element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 14:39:18 -221.052381 22.774935 BFGS: 1 14:39:19 -246.684748 18.980419 BFGS: 2 14:39:19 -271.497090 16.350000 BFGS: 3 14:39:19 -296.090501 12.836757 BFGS: 4 14:39:19 -313.576960 13.046242 BFGS: 5 14:39:20 -330.901323 9.016044 BFGS: 6 14:39:20 -342.859237 6.688092 BFGS: 7 14:39:20 -350.296755 4.489087 BFGS: 8 14:39:20 -353.644761 3.516257 BFGS: 9 14:39:20 -354.640209 3.363464 BFGS: 10 14:39:20 -355.534404 4.067484 BFGS: 11 14:39:20 -356.391808 4.414464 BFGS: 12 14:39:20 -357.260635 4.674493 BFGS: 13 14:39:20 -358.143383 4.924668 BFGS: 14 14:39:20 -359.102935 5.150482 BFGS: 15 14:39:20 -360.195430 5.326259 BFGS: 16 14:39:20 -361.447796 5.471490 BFGS: 17 14:39:20 -362.899450 5.608347 BFGS: 18 14:39:20 -364.578582 5.724448 BFGS: 19 14:39:21 -366.503653 5.840993 BFGS: 20 14:39:21 -368.708786 5.959455 BFGS: 21 14:39:21 -371.245388 6.080770 BFGS: 22 14:39:21 -374.180392 6.205323 BFGS: 23 14:39:21 -377.601074 6.343381 BFGS: 24 14:39:21 -381.629875 6.497588 BFGS: 25 14:39:22 -386.431830 6.668556 BFGS: 26 14:39:22 -392.221673 6.869683 BFGS: 27 14:39:22 -399.222411 7.285383 BFGS: 28 14:39:22 -407.507889 7.643872 BFGS: 29 14:39:22 -416.466439 7.785937 BFGS: 30 14:39:22 -423.510188 7.498366 BFGS: 31 14:39:23 -427.071495 7.029914 BFGS: 32 14:39:23 -429.284424 6.673701 BFGS: 33 14:39:23 -431.100591 6.406661 BFGS: 34 14:39:23 -432.751105 6.186721 BFGS: 35 14:39:23 -434.317240 5.999734 BFGS: 36 14:39:24 -435.833895 5.837271 BFGS: 37 14:39:24 -437.317509 5.687284 BFGS: 38 14:39:24 -438.776425 5.554564 BFGS: 39 14:39:24 -440.207432 5.459117 BFGS: 40 14:39:24 -441.609861 5.571908 BFGS: 41 14:39:24 -442.981773 5.630284 BFGS: 42 14:39:25 -444.320816 5.643150 BFGS: 43 14:39:25 -445.624753 5.619122 BFGS: 44 14:39:25 -446.892772 5.561067 BFGS: 45 14:39:25 -448.121199 5.469033 BFGS: 46 14:39:25 -449.311237 5.351984 BFGS: 47 14:39:25 -450.458227 5.212863 BFGS: 48 14:39:25 -451.561353 5.055167 BFGS: 49 14:39:25 -452.620425 4.882331 BFGS: 50 14:39:25 -453.635885 4.697274 BFGS: 51 14:39:26 -454.608746 4.502639 BFGS: 52 14:39:26 -455.540547 4.300688 BFGS: 53 14:39:26 -456.433290 4.093363 BFGS: 54 14:39:26 -457.289392 3.882272 BFGS: 55 14:39:26 -458.111631 3.668723 BFGS: 56 14:39:26 -458.903105 3.453739 BFGS: 57 14:39:26 -459.666025 3.238434 BFGS: 58 14:39:26 -460.385951 3.182086 BFGS: 59 14:39:26 -461.069651 3.183023 BFGS: 60 14:39:27 -461.723041 3.187165 BFGS: 61 14:39:27 -462.352370 3.202636 BFGS: 62 14:39:27 -462.962500 3.215257 BFGS: 63 14:39:27 -463.558858 3.239048 BFGS: 64 14:39:27 -464.144136 3.260740 BFGS: 65 14:39:27 -464.722152 3.287388 BFGS: 66 14:39:28 -465.295729 3.321563 BFGS: 67 14:39:28 -465.867006 3.361574 BFGS: 68 14:39:28 -466.437149 3.403083 BFGS: 69 14:39:28 -467.007361 3.449686 BFGS: 70 14:39:28 -467.576879 3.503093 BFGS: 71 14:39:28 -468.144765 3.562498 BFGS: 72 14:39:28 -468.709051 3.623249 BFGS: 73 14:39:28 -469.269516 3.686902 BFGS: 74 14:39:28 -469.825653 