.67626577e-06 1.68278964e-07 6.77480571e-06] [ 2.67626577e-06 1.68278964e-07 -6.77480571e-06] [ 2.02635133e-06 -1.15333209e-07 -5.59394980e-06] [-2.02635133e-06 -1.15333209e-07 5.59394980e-06] [-2.02635133e-06 1.15333209e-07 5.59394980e-06] [ 2.02635133e-06 1.15333209e-07 -5.59394980e-06] [ 1.37626762e-06 -4.20894220e-08 -1.09588843e-06] [-1.37626762e-06 -4.20894220e-08 1.09588843e-06] [-1.37626762e-06 4.20894220e-08 1.09588843e-06] [ 1.37626762e-06 4.20894220e-08 -1.09588843e-06] [-4.05153113e-06 -2.76531720e-07 2.25276518e-06] [ 4.05153113e-06 -2.76531720e-07 -2.25276518e-06] [ 4.05153113e-06 2.76531720e-07 -2.25276518e-06] [-4.05153113e-06 2.76531720e-07 2.25276518e-06] [-3.14915001e-06 2.42185138e-07 1.16733620e-05] [ 3.14915001e-06 2.42185138e-07 -1.16733620e-05] [ 3.14915001e-06 -2.42185138e-07 -1.16733620e-05] [-3.14915001e-06 -2.42185138e-07 1.16733620e-05] [ 5.67858772e-06 6.69126776e-08 1.31271298e-05] [-5.67858772e-06 6.69126776e-08 -1.31271298e-05] [-5.67858772e-06 -6.69126776e-08 -1.31271298e-05] [ 5.67858772e-06 -6.69126776e-08 1.31271298e-05] [ 7.27123730e-06 -9.65863186e-07 8.44130110e-06] [-7.27123730e-06 -9.65863186e-07 -8.44130110e-06] [-7.27123730e-06 9.65863186e-07 -8.44130110e-06] [ 7.27123730e-06 9.65863186e-07 8.44130110e-06] [-7.09215794e-06 1.38862541e-06 9.60364486e-06] [ 7.09215794e-06 1.38862541e-06 -9.60364486e-06] [ 7.09215794e-06 -1.38862541e-06 -9.60364486e-06] [-7.09215794e-06 -1.38862541e-06 9.60364486e-06] [-7.48672998e-06 -5.71505021e-08 1.63519132e-05] [ 7.48672998e-06 -5.71505021e-08 -1.63519132e-05] [ 7.48672998e-06 5.71505021e-08 -1.63519132e-05] [-7.48672998e-06 5.71505021e-08 1.63519132e-05] [-2.27033539e-07 -1.07594166e-06 7.52547622e-06] [ 2.27033539e-07 -1.07594166e-06 -7.52547622e-06] [ 2.27033539e-07 1.07594166e-06 -7.52547622e-06] [-2.27033539e-07 1.07594166e-06 7.52547622e-06] [-5.16059514e-06 6.85565272e-08 -5.32969491e-06] [ 5.16059514e-06 6.85565272e-08 5.32969491e-06] [ 5.16059514e-06 -6.85565272e-08 5.32969491e-06] [-5.16059514e-06 -6.85565272e-08 -5.32969491e-06]] stress = [-1.13938205e-08 3.00655721e-10 7.55246380e-09 -3.70082723e-29 3.77564692e-10 2.39989670e-28] energy per atom = -6.524773214199188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0