element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 13:37:50 -172.841507 21.831460 BFGS: 1 13:37:50 -193.657878 18.172092 BFGS: 2 13:37:50 -209.016035 19.973040 BFGS: 3 13:37:50 -222.537682 15.024854 BFGS: 4 13:37:50 -232.444474 12.674313 BFGS: 5 13:37:50 -240.294774 7.689686 BFGS: 6 13:37:50 -246.232340 6.416511 BFGS: 7 13:37:51 -250.888506 3.030832 BFGS: 8 13:37:51 -253.138787 3.538730 BFGS: 9 13:37:51 -254.129871 4.179802 BFGS: 10 13:37:51 -254.811918 4.635841 BFGS: 11 13:37:51 -255.404680 4.923848 BFGS: 12 13:37:51 -255.975859 5.152623 BFGS: 13 13:37:51 -256.542922 5.348873 BFGS: 14 13:37:51 -257.111958 5.522688 BFGS: 15 13:37:52 -257.684629 5.686184 BFGS: 16 13:37:52 -258.260947 5.839611 BFGS: 17 13:37:52 -258.840808 5.990818 BFGS: 18 13:37:52 -259.422306 6.144715 BFGS: 19 13:37:52 -260.007000 6.297244 BFGS: 20 13:37:52 -260.595626 6.445550 BFGS: 21 13:37:52 -261.189580 6.591258 BFGS: 22 13:37:52 -261.790708 6.739541 BFGS: 23 13:37:52 -262.398961 6.879588 BFGS: 24 13:37:52 -263.016082 7.017182 BFGS: 25 13:37:53 -263.642580 7.152266 BFGS: 26 13:37:53 -264.279571 7.284977 BFGS: 27 13:37:53 -264.928601 7.415666 BFGS: 28 13:37:53 -265.590034 7.544277 BFGS: 29 13:37:53 -266.265124 7.676657 BFGS: 30 13:37:53 -266.955722 7.807955 BFGS: 31 13:37:54 -267.662136 7.936150 BFGS: 32 13:37:54 -268.385532 8.059190 BFGS: 33 13:37:54 -269.126495 8.183051 BFGS: 34 13:37:54 -269.885900 8.304791 BFGS: 35 13:37:54 -270.664833 8.431879 BFGS: 36 13:37:55 -271.464441 8.555015 BFGS: 37 13:37:55 -272.286135 8.697557 BFGS: 38 13:37:55 -273.128864 8.819571 BFGS: 39 13:37:55 -273.996001 8.942939 BFGS: 40 13:37:55 -274.889130 9.067975 BFGS: 41 13:37:56 -275.810016 9.195041 BFGS: 42 13:37:56 -276.760827 9.326577 BFGS: 43 13:37:56 -277.743816 9.458830 BFGS: 44 13:37:56 -278.761491 9.594529 BFGS: 45 13:37:56 -279.816926 9.739680 BFGS: 46 13:37:56 -280.913343 9.885338 BFGS: 47 13:37:57 -282.055528 10.034726 BFGS: 48 13:37:57 -283.248333 10.190411 BFGS: 49 13:37:57 -284.497937 10.353298 BFGS: 50 13:37:57 -285.811926 10.524449 BFGS: 51 13:37:57 -287.199725 10.705115 BFGS: 52 13:37:58 -288.673508 10.899550 BFGS: 53 13:37:58 -290.248613 11.103450 BFGS: 54 13:37:58 -291.943358 11.322160 BFGS: 55 13:37:59 -293.783351 11.564940 BFGS: 56 13:37:59 -295.800140 11.825342 BFGS: 57 13:37:59 -298.035945 12.104076 BFGS: 58 13:37:59 -300.540391 12.406019 BFGS: 59 13:38:00 -303.377776 12.735889 BFGS: 60 13:38:00 -306.624701 13.084562 BFGS: 61 13:38:00 -310.377300 13.451373 BFGS: 62 13:38:01 -314.728516 13.812278 BFGS: 63 13:38:01 -319.741725 14.112769 BFGS: 64 13:38:01 -325.368642 14.252534 BFGS: 65 13:38:01 -331.394962 14.113634 BFGS: 66 13:38:01 -337.275180 13.522049 BFGS: 67 13:38:02 -342.067838 12.796962 BFGS: 68 13:38:02 -346.158966 13.755717 BFGS: 69 13:38:02 -349.941362 17.621785 BFGS: 70 13:38:02 -353.396649 20.848767 BFGS: 71 13:38:03 -356.504709 23.399721 BFGS: 72 13:38:03 -359.447022 