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_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', '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 15:07:42 -547.338960 3.724634 BFGS: 1 15:07:42 -547.199323 2.012374 BFGS: 2 15:07:43 -547.599710 1.482759 BFGS: 3 15:07:43 -547.524085 7.464361 BFGS: 4 15:07:43 -547.800333 2.655928 BFGS: 5 15:07:43 -547.774465 1.428161 BFGS: 6 15:07:43 -547.928058 0.903405 BFGS: 7 15:07:44 -548.010361 0.738968 BFGS: 8 15:07:44 -548.033636 0.265622 BFGS: 9 15:07:44 -548.060634 0.239234 BFGS: 10 15:07:44 -548.116185 0.391454 BFGS: 11 15:07:44 -548.145237 0.355621 BFGS: 12 15:07:44 -548.177980 0.262596 BFGS: 13 15:07:44 -548.206110 0.509480 BFGS: 14 15:07:44 -548.240690 0.589549 BFGS: 15 15:07:44 -548.282434 0.419054 BFGS: 16 15:07:45 -548.319571 0.383986 BFGS: 17 15:07:45 -548.351426 0.390971 BFGS: 18 15:07:45 -548.377888 0.411171 BFGS: 19 15:07:45 -548.403330 0.413160 BFGS: 20 15:07:45 -548.431839 0.416189 BFGS: 21 15:07:45 -548.461617 0.413805 BFGS: 22 15:07:45 -548.492245 0.412969 BFGS: 23 15:07:46 -548.523090 0.410525 BFGS: 24 15:07:46 -548.553979 0.407768 BFGS: 25 15:07:46 -548.584685 0.397968 BFGS: 26 15:07:47 -548.615813 0.396646 BFGS: 27 15:07:47 -548.645909 0.395937 BFGS: 28 15:07:47 -548.675589 0.393779 BFGS: 29 15:07:48 -548.704602 0.394708 BFGS: 30 15:07:48 -548.733661 0.394885 BFGS: 31 15:07:48 -548.762095 0.394225 BFGS: 32 15:07:49 -548.791016 0.390833 BFGS: 33 15:07:49 -548.818960 0.387837 BFGS: 34 15:07:49 -548.848042 0.382094 BFGS: 35 15:07:50 -548.875709 0.375654 BFGS: 36 15:07:50 -548.903747 0.368420 BFGS: 37 15:07:51 -548.931109 0.361351 BFGS: 38 15:07:51 -548.958697 0.365937 BFGS: 39 15:07:51 -548.985758 0.372716 BFGS: 40 15:07:52 -549.012939 0.375228 BFGS: 41 15:07:52 -549.039539 0.382260 BFGS: 42 15:07:52 -549.066271 0.382171 BFGS: 43 15:07:53 -549.092523 0.387567 BFGS: 44 15:07:53 -549.118795 0.383165 BFGS: 45 15:07:53 -549.144753 0.390496 BFGS: 46 15:07:54 -549.170638 0.380341 BFGS: 47 15:07:54 -549.196389 0.391067 BFGS: 48 15:07:54 -549.221851 0.374276 BFGS: 49 15:07:55 -549.247465 0.384755 BFGS: 50 15:07:55 -549.272561 0.366720 BFGS: 51 15:07:56 -549.298178 0.363302 BFGS: 52 15:07:56 -549.322973 0.365728 BFGS: 53 15:07:56 -549.347224 0.369945 BFGS: 54 15:07:57 -549.372090 0.355337 BFGS: 55 15:07:57 -549.396879 0.347912 BFGS: 56 15:07:57 -549.420679 0.349655 BFGS: 57 15:07:58 -549.444540 0.358765 BFGS: 58 15:07:58 -549.468750 0.362885 BFGS: 59 15:07:58 -549.492234 0.367706 BFGS: 60 15:07:59 -549.515121 0.441594 BFGS: 61 15:07:59 -549.537657 0.527129 BFGS: 62 15:07:59 -549.559923 0.594438 BFGS: 63 15:08:00 -549.581783 0.462259 BFGS: 64 15:08:00 -549.602683 0.337329 BFGS: 65 15:08:00 -549.623145 0.869849 BFGS: 66 15:08:01 -549.649451 0.996028 BFGS: 67 15:08:01 -549.682087 0.978384 BFGS: 68 15:08:01 -549.721333 0.540969 BFGS: 69 15:08:01 -549.752128 