3.759497 BFGS: 75 14:39:29 -470.377000 3.827338 BFGS: 76 14:39:29 -470.923253 3.896310 BFGS: 77 14:39:29 -471.464099 3.966042 BFGS: 78 14:39:29 -471.999459 4.036218 BFGS: 79 14:39:29 -472.529263 4.106594 BFGS: 80 14:39:29 -473.053518 4.176980 BFGS: 81 14:39:29 -473.572265 4.247232 BFGS: 82 14:39:29 -474.085587 4.317245 BFGS: 83 14:39:30 -474.593591 4.386946 BFGS: 84 14:39:30 -475.096550 4.461873 BFGS: 85 14:39:30 -475.594219 4.530629 BFGS: 86 14:39:30 -476.087229 4.599011 BFGS: 87 14:39:30 -476.575569 4.667121 BFGS: 88 14:39:30 -477.059946 4.735000 BFGS: 89 14:39:30 -477.540748 4.802821 BFGS: 90 14:39:30 -478.017206 4.935227 BFGS: 91 14:39:31 -478.489868 5.187571 BFGS: 92 14:39:31 -478.958854 5.440121 BFGS: 93 14:39:31 -479.424917 5.691707 BFGS: 94 14:39:31 -479.887779 5.943466 BFGS: 95 14:39:31 -480.347681 6.195814 BFGS: 96 14:39:31 -480.805436 6.447733 BFGS: 97 14:39:31 -481.260616 6.699867 BFGS: 98 14:39:31 -481.713372 6.952759 BFGS: 99 14:39:31 -482.164977 7.211743 BFGS: 100 14:39:32 -482.615503 7.465154 BFGS: 101 14:39:32 -483.063974 7.722857 BFGS: 102 14:39:32 -483.510857 7.981348 BFGS: 103 14:39:32 -483.956243 8.241025 BFGS: 104 14:39:32 -484.400300 8.501683 BFGS: 105 14:39:32 -484.843514 8.763375 BFGS: 106 14:39:32 -485.285037 9.026591 BFGS: 107 14:39:32 -485.725889 9.290635 BFGS: 108 14:39:33 -486.166102 9.556144 BFGS: 109 14:39:33 -486.605911 9.823046 BFGS: 110 14:39:33 -487.045451 10.095562 BFGS: 111 14:39:33 -487.485351 10.363502 BFGS: 112 14:39:33 -487.924093 10.630914 BFGS: 113 14:39:33 -488.362412 10.898832 BFGS: 114 14:39:33 -488.800490 11.168592 BFGS: 115 14:39:33 -489.238502 11.440774 BFGS: 116 14:39:33 -489.676532 11.715917 BFGS: 117 14:39:34 -490.114611 11.994219 BFGS: 118 14:39:34 -490.552750 12.275380 BFGS: 119 14:39:34 -490.991254 12.556637 BFGS: 120 14:39:34 -491.430521 12.837972 BFGS: 121 14:39:34 -491.870118 13.126577 BFGS: 122 14:39:34 -492.309734 13.415076 BFGS: 123 14:39:34 -492.749263 13.704870 BFGS: 124 14:39:34 -493.188861 13.996121 BFGS: 125 14:39:35 -493.629087 14.288886 BFGS: 126 14:39:35 -494.069095 14.582723 BFGS: 127 14:39:35 -494.508825 14.877849 BFGS: 128 14:39:35 -494.948267 15.174351 BFGS: 129 14:39:35 -495.387419 15.472236 BFGS: 130 14:39:35 -495.826278 15.771503 BFGS: 131 14:39:35 -496.265538 16.072159 BFGS: 132 14:39:35 -496.704842 16.373766 BFGS: 133 14:39:35 -497.144123 16.676838 BFGS: 134 14:39:36 -497.583185 16.982775 BFGS: 135 14:39:36 -498.022143 17.289900 BFGS: 136 14:39:36 -498.460966 17.598487 BFGS: 137 14:39:36 -498.899695 17.908810 BFGS: 138 14:39:36 -499.338378 18.220969 BFGS: 139 14:39:36 -499.777205 18.534821 BFGS: 140 14:39:36 -500.215812 18.850725 BFGS: 141 14:39:36 -500.658060 19.143075 BFGS: 142 14:39:36 -501.102970 19.455406 BFGS: 143 14:39:36 -501.557418 19.742619 BFGS: 144 14:39:37 -502.044047 20.091436 BFGS: 145 14:39:37 -502.461275 20.457733 BFGS: 146 14:39:37 -502.873846 20.849415 BFGS: 147 14:39:37 -503.296152 21.191926 BFGS: 148 14:39:37 -503.725147 