25.709573 BFGS: 73 13:38:03 -362.360472 28.068533 BFGS: 74 13:38:03 -365.268873 30.574627 BFGS: 75 13:38:03 -368.144297 33.214304 BFGS: 76 13:38:04 -370.937395 35.895217 BFGS: 77 13:38:04 -373.592766 38.459958 BFGS: 78 13:38:04 -376.075401 40.785705 BFGS: 79 13:38:04 -378.393136 42.860240 BFGS: 80 13:38:04 -380.591617 44.767490 BFGS: 81 13:38:04 -382.716710 46.604454 BFGS: 82 13:38:04 -384.801295 48.440803 BFGS: 83 13:38:05 -386.858886 50.327042 BFGS: 84 13:38:05 -388.897140 52.265944 BFGS: 85 13:38:05 -390.916333 54.254396 BFGS: 86 13:38:05 -392.921012 56.278434 BFGS: 87 13:38:05 -394.915775 58.318045 BFGS: 88 13:38:05 -396.912229 60.364317 BFGS: 89 13:38:05 -398.918884 62.423922 BFGS: 90 13:38:05 -400.945305 64.525650 BFGS: 91 13:38:06 -402.987300 66.683750 BFGS: 92 13:38:06 -405.045479 68.926898 BFGS: 93 13:38:06 -407.107241 71.265153 BFGS: 94 13:38:06 -409.170481 73.697037 BFGS: 95 13:38:06 -411.232806 76.231435 BFGS: 96 13:38:06 -413.290055 78.865178 BFGS: 97 13:38:06 -415.344445 81.609758 BFGS: 98 13:38:07 -417.391132 84.459212 BFGS: 99 13:38:07 -419.433323 87.439275 BFGS: 100 13:38:07 -421.461878 90.485109 BFGS: 101 13:38:07 -423.520757 93.507459 BFGS: 102 13:38:07 -425.539285 96.968557 BFGS: 103 13:38:08 -427.513670 99.838380 BFGS: 104 13:38:08 -429.499474 102.698600 BFGS: 105 13:38:08 -431.516785 105.532850 BFGS: 106 13:38:08 -433.562261 108.375019 BFGS: 107 13:38:08 -435.622858 111.198674 BFGS: 108 13:38:09 -437.687728 113.948309 BFGS: 109 13:38:09 -439.750740 116.572696 BFGS: 110 13:38:09 -441.808125 119.023028 BFGS: 111 13:38:09 -443.858111 121.265732 BFGS: 112 13:38:10 -445.896677 123.262763 BFGS: 113 13:38:10 -447.924369 125.004445 BFGS: 114 13:38:10 -449.941294 126.512312 BFGS: 115 13:38:10 -451.946863 127.770620 BFGS: 116 13:38:11 -453.941149 128.725884 BFGS: 117 13:38:11 -455.930304 129.368942 BFGS: 118 13:38:11 -457.918884 129.526397 BFGS: 119 13:38:12 -459.920467 129.486744 BFGS: 120 13:38:12 -461.934989 129.202865 BFGS: 121 13:38:12 -463.954268 128.776196 BFGS: 122 13:38:13 -465.988126 128.196213 BFGS: 123 13:38:13 -468.023989 127.561311 BFGS: 124 13:38:13 -470.085514 126.943579 BFGS: 125 13:38:13 -472.148996 126.441607 BFGS: 126 13:38:14 -474.242465 125.940893 BFGS: 127 13:38:14 -476.238771 125.429603 BFGS: 128 13:38:15 -478.204781 124.323474 BFGS: 129 13:38:15 -480.114686 122.770834 BFGS: 130 13:38:15 -482.037169 120.593527 BFGS: 131 13:38:15 -483.928484 118.219638 BFGS: 132 13:38:15 -485.820124 115.460190 BFGS: 133 13:38:16 -487.668282 112.655389 BFGS: 134 13:38:16 -489.478297 109.516224 BFGS: 135 13:38:16 -491.241349 106.160281 BFGS: 136 13:38:16 -492.951286 102.446001 BFGS: 137 13:38:17 -494.611155 98.657367 BFGS: 138 13:38:17 -496.232497 95.001058 BFGS: 139 13:38:17 -497.800713 91.311260 BFGS: 140 13:38:18 -499.338077 87.810806 BFGS: 141 13:38:18 -500.847629 84.527151 BFGS: 142 13:38:18 -502.318623 81.290196 BFGS: 143 13:38:19 -503.758504 78.187541 BFGS: 144 13:38:19 -505.179931 75.294827 BFGS: 145 13:38:19 -506.583486 72.580351 BFGS: 146 13:38:19 -507.977406 70.084181 BFGS: 147 13:38:20 -509.361524 67.774005 BFGS: 148 13:38:20 -510.732539 65.611052 BFGS: 149 13:38:20 -512.094378 63.617679 BFGS: 150 13:38:21 -513.460406 61.811636 BFGS: 151 13:38:21 -514.792744 60.035099 BFGS: 152 13:38:21 -516.536916 59.731029 BFGS: 153 13:38:22 -517.995049 58.441802 BFGS: 154 13:38:22 -519.461837 57.222129 BFGS: 155 13:38:22 -520.941605 56.098136 BFGS: 156 13:38:23 -522.559262 55.309494 BFGS: 157 13:38:23 -524.532715 55.134635 BFGS: 158 13:38:23 -526.287506 54.406500 BFGS: 159 13:38:23 -527.903179 53.619255 BFGS: 160 13:38:24 -529.352090 52.691644 BFGS: 161 13:38:24 -530.712699 51.772537 BFGS: 162 13:38:24 -532.013017 50.891518 BFGS: 163 13:38:24 -533.289051 50.091349 BFGS: 164 13:38:25 -534.556855 49.378575 BFGS: 165 13:38:25 -535.812370 48.738615 BFGS: 166 13:38:25 -537.057862 48.160816 BFGS: 167 13:38:26 -538.293014 47.636432 BFGS: 168 13:38:26 -539.514399 47.151539 BFGS: 169 13:38:26 -540.730468 46.700219 BFGS: 170 13:38:26 -541.942453 46.267496 BFGS: 171 13:38:27 -543.155751 45.848835 BFGS: 172 13:38:27 -544.372268 45.440347 BFGS: 173 13:38:27 -545.594328 45.043437 BFGS: 174 13:38:27 -546.820408 44.649949 BFGS: 175 13:38:27 -548.041526 44.264863 BFGS: 176 13:38:27 -549.258434 43.874171 BFGS: 177 13:38:27 -550.501448 43.489745 BFGS: 178 13:38:27 -551.760844 43.110384 BFGS: 179 13:38:28 -553.032166 42.734227 BFGS: 180 13:38:28 -554.314833 42.361568 BFGS: 181 13:38:28 -555.596637 41.995955 BFGS: 182 13:38:28 -556.889113 41.632894 BFGS: 183 13:38:28 -558.199093 41.279934 BFGS: 184 13:38:28 -559.527608 40.934544 BFGS: 185 13:38:28 -560.869787 40.598834 BFGS: 186 13:38:29 -562.234331 40.269626 BFGS: 187 13:38:29 -563.621305 39.953484 BFGS: 188 13:38:29 -565.034449 39.645678 BFGS: 189 13:38:29 -566.479396 39.349563 BFGS: 190 13:38:29 -567.956602 39.062849 BFGS: 191 13:38:29 -569.473916 38.786660 BFGS: 192 13:38:30 -571.034943 38.521656 BFGS: 193 13:38:30 -572.645706 38.266757 BFGS: 194 13:38:30 -574.299468 38.016300 BFGS: 195 13:38:31 -576.005013 37.782149 BFGS: 196 13:38:31 -577.768180 37.556387 BFGS: 197 13:38:31 -579.588756 37.340861 BFGS: 198 13:38:31 -581.459110 37.136290 BFGS: 199 13:38:32 -583.377327 36.943982 BFGS: 200 13:38:32 -585.335173 36.762997 BFGS: 201 13:38:32 -587.323866 36.594536 BFGS: 202 13:38:33 -589.342796 36.436086 BFGS: 203 13:38:33 -591.374078 36.291615 BFGS: 204 13:38:33 -593.409328 36.158088 BFGS: 205 13:38:34 -595.441855 36.035795 BFGS: 206 13:38:34 -597.462928 35.919312 BFGS: 207 13:38:34 -599.470119 35.815210 BFGS: 208 13:38:35 -601.463733 35.717050 BFGS: 209 13:38:35 -603.440884 35.622616 BFGS: 210 13:38:35 -605.403188 35.532213 BFGS: 211 13:38:35 -607.351152 35.449438 BFGS: 212 13:38:36 -609.278185 35.371695 BFGS: 213 13:38:36 -611.188869 35.298565 BFGS: 214 