0.551311 BFGS: 70 15:08:02 -549.785036 0.451626 BFGS: 71 15:08:02 -549.814509 0.503877 BFGS: 72 15:08:02 -549.842314 0.543053 BFGS: 73 15:08:02 -549.870938 0.563851 BFGS: 74 15:08:03 -549.897543 0.580332 BFGS: 75 15:08:03 -549.924779 0.579188 BFGS: 76 15:08:03 -549.950359 0.576538 BFGS: 77 15:08:04 -549.975894 0.558499 BFGS: 78 15:08:04 -549.999982 0.541496 BFGS: 79 15:08:04 -550.023238 0.511131 BFGS: 80 15:08:05 -550.045406 0.482090 BFGS: 81 15:08:05 -550.066022 0.444876 BFGS: 82 15:08:05 -550.086223 0.405249 BFGS: 83 15:08:06 -550.104574 0.363280 BFGS: 84 15:08:06 -550.121607 0.319646 BFGS: 85 15:08:06 -550.137902 0.264178 BFGS: 86 15:08:07 -550.151882 0.224470 BFGS: 87 15:08:07 -550.166094 0.170743 BFGS: 88 15:08:07 -550.178463 0.198821 BFGS: 89 15:08:08 -550.191337 0.229073 BFGS: 90 15:08:08 -550.204083 0.255070 BFGS: 91 15:08:08 -550.218593 0.272759 BFGS: 92 15:08:09 -550.234705 0.283144 BFGS: 93 15:08:09 -550.248903 0.285018 BFGS: 94 15:08:10 -550.264357 0.259209 BFGS: 95 15:08:10 -550.281218 0.198279 BFGS: 96 15:08:10 -550.294561 0.310311 BFGS: 97 15:08:11 -550.303279 0.231670 BFGS: 98 15:08:11 -550.311018 0.264578 BFGS: 99 15:08:11 -550.315166 0.130911 BFGS: 100 15:08:12 -550.319580 0.141994 BFGS: 101 15:08:12 -550.324247 0.092753 BFGS: 102 15:08:12 -550.328800 0.149278 BFGS: 103 15:08:13 -550.336831 0.356131 BFGS: 104 15:08:13 -549.270813 9.733643 BFGS: 105 15:08:13 -550.336339 1.393705 BFGS: 106 15:08:14 -550.340346 0.736912 BFGS: 107 15:08:14 -550.348478 0.426411 BFGS: 108 15:08:14 -550.351669 0.920640 BFGS: 109 15:08:15 -550.356585 0.124148 BFGS: 110 15:08:15 -550.359171 0.105976 BFGS: 111 15:08:15 -550.367010 0.310457 BFGS: 112 15:08:15 -550.369316 0.084546 BFGS: 113 15:08:15 -550.372617 0.118984 BFGS: 114 15:08:15 -550.374879 0.258844 BFGS: 115 15:08:15 -550.376499 0.202346 BFGS: 116 15:08:16 -550.379626 0.071843 BFGS: 117 15:08:16 -550.381781 0.129885 BFGS: 118 15:08:16 -550.385119 0.274326 BFGS: 119 15:08:16 -550.387823 0.227190 BFGS: 120 15:08:16 -550.390296 0.093512 BFGS: 121 15:08:16 -550.392669 0.096011 BFGS: 122 15:08:16 -550.395580 0.150550 BFGS: 123 15:08:16 -550.398840 0.164726 BFGS: 124 15:08:17 -550.401787 0.098943 BFGS: 125 15:08:17 -550.404693 0.075703 BFGS: 126 15:08:17 -550.406662 0.119371 BFGS: 127 15:08:17 -550.408795 0.141168 BFGS: 128 15:08:17 -550.411014 0.083519 BFGS: 129 15:08:17 -550.413506 0.078392 BFGS: 130 15:08:17 -550.415875 0.130547 BFGS: 131 15:08:17 -550.417844 0.124666 BFGS: 132 15:08:17 -550.419246 0.087409 BFGS: 133 15:08:17 -550.420618 0.077370 BFGS: 134 15:08:17 -550.421998 0.065044 BFGS: 135 15:08:17 -550.423357 0.072786 BFGS: 136 15:08:17 -550.424558 0.048907 BFGS: 137 15:08:17 -550.425649 0.048769 BFGS: 138 15:08:17 -550.426669 0.073665 BFGS: 139 15:08:18 -550.427539 0.085062 BFGS: 140 15:08:18 -550.428252 0.071604 BFGS: 141 15:08:18 -550.428930 0.073171 BFGS: 142 15:08:18 -550.429745 0.072141 BFGS: 143 15:08:18 -550.430726 0.090700 BFGS: 144 15:08:18 -550.431701 0.068746 BFGS: 145 15:08:18 -550.432489 0.043890 BFGS: 146 15:08:18 -550.433126 0.041097 BFGS: 147 15:08:18 -550.433655 0.068339 BFGS: 148 15:08:18 -550.434043 0.060974 BFGS: 149 15:08:18 -550.434292 0.034771 BFGS: 150 15:08:19 -550.434485 0.042249 BFGS: 151 15:08:19 -550.434691 0.045419 BFGS: 152 15:08:19 -550.434927 0.043673 BFGS: 153 15:08:19 -550.435157 0.032151 BFGS: 154 15:08:19 -550.435370 0.027944 BFGS: 155 15:08:19 -550.435578 0.033214 BFGS: 156 15:08:19 -550.435792 0.039591 BFGS: 157 15:08:19 -550.435979 0.024559 BFGS: 158 15:08:19 -550.436115 0.018382 BFGS: 159 15:08:19 -550.436214 0.018434 BFGS: 160 15:08:19 -550.436313 0.022165 BFGS: 161 15:08:20 -550.436427 0.023816 BFGS: 162 15:08:20 -550.436542 0.021257 BFGS: 163 15:08:20 -550.436673 0.038298 BFGS: 164 15:08:20 -550.439808 0.283152 BFGS: 165 15:08:20 -549.997421 19.880836 BFGS: 166 15:08:20 -550.446220 0.220472 BFGS: 167 15:08:20 -550.447818 0.123292 BFGS: 168 15:08:20 -550.449919 0.097603 BFGS: 169 15:08:20 -550.450527 0.125899 BFGS: 170 15:08:21 -550.451431 0.138415 BFGS: 171 15:08:21 -550.451893 0.102309 BFGS: 172 15:08:21 -550.452280 0.037116 BFGS: 173 15:08:21 -550.452511 0.042380 BFGS: 174 15:08:21 -550.452675 0.083686 BFGS: 175 15:08:21 -550.452823 0.078470 BFGS: 176 15:08:21 -550.452999 0.045315 BFGS: 177 15:08:21 -550.453203 0.014471 BFGS: 178 15:08:21 -550.453408 0.032105 BFGS: 179 15:08:22 -550.453597 0.056027 BFGS: 180 15:08:22 -550.453767 0.063538 BFGS: 181 15:08:22 -550.453879 0.046987 BFGS: 182 15:08:22 -550.453908 0.012273 BFGS: 183 15:08:22 -550.453902 0.019252 BFGS: 184 15:08:22 -550.453916 0.035973 BFGS: 185 15:08:22 -550.453974 0.037471 BFGS: 186 15:08:22 -550.454070 0.022623 BFGS: 187 15:08:22 -550.454161 0.008287 BFGS: 188 15:08:22 -550.454215 0.013642 BFGS: 189 15:08:23 -550.454238 0.022502 BFGS: 190 15:08:23 -550.454235 0.024745 BFGS: 191 15:08:23 -550.454209 0.018573 BFGS: 192 15:08:23 -550.454188 0.008442 BFGS: 193 15:08:23 -550.454187 0.003223 BFGS: 194 15:08:23 -550.454202 0.006067 BFGS: 195 15:08:23 -550.454233 0.009932 BFGS: 196 15:08:23 -550.454267 0.009908 BFGS: 197 15:08:23 -550.454289 0.006296 BFGS: 198 15:08:23 -550.454293 0.004835 BFGS: 199 15:08:24 -550.454282 0.005157 BFGS: 200 15:08:24 -550.454263 0.007020 BFGS: 201 15:08:24 -550.454249 0.006229 BFGS: 202 15:08:24 -550.454245 0.003669 BFGS: 203 15:08:24 -550.454245 0.002603 BFGS: 204 15:08:24 -550.454249 0.003798 BFGS: 205 15:08:24 -550.454252 0.005472 BFGS: 206 15:08:24 -550.454254 0.004922 BFGS: 207 15:08:24 -550.454254 0.004116 BFGS: 208 15:08:24 -550.454254 0.004825 BFGS: 209 15:08:25 -550.454254 0.005229 BFGS: 210 15:08:25 -550.454256 0.005179 BFGS: 211 15:08:25 -550.454260 0.005262 BFGS: 212 15:08:25 -550.454264 0.004363 BFGS: 213 15:08:26 -550.454268 0.004008 BFGS: 