21.508429 BFGS: 149 14:39:37 -504.157652 21.812050 BFGS: 150 14:39:37 -504.591670 22.108797 BFGS: 151 14:39:37 -505.027527 22.396572 BFGS: 152 14:39:37 -505.469114 22.618093 BFGS: 153 14:39:38 -505.901659 22.970789 BFGS: 154 14:39:38 -506.336033 23.310802 BFGS: 155 14:39:38 -506.772439 23.641815 BFGS: 156 14:39:38 -507.209109 23.970634 BFGS: 157 14:39:38 -507.648420 24.296151 BFGS: 158 14:39:38 -508.092131 24.618387 BFGS: 159 14:39:38 -508.541166 24.938476 BFGS: 160 14:39:38 -508.995961 25.258019 BFGS: 161 14:39:38 -509.456662 25.578630 BFGS: 162 14:39:38 -509.923231 25.901660 BFGS: 163 14:39:39 -510.395486 26.228051 BFGS: 164 14:39:39 -510.873115 26.558292 BFGS: 165 14:39:39 -511.355659 26.892446 BFGS: 166 14:39:39 -511.824869 27.215252 BFGS: 167 14:39:39 -512.277441 27.527979 BFGS: 168 14:39:39 -512.716197 27.831974 BFGS: 169 14:39:39 -513.143376 28.128215 BFGS: 170 14:39:39 -513.561108 28.417612 BFGS: 171 14:39:39 -513.971515 28.701007 BFGS: 172 14:39:40 -514.374387 28.980931 BFGS: 173 14:39:40 -514.773338 29.255324 BFGS: 174 14:39:40 -515.169477 29.524493 BFGS: 175 14:39:40 -515.564049 29.788952 BFGS: 176 14:39:40 -515.956252 30.048923 BFGS: 177 14:39:40 -516.348786 30.304867 BFGS: 178 14:39:40 -516.741659 30.556776 BFGS: 179 14:39:40 -517.134698 30.804164 BFGS: 180 14:39:40 -517.530186 31.046840 BFGS: 181 14:39:41 -517.927608 31.289488 BFGS: 182 14:39:41 -518.331111 31.521560 BFGS: 183 14:39:41 -518.736999 31.752876 BFGS: 184 14:39:41 -519.145725 31.983154 BFGS: 185 14:39:41 -519.557416 32.211255 BFGS: 186 14:39:41 -519.972053 32.435657 BFGS: 187 14:39:41 -520.389608 32.654760 BFGS: 188 14:39:42 -520.810665 32.867588 BFGS: 189 14:39:42 -521.237422 33.071212 BFGS: 190 14:39:42 -521.667229 33.264726 BFGS: 191 14:39:42 -522.100473 33.446164 BFGS: 192 14:39:42 -522.537651 33.612840 BFGS: 193 14:39:42 -522.979591 33.761237 BFGS: 194 14:39:42 -523.431544 33.889799 BFGS: 195 14:39:43 -523.894633 33.988654 BFGS: 196 14:39:43 -524.369799 34.048827 BFGS: 197 14:39:43 -524.865501 34.062504 BFGS: 198 14:39:43 -525.396832 34.021113 BFGS: 199 14:39:43 -525.990297 33.919387 BFGS: 200 14:39:43 -526.690737 33.758497 BFGS: 201 14:39:44 -527.576891 33.541564 BFGS: 202 14:39:44 -528.809234 33.283710 BFGS: 203 14:39:44 -530.164925 33.073706 BFGS: 204 14:39:44 -531.489090 32.961018 BFGS: 205 14:39:44 -532.810765 32.898347 BFGS: 206 14:39:44 -534.073473 32.892523 BFGS: 207 14:39:45 -535.350708 32.892253 BFGS: 208 14:39:45 -536.578913 32.902222 BFGS: 209 14:39:45 -537.852014 32.876168 BFGS: 210 14:39:45 -539.098334 32.829497 BFGS: 211 14:39:45 -540.411061 32.694933 BFGS: 212 14:39:46 -541.735054 32.499324 BFGS: 213 14:39:46 -543.100963 32.200688 BFGS: 214 14:39:46 -544.514366 31.772661 BFGS: 215 14:39:46 -545.979687 31.193880 BFGS: 216 14:39:46 -547.505351 30.459148 BFGS: 217 14:39:46 -549.229197 29.439906 BFGS: 218 14:39:47 -551.026647 28.094197 BFGS: 219 14:39:47 -552.259962 27.378863 BFGS: 220 14:39:47 -553.263584 27.019554 BFGS: 