13:38:36 -613.082215 35.228142 BFGS: 215 13:38:36 -614.958728 35.162327 BFGS: 216 13:38:37 -616.812485 35.099572 BFGS: 217 13:38:37 -618.652302 35.036726 BFGS: 218 13:38:37 -620.475340 34.975439 BFGS: 219 13:38:37 -622.287103 34.915082 BFGS: 220 13:38:37 -624.089982 34.857661 BFGS: 221 13:38:37 -625.884418 34.800450 BFGS: 222 13:38:37 -627.668440 34.743849 BFGS: 223 13:38:37 -629.445979 34.688093 BFGS: 224 13:38:37 -631.218722 34.631887 BFGS: 225 13:38:37 -632.988552 34.580841 BFGS: 226 13:38:38 -634.755280 34.526210 BFGS: 227 13:38:38 -636.514563 34.471536 BFGS: 228 13:38:38 -638.270191 34.423295 BFGS: 229 13:38:38 -640.025582 34.377433 BFGS: 230 13:38:38 -641.779366 34.334503 BFGS: 231 13:38:38 -643.527096 34.293854 BFGS: 232 13:38:38 -645.271849 34.261723 BFGS: 233 13:38:38 -647.018714 34.227643 BFGS: 234 13:38:38 -648.770315 34.191946 BFGS: 235 13:38:39 -650.524141 34.159775 BFGS: 236 13:38:39 -652.287141 34.128100 BFGS: 237 13:38:39 -654.061840 34.096955 BFGS: 238 13:38:39 -655.849371 34.073503 BFGS: 239 13:38:39 -657.642891 34.046384 BFGS: 240 13:38:39 -659.449388 34.028573 BFGS: 241 13:38:39 -661.269017 34.010064 BFGS: 242 13:38:40 -663.106238 33.999243 BFGS: 243 13:38:40 -664.959757 33.991462 BFGS: 244 13:38:40 -666.828808 33.989415 BFGS: 245 13:38:41 -668.715093 34.541059 BFGS: 246 13:38:41 -670.614371 35.534197 BFGS: 247 13:38:41 -672.525709 36.555672 BFGS: 248 13:38:41 -674.456298 37.615411 BFGS: 249 13:38:42 -676.403192 38.709485 BFGS: 250 13:38:42 -678.376193 39.842160 BFGS: 251 13:38:43 -680.378207 41.013190 BFGS: 252 13:38:43 -682.411077 42.217971 BFGS: 253 13:38:43 -684.477042 43.441814 BFGS: 254 13:38:44 -686.573239 44.682428 BFGS: 255 13:38:44 -688.703355 45.928201 BFGS: 256 13:38:44 -690.868006 47.166883 BFGS: 257 13:38:44 -693.065280 48.382786 BFGS: 258 13:38:45 -695.303062 49.573669 BFGS: 259 13:38:45 -697.577432 50.722025 BFGS: 260 13:38:45 -699.889864 51.828375 BFGS: 261 13:38:46 -702.241699 52.881771 BFGS: 262 13:38:46 -704.633252 53.882009 BFGS: 263 13:38:46 -707.044372 54.803441 BFGS: 264 13:38:46 -709.491413 55.677821 BFGS: 265 13:38:47 -711.984064 56.506509 BFGS: 266 13:38:47 -714.522885 57.280199 BFGS: 267 13:38:48 -717.127009 58.010425 BFGS: 268 13:38:48 -719.800435 58.689742 BFGS: 269 13:38:48 -722.553433 59.307714 BFGS: 270 13:38:49 -725.381768 59.855389 BFGS: 271 13:38:49 -728.224433 60.327183 BFGS: 272 13:38:50 -731.030512 60.693330 BFGS: 273 13:38:50 -733.841399 60.962668 BFGS: 274 13:38:50 -736.665357 61.130675 BFGS: 275 13:38:51 -739.465957 61.198856 BFGS: 276 13:38:51 -742.221450 61.180242 BFGS: 277 13:38:52 -744.927718 61.088428 BFGS: 278 13:38:52 -747.588131 60.934607 BFGS: 279 13:38:52 -750.207791 60.730149 BFGS: 280 13:38:53 -752.788948 60.483750 BFGS: 281 13:38:53 -755.334157 60.198397 BFGS: 282 13:38:53 -757.851181 59.884040 BFGS: 283 13:38:53 -760.340715 59.543862 BFGS: 284 13:38:53 -762.807479 59.182603 BFGS: 