214 15:08:26 -550.454271 0.003930 BFGS: 215 15:08:26 -550.454271 0.004747 BFGS: 216 15:08:26 -550.454272 0.005073 BFGS: 217 15:08:26 -550.454274 0.003950 BFGS: 218 15:08:26 -550.454281 0.003945 BFGS: 219 15:08:26 -550.454290 0.004062 BFGS: 220 15:08:26 -550.454301 0.003813 BFGS: 221 15:08:27 -550.454315 0.004804 BFGS: 222 15:08:27 -550.454330 0.004560 BFGS: 223 15:08:27 -550.454344 0.002850 BFGS: 224 15:08:27 -550.454351 0.002354 BFGS: 225 15:08:27 -550.454355 0.003882 BFGS: 226 15:08:27 -550.454359 0.005050 BFGS: 227 15:08:27 -550.454365 0.004573 BFGS: 228 15:08:27 -550.454371 0.002350 BFGS: 229 15:08:27 -550.454375 0.001206 BFGS: 230 15:08:27 -550.454377 0.001659 BFGS: 231 15:08:28 -550.454377 0.002657 BFGS: 232 15:08:28 -550.454375 0.003046 BFGS: 233 15:08:28 -550.454373 0.002509 BFGS: 234 15:08:28 -550.454372 0.001647 BFGS: 235 15:08:28 -550.454374 0.001598 BFGS: 236 15:08:28 -550.454378 0.002056 BFGS: 237 15:08:28 -550.454385 0.002680 BFGS: 238 15:08:28 -550.454390 0.002304 BFGS: 239 15:08:28 -550.454393 0.001405 BFGS: 240 15:08:29 -550.454394 0.000921 BFGS: 241 15:08:29 -550.454393 0.000951 BFGS: 242 15:08:29 -550.454393 0.001137 BFGS: 243 15:08:29 -550.454395 0.000917 BFGS: 244 15:08:29 -550.454397 0.000739 BFGS: 245 15:08:29 -550.454399 0.000708 BFGS: 246 15:08:29 -550.454402 0.000662 BFGS: 247 15:08:29 -550.454403 0.000886 BFGS: 248 15:08:29 -550.454403 0.000845 BFGS: 249 15:08:29 -550.454403 0.000542 BFGS: 250 15:08:30 -550.454401 0.000558 BFGS: 251 15:08:30 -550.454400 0.000579 BFGS: 252 15:08:30 -550.454399 0.000934 BFGS: 253 15:08:30 -550.454399 0.001108 BFGS: 254 15:08:30 -550.454401 0.000980 BFGS: 255 15:08:30 -550.454403 0.000534 BFGS: 256 15:08:30 -550.454407 0.000626 BFGS: 257 15:08:30 -550.454411 0.001478 BFGS: 258 15:08:30 -550.454413 0.002374 BFGS: 259 15:08:30 -550.454412 0.002696 BFGS: 260 15:08:30 -550.454407 0.002254 BFGS: 261 15:08:31 -550.454398 0.001401 BFGS: 262 15:08:31 -550.454388 0.001037 BFGS: 263 15:08:31 -550.454383 0.001044 BFGS: 264 15:08:31 -550.454382 0.000906 BFGS: 265 15:08:31 -550.454382 0.000524 BFGS: 266 15:08:31 -550.454383 0.000453 BFGS: 267 15:08:31 -550.454383 0.000705 BFGS: 268 15:08:31 -550.454384 0.000755 BFGS: 269 15:08:31 -550.454385 0.000597 BFGS: 270 15:08:32 -550.454386 0.000299 BFGS: 271 15:08:32 -550.454387 0.000195 BFGS: 272 15:08:32 -550.454388 0.000225 BFGS: 273 15:08:32 -550.454388 0.000311 BFGS: 274 15:08:32 -550.454388 0.000338 BFGS: 275 15:08:32 -550.454387 0.000271 BFGS: 276 15:08:32 -550.454386 0.000211 BFGS: 277 15:08:32 -550.454385 0.000207 BFGS: 278 15:08:32 -550.454385 0.000216 BFGS: 279 15:08:33 -550.454385 0.000234 BFGS: 280 15:08:33 -550.454385 0.000197 BFGS: 281 15:08:33 -550.454385 0.000160 BFGS: 282 15:08:33 -550.454385 0.000164 BFGS: 283 15:08:33 -550.454384 0.000200 BFGS: 284 15:08:33 -550.454384 0.000208 BFGS: 285 15:08:33 -550.454384 0.000191 