221 14:39:47 -554.196801 26.826808 BFGS: 222 14:39:47 -555.101207 27.179673 BFGS: 223 14:39:48 -555.991446 27.701081 BFGS: 224 14:39:48 -556.873657 28.214414 BFGS: 225 14:39:48 -557.748944 28.725803 BFGS: 226 14:39:48 -558.618416 29.237864 BFGS: 227 14:39:48 -559.483182 29.751931 BFGS: 228 14:39:48 -560.344824 30.268732 BFGS: 229 14:39:49 -561.181754 30.762372 BFGS: 230 14:39:49 -561.952810 31.250360 BFGS: 231 14:39:49 -562.760338 31.722067 BFGS: 232 14:39:49 -563.561529 32.197328 BFGS: 233 14:39:49 -564.364483 32.675145 BFGS: 234 14:39:50 -565.150575 33.140714 BFGS: 235 14:39:50 -565.911366 33.588888 BFGS: 236 14:39:50 -566.646183 34.013086 BFGS: 237 14:39:50 -567.282342 34.361132 BFGS: 238 14:39:51 -567.876293 34.680298 BFGS: 239 14:39:51 -568.521363 35.037752 BFGS: 240 14:39:51 -569.209447 35.387450 BFGS: 241 14:39:51 -569.969477 35.771074 BFGS: 242 14:39:51 -570.821301 36.190255 BFGS: 243 14:39:51 -571.754012 36.645471 BFGS: 244 14:39:51 -572.730292 37.113184 BFGS: 245 14:39:51 -573.735497 37.586311 BFGS: 246 14:39:51 -574.772822 38.066895 BFGS: 247 14:39:52 -575.847169 38.548734 BFGS: 248 14:39:52 -576.964569 39.025626 BFGS: 249 14:39:52 -578.129044 39.491634 BFGS: 250 14:39:52 -579.339891 39.942019 BFGS: 251 14:39:52 -580.614332 40.375101 BFGS: 252 14:39:52 -581.950574 40.780699 BFGS: 253 14:39:52 -583.349357 41.154618 BFGS: 254 14:39:52 -584.779638 41.489029 BFGS: 255 14:39:52 -586.247122 41.791308 BFGS: 256 14:39:52 -587.743728 42.060402 BFGS: 257 14:39:52 -589.274362 42.302029 BFGS: 258 14:39:52 -590.829265 42.511403 BFGS: 259 14:39:52 -592.398947 42.698101 BFGS: 260 14:39:52 -593.988093 42.856784 BFGS: 261 14:39:52 -595.605365 43.002346 BFGS: 262 14:39:52 -597.238774 43.130066 BFGS: 263 14:39:52 -598.885937 43.246273 BFGS: 264 14:39:52 -600.555855 43.354327 BFGS: 265 14:39:52 -602.266548 43.445028 BFGS: 266 14:39:52 -603.980499 43.527239 BFGS: 267 14:39:52 -605.711367 43.604620 BFGS: 268 14:39:52 -607.449316 43.666255 BFGS: 269 14:39:53 -609.214697 43.725925 BFGS: 270 14:39:53 -610.999108 43.774935 BFGS: 271 14:39:53 -612.815315 43.822354 BFGS: 272 14:39:53 -614.612978 43.857550 BFGS: 273 14:39:53 -616.391302 43.894795 BFGS: 274 14:39:53 -618.161198 43.927848 BFGS: 275 14:39:53 -619.945384 43.977251 BFGS: 276 14:39:53 -621.675660 44.016835 BFGS: 277 14:39:53 -623.372272 44.063204 BFGS: 278 14:39:53 -625.109698 44.131514 BFGS: 279 14:39:53 -626.894759 44.201601 BFGS: 280 14:39:53 -628.770458 44.301967 BFGS: 281 14:39:53 -630.718418 44.378429 BFGS: 282 14:39:53 -632.669473 44.453683 BFGS: 283 14:39:53 -634.627164 44.481596 BFGS: 284 14:39:53 -636.580479 44.488843 BFGS: 285 14:39:53 -638.535979 44.440211 BFGS: 286 14:39:53 -640.488502 44.356083 BFGS: 287 14:39:53 -642.443372 44.226950 BFGS: 288 14:39:53 -644.401181 44.060049 BFGS: 289 14:39:53 -646.366768 43.857112 BFGS: 290 14:39:54 -648.346327 43.624105 BFGS: 291 14:39:54 -650.347799 43.367082 BFGS: 292 14:39:54 -652.379244 43.092718 BFGS: 293 14:39:54 -654.448154 42.807090 BFGS: 294 14:39:54 -656.560975 42.515173 BFGS: 295 14:39:54 -658.723085 42.222227 BFGS: 296 14:39:54 -660.922368 41.928039 BFGS: 297 14:39:54 -663.184239 41.630655 BFGS: 298 14:39:54 -665.510977 41.338996 BFGS: 299 14:39:54 -667.906588 41.050024 BFGS: 300 14:39:54 -670.379565 40.770792 BFGS: 301 14:39:54 -672.896352 40.472190 BFGS: 302 14:39:54 -675.534262 40.197264 BFGS: 303 14:39:54 -678.306684 39.917062 BFGS: 304 14:39:54 -681.265790 39.643642 BFGS: 305 14:39:54 -684.469576 39.321742 BFGS: 306 14:39:54 -687.988751 38.938148 BFGS: 307 14:39:54 -691.903152 38.401626 BFGS: 308 14:39:54 -696.293955 37.653132 BFGS: 309 14:39:54 -701.194379 36.619338 BFGS: 310 14:39:55 -706.628215 35.266404 BFGS: 311 14:39:55 -711.883602 33.777441 BFGS: 312 14:39:55 -716.984246 32.223406 BFGS: 313 14:39:55 -721.962564 30.613477 BFGS: 314 14:39:55 -726.917311 28.964094 BFGS: 315 14:39:55 -731.874607 27.289818 BFGS: 316 14:39:55 -736.858442 25.612590 BFGS: 317 14:39:55 -741.885256 25.045291 BFGS: 318 14:39:55 -746.967762 25.116085 BFGS: 319 14:39:55 -752.167762 25.209732 BFGS: 320 14:39:55 -757.710495 25.330257 BFGS: 321 14:39:55 -764.811452 25.512834 BFGS: 322 14:39:55 -768.344296 25.600006 BFGS: 323 14:39:55 -772.466928 25.717906 BFGS: 324 14:39:55 -776.097507 25.841429 BFGS: 325 14:39:55 -779.421777 25.953773 BFGS: 326 14:39:56 -782.496056 26.065043 BFGS: 327 14:39:56 -785.385272 26.175872 BFGS: 328 14:39:56 -788.135919 26.286666 BFGS: 329 14:39:56 -790.780248 26.397542 BFGS: 330 14:39:56 -793.341353 26.508438 BFGS: 331 14:39:56 -795.836723 26.619169 BFGS: 332 14:39:56 -798.280007 26.729450 BFGS: 333 14:39:57 -800.682444 26.838907 BFGS: 334 14:39:57 -803.053636 26.947074 BFGS: 335 14:39:57 -805.402197 27.053389 BFGS: 336 14:39:57 -807.736128 27.157176 BFGS: 337 14:39:57 -810.063152 27.257627 BFGS: 338 14:39:57 -812.391260 27.353768 BFGS: 339 14:39:57 -814.719257 27.443599 BFGS: 340 14:39:57 -817.074569 27.527754 BFGS: 341 14:39:57 -819.449306 27.603143 BFGS: 342 14:39:57 -821.850032 27.667248 BFGS: 343 14:39:57 -824.306914 27.720717 BFGS: 344 14:39:58 -826.779885 27.759571 BFGS: 345 14:39:58 -829.306127 27.782096 BFGS: 346 14:39:58 -831.884020 27.786375 BFGS: 347 14:39:58 -834.513865 27.769425 BFGS: 348 14:39:58 -837.163236 27.727149 BFGS: 349 14:39:58 -839.863600 27.670849 BFGS: 350 14:39:58 -842.525655 27.579507 BFGS: 351 14:39:59 -845.243115 27.475676 BFGS: 352 14:39:59 -847.816359 27.339386 BFGS: 353 14:39:59 -850.475310 27.199363 BFGS: 354 14:39:59 -852.957677 27.029816 BFGS: 355 14:39:59 -855.453463 26.857221 BFGS: 356 14:40:00 -857.839149 26.672094 BFGS: 357 14:40:00 -860.191763 26.481487 BFGS: 358 14:40:00 -862.459152 26.284939 BFGS: 359 14:40:00 -864.682588 26.080669 BFGS: 360 14:40:01 -866.837184 25.870620 BFGS: 361 14:40:01 -868.942366 25.663236 BFGS: 362 14:40:01 -870.987043 25.447988 BFGS: 363 14:40:02 -872.981375 25.232556 BFGS: 364 14:40:02 -874.921185 25.015054 BFGS: 365 14:40:02 -876.813873 24.798944 