BFGS: 286 15:08:34 -550.454384 0.000169 BFGS: 287 15:08:34 -550.454384 0.000133 BFGS: 288 15:08:34 -550.454384 0.000111 BFGS: 289 15:08:34 -550.454384 0.000079 BFGS: 290 15:08:34 -550.454384 0.000086 BFGS: 291 15:08:34 -550.454384 0.000099 BFGS: 292 15:08:34 -550.454384 0.000117 BFGS: 293 15:08:34 -550.454384 0.000130 BFGS: 294 15:08:34 -550.454384 0.000131 BFGS: 295 15:08:34 -550.454384 0.000126 BFGS: 296 15:08:34 -550.454384 0.000120 BFGS: 297 15:08:34 -550.454384 0.000114 BFGS: 298 15:08:34 -550.454384 0.000111 BFGS: 299 15:08:35 -550.454384 0.000111 BFGS: 300 15:08:35 -550.454384 0.000114 BFGS: 301 15:08:35 -550.454384 0.000117 BFGS: 302 15:08:35 -550.454384 0.000120 BFGS: 303 15:08:35 -550.454384 0.000121 BFGS: 304 15:08:35 -550.454384 0.000123 BFGS: 305 15:08:35 -550.454384 0.000122 BFGS: 306 15:08:35 -550.454384 0.000120 BFGS: 307 15:08:36 -550.454384 0.000118 BFGS: 308 15:08:36 -550.454384 0.000117 BFGS: 309 15:08:36 -550.454384 0.000117 BFGS: 310 15:08:36 -550.454384 0.000118 BFGS: 311 15:08:36 -550.454384 0.000119 BFGS: 312 15:08:36 -550.454384 0.000120 BFGS: 313 15:08:37 -550.454384 0.000120 BFGS: 314 15:08:37 -550.454384 0.000120 BFGS: 315 15:08:37 -550.454384 0.000120 BFGS: 316 15:08:37 -550.454384 0.000120 BFGS: 317 15:08:38 -550.454384 0.000120 BFGS: 318 15:08:38 -550.454384 0.000120 BFGS: 319 15:08:38 -550.454384 0.000120 BFGS: 320 15:08:38 -550.454384 0.000119 BFGS: 321 15:08:38 -550.454384 0.000120 BFGS: 322 15:08:38 -550.454384 0.000120 BFGS: 323 15:08:38 -550.454384 0.000121 BFGS: 324 15:08:39 -550.454384 0.000123 BFGS: 325 15:08:39 -550.454384 0.000124 BFGS: 326 15:08:39 -550.454384 0.000128 BFGS: 327 15:08:40 -550.454384 0.000137 BFGS: 328 15:08:40 -550.454384 0.000144 BFGS: 329 15:08:40 -550.454385 0.000152 BFGS: 330 15:08:40 -550.454385 0.000185 BFGS: 331 15:08:41 -550.454386 0.000206 BFGS: 332 15:08:41 -550.454387 0.000155 BFGS: 333 15:08:41 -550.454387 0.000060 BFGS: 334 15:08:41 -550.454387 0.000006 BFGS: 335 15:08:42 -550.454387 0.000001 BFGS: 336 15:08:42 -550.454387 0.000000 BFGS: 337 15:08:42 -550.454387 0.000000 BFGS: 338 15:08:43 -550.454387 0.000001 BFGS: 339 15:08:43 -550.454387 0.000000 BFGS: 340 15:08:43 -550.454387 0.000000 BFGS: 341 15:08:44 -550.454387 0.000000 BFGS: 342 15:08:44 -550.454387 0.000000 BFGS: 343 15:08:44 -550.454387 0.000000 BFGS: 344 15:08:44 -550.454387 0.000000 BFGS: 345 15:08:44 -550.454387 0.000000 BFGS: 346 15:08:45 -550.454387 0.000000 BFGS: 347 15:08:45 -550.454387 0.000000 BFGS: 348 15:08:45 -550.454387 0.000000 BFGS: 349 15:08:45 -550.454387 0.000000 BFGS: 350 15:08:45 -550.454387 0.000000 BFGS: 351 15:08:45 -550.454387 0.000000 BFGS: 352 15:08:46 -550.454387 0.000000 BFGS: 353 15:08:46 -550.454387 0.000000 BFGS: 354 15:08:46 -550.454387 0.000000 BFGS: 355 15:08:46 -550.454387 0.000000 Minimization converged after 355 steps. Maximum force component: 5.118225721213839e-09 eV/Angstrom Maximum stress component: 4.0954279423524196e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.00000000e+00 7.31965506e-01 3.03222221e-33] [0.00000000e+00 2.68034494e-01 6.49761901e-34] [3.79195972e-01 0.00000000e+00 1.81296623e-01] [6.20804028e-01 0.00000000e+00 8.18703377e-01] [5.74892442e-01 2.21112362e-33 4.00863875e-01] [4.25107558e-01 0.00000000e+00 5.99136125e-01] [9.62687288e-01 0.00000000e+00 1.04876098e-01] [3.73127122e-02 1.92271619e-33 8.95123902e-01] [6.49720783e-01 0.00000000e+00 1.19813615e-01] [3.50279217e-01 0.00000000e+00 8.80186385e-01] [3.52630328e-01 5.00000000e-01 3.98830411e-01] [6.47369672e-01 5.00000000e-01 6.01169589e-01] [7.67416773e-01 5.00000000e-01 2.68346071e-01] [2.32583227e-01 5.00000000e-01 7.31653929e-01] [7.80310411e-01 5.00000000e-01 9.32566318e-01] [2.19689589e-01 5.00000000e-01 6.74336816e-02] [5.34000180e-01 3.10555977e-01 3.77598486e-01] [4.65999820e-01 3.10555977e-01 6.22401514e-01] [4.65999820e-01 6.89444023e-01 6.22401514e-01] [5.34000180e-01 6.89444023e-01 3.77598486e-01] [7.44240168e-01 8.13675447e-01 3.07864119e-01] [2.55759832e-01 8.13675447e-01 6.92135881e-01] [2.55759832e-01 1.86324553e-01 6.92135881e-01] [7.44240168e-01 1.86324553e-01 3.07864119e-01] [1.43626472e-01 8.09451750e-01 9.85206492e-02] [8.56373528e-01 8.09451750e-01 9.01479351e-01] [8.56373528e-01 1.90548250e-01 9.01479351e-01] [1.43626472e-01 1.90548250e-01 9.85206492e-02] [3.55246160e-01 8.05371540e-01 3.29358429e-01] [6.44753840e-01 8.05371540e-01 6.70641571e-01] [6.44753840e-01 1.94628460e-01 6.70641571e-01] [3.55246160e-01 1.94628460e-01 3.29358429e-01] [2.94327885e-01 6.96110829e-01 1.82283974e-01] [7.05672115e-01 6.96110829e-01 8.17716026e-01] [7.05672115e-01 3.03889171e-01 8.17716026e-01] [2.94327885e-01 3.03889171e-01 1.82283974e-01] [5.13363420e-01 2.59414981e-01 1.73048178e-01] [4.86636580e-01 2.59414981e-01 8.26951822e-01] [4.86636580e-01 7.40585019e-01 8.26951822e-01] [5.13363420e-01 7.40585019e-01 1.73048178e-01] [7.36442932e-01 2.90864565e-01 1.40336508e-01] [2.63557068e-01 2.90864565e-01 8.59663492e-01] [2.63557068e-01 7.09135435e-01 8.59663492e-01] [7.36442932e-01 7.09135435e-01 1.40336508e-01] [9.33128131e-01 2.93662494e-01 1.84742568e-01] [6.68718693e-02 2.93662494e-01 8.15257432e-01] [6.68718693e-02 7.06337506e-01 8.15257432e-01] [9.33128131e-01 7.06337506e-01 1.84742568e-01] [6.45012188e-01 2.45005890e-01 9.99694585e-01] [3.54987812e-01 2.45005890e-01 3.05414724e-04] [3.54987812e-01 7.54994110e-01 3.05414724e-04] [6.45012188e-01 7.54994110e-01 9.99694585e-01] [3.44468813e-01 2.36031125e-01 5.08259294e-01] [6.55531187e-01 2.36031125e-01 4.91740706e-01] [6.55531187e-01 7.63968875e-01 4.91740706e-01] [3.44468813e-01 7.63968875e-01 5.08259294e-01] [6.35730384e-01 1.97469460e-01 1.07548473e-01] [3.64269616e-01 1.97469460e-01 8.92451527e-01] [3.64269616e-01 