BFGS: 366 14:40:02 -878.657035 24.581318 BFGS: 367 14:40:03 -880.456590 24.368816 BFGS: 368 14:40:03 -882.210518 24.150900 BFGS: 369 14:40:03 -883.920863 23.933326 BFGS: 370 14:40:03 -885.597431 23.723231 BFGS: 371 14:40:04 -887.231632 23.506448 BFGS: 372 14:40:04 -888.833467 23.298910 BFGS: 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-1439.532887 13.150695 BFGS: 685 14:41:13 -1439.826861 13.175971 BFGS: 686 14:41:14 -1440.086123 13.192464 BFGS: 687 14:41:14 -1440.316506 13.203090 BFGS: 688 14:41:14 -1440.523356 13.212451 BFGS: 689 14:41:14 -1440.714502 13.223661 BFGS: 690 14:41:14 -1440.898558 13.243427 BFGS: 691 14:41:14 -1441.088414 13.275368 BFGS: 692 14:41:14 -1441.302740 13.306344 BFGS: 693 14:41:14 -1441.569199 13.330960 BFGS: 694 14:41:14 -1441.923622 13.314356 BFGS: 695 14:41:14 -1442.412544 13.230333 BFGS: 696 14:41:15 -1443.111119 13.019186 BFGS: 697 14:41:15 -1444.139349 12.582661 BFGS: 698 14:41:15 -1445.814663 11.689547 BFGS: 699 14:41:16 -1449.258181 11.322574 BFGS: 700 14:41:16 -1452.150399 11.370123 BFGS: 701 14:41:16 -1453.332890 10.182820 BFGS: 702 14:41:17 -1454.282033 8.756943 BFGS: 703 14:41:17 -1455.115422 7.251852 BFGS: 704 14:41:17 -1455.846794 5.812160 BFGS: 705 14:41:18 -1456.494425 5.129641 BFGS: 706 14:41:18 -1457.045249 4.932977 BFGS: 707 14:41:18 -1457.503016 4.720641 BFGS: 708 14:41:18 -1457.853103 4.475991 BFGS: 709 14:41:19 -1458.098303 4.216067 BFGS: 710 14:41:19 -1458.203188 4.017080 BFGS: 711 14:41:19 -1458.252327 3.887247 BFGS: 712 14:41:19 -1458.268017 3.872173 BFGS: 713 14:41:20 -1458.286618 3.950900 BFGS: 714 14:41:20 -1458.294770 3.877973 BFGS: 715 14:41:20 -1458.316694 4.004189 BFGS: 716 14:41:21 -1458.350367 4.137457 BFGS: 717 14:41:21 -1458.449141 4.375765 BFGS: 718 14:41:21 -1458.667962 4.636847 BFGS: 719 14:41:21 -1459.080412 4.732621 BFGS: 720 14:41:22 -1459.667756 4.466684 BFGS: 721 14:41:22 -1460.487246 3.562530 BFGS: 722 14:41:22 -1461.168021 3.762545 BFGS: 723 14:41:23 -1461.332979 3.524217 BFGS: 724 14:41:23 -1461.382197 3.547884 BFGS: 725 14:41:23 -1461.398018 3.555131 BFGS: 726 14:41:24 -1461.422382 3.600648 BFGS: 727 14:41:24 -1461.439800 3.605965 BFGS: 728 14:41:24 -1461.522397 3.635054 BFGS: 729 14:41:24 -1461.658803 3.614414 BFGS: 730 14:41:25 -1461.844916 3.583094 BFGS: 731 14:41:25 -1462.075631 3.528330 BFGS: 732 14:41:25 -1462.339993 3.471037 BFGS: 733 14:41:25 -1462.607243 3.413127 BFGS: 734 14:41:25 -1462.870658 3.352472 BFGS: 735 14:41:26 -1463.119321 3.297305 BFGS: 736 14:41:26 -1463.342202 3.247516 BFGS: 737 14:41:26 -1463.529718 3.215845 BFGS: 738 14:41:26 -1463.677071 3.178368 BFGS: 739 14:41:26 -1463.772305 3.162615 BFGS: 740 14:41:26 -1463.812557 3.135370 BFGS: 741 14:41:27 -1463.813970 3.149654 BFGS: 742 14:41:27 -1463.814867 3.153085 BFGS: 743 14:41:27 -1463.816090 3.171034 BFGS: 744 14:41:27 -1463.818607 3.193395 BFGS: 745 14:41:28 -1463.824876 3.236270 BFGS: 746 14:41:28 -1463.841305 3.295960 BFGS: 747 14:41:28 -1463.883894 3.390606 