8.02530540e-01 8.92451527e-01] [6.35730384e-01 8.02530540e-01 1.07548473e-01] [3.84891748e-01 8.10639412e-01 2.16530496e-01] [6.15108252e-01 8.10639412e-01 7.83469504e-01] [6.15108252e-01 1.89360588e-01 7.83469504e-01] [3.84891748e-01 1.89360588e-01 2.16530496e-01] [3.95985831e-01 3.10009179e-01 4.03530346e-01] [6.04014169e-01 3.10009179e-01 5.96469654e-01] [6.04014169e-01 6.89990821e-01 5.96469654e-01] [3.95985831e-01 6.89990821e-01 4.03530346e-01] [6.29445690e-01 8.15998436e-01 3.93988753e-01] [3.70554310e-01 8.15998436e-01 6.06011247e-01] [3.70554310e-01 1.84001564e-01 6.06011247e-01] [6.29445690e-01 1.84001564e-01 3.93988753e-01] [7.95563049e-01 3.16560581e-01 2.24812692e-01] [2.04436951e-01 3.16560581e-01 7.75187308e-01] [2.04436951e-01 6.83439419e-01 7.75187308e-01] [7.95563049e-01 6.83439419e-01 2.24812692e-01] [1.06528977e-02 8.11572240e-01 9.73866166e-02] [9.89347102e-01 8.11572240e-01 9.02613383e-01] [9.89347102e-01 1.88427760e-01 9.02613383e-01] [1.06528977e-02 1.88427760e-01 9.73866166e-02] [7.47048239e-01 6.88472667e-01 9.12421096e-01] [2.52951761e-01 6.88472667e-01 8.75789039e-02] [2.52951761e-01 3.11527333e-01 8.75789039e-02] [7.47048239e-01 3.11527333e-01 9.12421096e-01]] cellpar = Cell([[12.066885057935655, -6.443065667469296e-19, -0.005892682934210138], [1.6533284673932356e-20, 8.013371709019358, -9.859524281924962e-18], [4.002763581943453, -1.7225928506628727e-17, 14.225508810458598]]) forces = [[-2.92946225e-31 -1.41985518e-10 1.74696709e-28] [ 2.92946225e-31 1.41985518e-10 -1.74696709e-28] [-7.12638209e-10 -4.96559825e-27 4.18494653e-09] [ 7.12638209e-10 4.96559825e-27 -4.18494653e-09] [ 2.34289878e-09 -1.40305745e-27 1.06762515e-09] [-2.34289878e-09 1.40305745e-27 -1.06762515e-09] [ 4.92469594e-10 -1.52007511e-27 1.24902155e-09] [-4.92469594e-10 1.52007511e-27 -1.24902155e-09] [ 6.92860492e-10 -1.44708810e-27 1.17893564e-09] [-6.92860492e-10 1.44708810e-27 -1.17893564e-09] [-1.74260020e-09 -1.19350012e-27 1.07680102e-09] [ 1.74260020e-09 1.19350012e-27 -1.07680102e-09] [ 1.85560183e-09 -5.80733397e-28 4.01905799e-10] [-1.85560183e-09 5.80733397e-28 -4.01905799e-10] [ 1.66480413e-09 1.72432575e-27 -1.51722351e-09] [-1.66480413e-09 -1.72432575e-27 1.51722351e-09] [ 4.89081756e-10 -8.30981967e-10 2.29012717e-09] [-4.89081756e-10 -8.30981967e-10 -2.29012717e-09] [-4.89081756e-10 8.30981967e-10 -2.29012717e-09] [ 4.89081756e-10 8.30981967e-10 2.29012717e-09] [ 1.47405126e-09 -1.28933157e-09 4.95433212e-10] [-1.47405126e-09 -1.28933157e-09 -4.95433212e-10] [-1.47405126e-09 1.28933157e-09 -4.95433212e-10] [ 1.47405126e-09 1.28933157e-09 4.95433212e-10] [-8.46641843e-10 1.00400677e-11 1.82512083e-09] [ 8.46641843e-10 1.00400677e-11 -1.82512083e-09] [ 8.46641843e-10 -1.00400677e-11 -1.82512083e-09] [-8.46641843e-10 -1.00400677e-11 1.82512083e-09] [-1.60664063e-09 1.85121991e-10 7.33201763e-10] [ 1.60664063e-09 1.85121991e-10 -7.33201763e-10] [ 1.60664063e-09 -1.85121991e-10 -7.33201763e-10] [-1.60664063e-09 -1.85121991e-10 7.33201763e-10] [-9.01085517e-10 2.84731118e-10 2.32470061e-09] [ 9.01085517e-10 2.84731118e-10 -2.32470061e-09] [ 9.01085517e-10 -2.84731118e-10 -2.32470061e-09] [-9.01085517e-10 -2.84731118e-10 2.32470061e-09] [-1.50010267e-09 -1.40093449e-09 2.73222428e-09] [ 1.50010267e-09 -1.40093449e-09 -2.73222428e-09] [ 1.50010267e-09 1.40093449e-09 -2.73222428e-09] [-1.50010267e-09 1.40093449e-09 2.73222428e-09] [ 2.24566815e-09 -2.31028867e-10 2.69489789e-09] [-2.24566815e-09 -2.31028867e-10 -2.69489789e-09] [-2.24566815e-09 2.31028867e-10 -2.69489789e-09] [ 2.24566815e-09 2.31028867e-10 2.69489789e-09] [ 1.73764022e-10 3.68119522e-10 1.65262543e-09] [-1.73764022e-10 3.68119522e-10 -1.65262543e-09] [-1.73764022e-10 -3.68119522e-10 -1.65262543e-09] [ 1.73764022e-10 -3.68119522e-10 1.65262543e-09] [ 1.84671965e-09 2.92285763e-10 -9.95510895e-10] [-1.84671965e-09 2.92285763e-10 9.95510895e-10] [-1.84671965e-09 -2.92285763e-10 9.95510895e-10] [ 1.84671965e-09 -2.92285763e-10 -9.95510895e-10] [-9.44121634e-10 9.37355876e-12 2.95343505e-10] [ 9.44121634e-10 9.37355876e-12 -2.95343505e-10] [ 9.44121634e-10 -9.37355876e-12 -2.95343505e-10] [-9.44121634e-10 -9.37355876e-12 2.95343505e-10] [-2.29514336e-09 -2.74717545e-10 -1.13656235e-09] [ 2.29514336e-09 -2.74717545e-10 1.13656235e-09] [ 2.29514336e-09 2.74717545e-10 1.13656235e-09] [-2.29514336e-09 2.74717545e-10 -1.13656235e-09] [ 4.63871965e-09 5.39814130e-10 -5.11822572e-09] [-4.63871965e-09 5.39814130e-10 5.11822572e-09] [-4.63871965e-09 -5.39814130e-10 5.11822572e-09] [ 4.63871965e-09 -5.39814130e-10 -5.11822572e-09] [ 3.16308108e-09 -8.95288886e-10 -3.48313421e-09] [-3.16308108e-09 -8.95288886e-10 3.48313421e-09] [-3.16308108e-09 8.95288886e-10 3.48313421e-09] [ 3.16308108e-09 8.95288886e-10 -3.48313421e-09] [-4.12455218e-09 1.82013358e-09 -1.59614404e-09] [ 4.12455218e-09 1.82013358e-09 1.59614404e-09] [ 4.12455218e-09 -1.82013358e-09 1.59614404e-09] [-4.12455218e-09 -1.82013358e-09 -1.59614404e-09] [-3.69648050e-09 1.32457910e-09 -4.02613105e-09] [ 3.69648050e-09 1.32457910e-09 4.02613105e-09] [ 3.69648050e-09 -1.32457910e-09 4.02613105e-09] [-3.69648050e-09 -1.32457910e-09 -4.02613105e-09] [ 1.42935112e-10 8.27102618e-10 -2.05156523e-09] [-1.42935112e-10 8.27102618e-10 2.05156523e-09] [-1.42935112e-10 -8.27102618e-10 2.05156523e-09] [ 1.42935112e-10 -8.27102618e-10 -2.05156523e-09] [-2.88094591e-09 -1.71913992e-12 4.45370297e-09] [ 2.88094591e-09 -1.71913992e-12 -4.45370297e-09] [ 2.88094591e-09 1.71913992e-12 -4.45370297e-09] [-2.88094591e-09 1.71913992e-12 4.45370297e-09]] stress = [ 2.95370916e-11 4.09542794e-11 2.29324019e-11 -1.88112589e-32 2.50891938e-12 -2.65085958e-32] energy per atom = -6.457021790775558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0