BFGS: 748 14:41:28 -1463.989220 3.507627 BFGS: 749 14:41:28 -1464.251570 3.610125 BFGS: 750 14:41:29 -1464.801472 3.827016 BFGS: 751 14:41:29 -1465.711777 4.060467 BFGS: 752 14:41:29 -1466.562988 3.282380 BFGS: 753 14:41:29 -1467.082075 2.128375 BFGS: 754 14:41:30 -1467.345038 0.508227 BFGS: 755 14:41:30 -1467.354389 0.075412 BFGS: 756 14:41:30 -1467.354718 0.028301 BFGS: 757 14:41:30 -1467.354787 0.004657 BFGS: 758 14:41:30 -1467.354791 0.002411 BFGS: 759 14:41:31 -1467.354792 0.000831 BFGS: 760 14:41:31 -1467.354792 0.000195 BFGS: 761 14:41:31 -1467.354792 0.000049 BFGS: 762 14:41:31 -1467.354792 0.000006 BFGS: 763 14:41:32 -1467.354792 0.000001 BFGS: 764 14:41:32 -1467.354792 0.000000 BFGS: 765 14:41:32 -1467.354792 0.000000 BFGS: 766 14:41:32 -1467.354792 0.000000 Minimization converged after 766 steps. Maximum force component: 1.010797596929249e-08 eV/Angstrom Maximum stress component: 6.658740820497934e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.31625408 0.86819562 0.35537759] [0.13180438 0.44805846 0.35537759] [0.55194154 0.68374592 0.35537759] [0.98292074 0.20152895 0.68871093] [0.79847105 0.78139179 0.68871093] [0.21860821 0.01707926 0.68871093] [0.64958741 0.53486229 0.02204426] [0.46513771 0.11472512 0.02204426] [0.88527488 0.35041259 0.02204426] [0.68374592 0.13180438 0.64462241] [0.86819562 0.55194154 0.64462241] [0.44805846 0.31625408 0.64462241] [0.35041259 0.46513771 0.97795574] [0.53486229 0.88527488 0.97795574] [0.11472512 0.64958741 0.97795574] [0.01707926 0.79847105 0.31128907] [0.20152895 0.21860821 0.31128907] [0.78139179 0.98292074 0.31128907] [0.46003223 0.96713138 0.15613617] [0.03286862 0.49290085 0.15613617] [0.50709915 0.53996777 0.15613617] [0.12669889 0.30046472 0.4894695 ] [0.69953528 0.82623418 0.4894695 ] [0.17376582 0.87330111 0.4894695 ] [0.79336556 0.63379805 0.82280284] [0.36620195 0.15956751 0.82280284] [0.84043249 0.20663444 0.82280284] [0.53996777 0.03286862 0.84386383] [0.96713138 0.50709915 0.84386383] [0.49290085 0.46003223 0.84386383] [0.20663444 0.36620195 0.17719716] [0.63379805 0.84043249 0.17719716] [0.15956751 0.79336556 0.17719716] [0.87330111 0.69953528 0.5105305 ] [0.30046472 0.17376582 0.5105305 ] [0.82623418 0.12669889 0.5105305 ] [0.46936104 0.11149453 0.49348551] [0.88850547 0.35786651 0.49348551] [0.64213349 0.53063896 0.49348551] [0.1360277 0.44482786 0.82681885] [0.55517214 0.69119985 0.82681885] [0.30880015 0.8639723 0.82681885] [0.80269437 0.77816119 0.16015218] [0.22183881 0.02453318 0.16015218] [0.97546682 0.19730563 0.16015218] [0.53063896 0.88850547 0.50651449] [0.11149453 0.64213349 0.50651449] [0.35786651 0.46936104 0.50651449] [0.19730563 0.22183881 0.83984782] [0.77816119 0.97546682 0.83984782] [0.02453318 0.80269437 0.83984782] [0.8639723 0.55517214 0.17318115] [0.44482786 0.30880015 0.17318115] [0.69119985 0.1360277 0.17318115]] cellpar = Cell([[8.122043702938731, -0.006483992256488188, -1.1139772000821792e-16], [-4.055406549457297, 7.037138173520531, 2.614181072091911e-16], [-5.971782600978198e-17, 4.876008575869983e-16, 3.7899342581691653]]) forces = [[-6.85865188e-09 -5.78526479e-09 6.05790139e-09] [ 8.43951222e-09 -3.04713437e-09 6.05790139e-09] [-1.58086034e-09 8.83239916e-09 6.05790139e-09] [-6.85865188e-09 -5.78526479e-09 6.05790139e-09] [ 8.43951222e-09 -3.04713437e-09 6.05790139e-09] [-1.58086034e-09 8.83239916e-09 6.05790139e-09] [-6.85865188e-09 -5.78526479e-09 6.05790139e-09] [ 8.43951222e-09 -3.04713437e-09 6.05790139e-09] [-1.58086034e-09 8.83239916e-09 6.05790139e-09] [ 6.85865188e-09 5.78526479e-09 -6.05790139e-09] [-8.43951222e-09 3.04713437e-09 -6.05790139e-09] [ 1.58086034e-09 -8.83239916e-09 -6.05790139e-09] [ 6.85865188e-09 5.78526479e-09 -6.05790139e-09] [-8.43951222e-09 3.04713437e-09 -6.05790139e-09] [ 1.58086034e-09 -8.83239916e-09 -6.05790139e-09] [ 6.85865188e-09 5.78526479e-09 -6.05790139e-09] [-8.43951222e-09 3.04713437e-09 -6.05790139e-09] [ 1.58086034e-09 -8.83239916e-09 -6.05790139e-09] [ 4.57744766e-09 4.41420680e-09 -1.01079760e-08] [-6.11153905e-09 1.75708256e-09 -1.01079760e-08] [ 1.53409139e-09 -6.17128936e-09 -1.01079760e-08] [ 4.57744766e-09 4.41420680e-09 -1.01079760e-08] [-6.11153905e-09 1.75708256e-09 -1.01079760e-08] [ 1.53409139e-09 -6.17128936e-09 -1.01079760e-08] [ 4.57744766e-09 4.41420680e-09 -1.01079760e-08] [-6.11153905e-09 1.75708256e-09 -1.01079760e-08] [ 1.53409139e-09 -6.17128936e-09 -1.01079760e-08] [-4.57744766e-09 -4.41420680e-09 1.01079760e-08] [ 6.11153905e-09 -1.75708256e-09 1.01079760e-08] [-1.53409139e-09 6.17128936e-09 1.01079760e-08] [-4.57744766e-09 -4.41420680e-09 1.01079760e-08] [ 6.11153905e-09 -1.75708256e-09 1.01079760e-08] [-1.53409139e-09 6.17128936e-09 1.01079760e-08] [-4.57744766e-09 -4.41420680e-09 1.01079760e-08] [ 6.11153905e-09 -1.75708256e-09 1.01079760e-08] [-1.53409139e-09 6.17128936e-09 1.01079760e-08] [ 5.59483193e-09 -4.99309390e-10 -5.19219550e-10] [-2.36500135e-09 5.09492127e-09 -5.19219550e-10] [-3.22983058e-09 -4.59561188e-09 -5.19219550e-10] [ 5.59483193e-09 -4.99309390e-10 -5.19219550e-10] [-2.36500135e-09 5.09492127e-09 -5.19219550e-10] [-3.22983058e-09 -4.59561188e-09 -5.19219550e-10] [ 5.59483193e-09 -4.99309390e-10 -5.19219550e-10] [-2.36500135e-09 5.09492127e-09 -5.19219550e-10] [-3.22983058e-09 -4.59561188e-09 -5.19219550e-10] [-5.59483193e-09 4.99309390e-10 5.19219550e-10] [ 2.36500135e-09 -5.09492127e-09 5.19219550e-10] [ 3.22983058e-09 4.59561188e-09 5.19219550e-10] [-5.59483193e-09 4.99309390e-10 5.19219550e-10] [ 2.36500135e-09 -5.09492127e-09 5.19219550e-10] [ 3.22983058e-09 4.59561188e-09 5.19219550e-10] [-5.59483193e-09 4.99309390e-10 5.19219550e-10] [ 2.36500135e-09 -5.09492127e-09 5.19219550e-10] [ 3.22983058e-09 4.59561188e-09 5.19219550e-10]] stress = [-6.65874082e-10 -6.65874082e-10 -4.51297546e-10 8.75485161e-26 -2.06002485e-26 8.18925969e-25] energy per atom = -27.17323688260691 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0