285 13:38:53 -765.255573 58.802630 BFGS: 286 13:38:53 -767.688597 58.404867 BFGS: 287 13:38:54 -770.115971 57.995356 BFGS: 288 13:38:54 -772.535561 57.571634 BFGS: 289 13:38:54 -774.953967 57.137603 BFGS: 290 13:38:54 -777.374848 56.691024 BFGS: 291 13:38:54 -779.800718 56.231945 BFGS: 292 13:38:54 -782.234878 55.759165 BFGS: 293 13:38:55 -784.682949 55.276225 BFGS: 294 13:38:55 -787.136866 54.775048 BFGS: 295 13:38:55 -789.611599 54.263041 BFGS: 296 13:38:55 -792.105204 53.739829 BFGS: 297 13:38:56 -794.615036 53.205805 BFGS: 298 13:38:56 -797.151045 52.661446 BFGS: 299 13:38:56 -799.705007 52.110533 BFGS: 300 13:38:56 -802.289703 51.564607 BFGS: 301 13:38:57 -804.905084 51.018883 BFGS: 302 13:38:57 -807.558694 50.487775 BFGS: 303 13:38:57 -810.249989 49.975446 BFGS: 304 13:38:57 -812.996678 49.497999 BFGS: 305 13:38:58 -815.785263 49.058400 BFGS: 306 13:38:58 -818.672530 48.707125 BFGS: 307 13:38:58 -821.575389 48.399791 BFGS: 308 13:38:59 -824.736993 48.304162 BFGS: 309 13:38:59 -827.675680 48.143840 BFGS: 310 13:38:59 -831.719836 49.427208 BFGS: 311 13:39:00 -834.737877 49.354746 BFGS: 312 13:39:00 -838.971404 50.045733 BFGS: 313 13:39:00 -842.941036 50.308920 BFGS: 314 13:39:00 -846.920244 50.765061 BFGS: 315 13:39:00 -850.720113 51.152602 BFGS: 316 13:39:01 -854.217773 51.426471 BFGS: 317 13:39:01 -857.148797 51.272576 BFGS: 318 13:39:01 -859.634036 50.947333 BFGS: 319 13:39:01 -861.754958 50.412232 BFGS: 320 13:39:02 -863.568384 49.810692 BFGS: 321 13:39:02 -865.101317 49.177929 BFGS: 322 13:39:03 -866.384273 48.607064 BFGS: 323 13:39:03 -867.444294 48.112466 BFGS: 324 13:39:03 -868.325442 47.697859 BFGS: 325 13:39:03 -869.092202 47.295500 BFGS: 326 13:39:04 -869.796386 46.837769 BFGS: 327 13:39:04 -870.467867 46.337833 BFGS: 328 13:39:05 -871.125974 45.801234 BFGS: 329 13:39:05 -871.779723 45.237151 BFGS: 330 13:39:05 -872.434435 44.653447 BFGS: 331 13:39:06 -873.092029 44.049493 BFGS: 332 13:39:06 -873.753346 43.431430 BFGS: 333 13:39:06 -874.417244 42.794860 BFGS: 334 13:39:06 -875.082818 42.142627 BFGS: 335 13:39:07 -875.748405 41.479395 BFGS: 336 13:39:07 -876.410928 40.797600 BFGS: 337 13:39:07 -877.071132 40.112854 BFGS: 338 13:39:08 -877.724115 39.419279 BFGS: 339 13:39:08 -878.371307 38.731825 BFGS: 340 13:39:08 -879.012040 38.045210 BFGS: 341 13:39:09 -879.646578 37.366350 BFGS: 342 13:39:09 -880.275560 36.694496 BFGS: 343 13:39:09 -880.899333 36.024018 BFGS: 344 13:39:09 -881.519301 35.414859 BFGS: 345 13:39:10 -882.135899 34.949918 BFGS: 346 13:39:10 -882.749805 34.494767 BFGS: 347 13:39:10 -883.363038 34.033473 BFGS: 348 13:39:10 -883.977736 33.581965 BFGS: 349 13:39:10 -884.594670 33.131086 BFGS: 350 13:39:10 -885.215300 32.680232 BFGS: 351 13:39:11 -885.841826 32.225922 BFGS: 352 13:39:11 -886.476552 31.772606 BFGS: 353 13:39:11 -887.121598 31.311630 BFGS: 354 13:39:11 -887.779287 30.847144 BFGS: 355 13:39:12 -888.450249 30.358336 BFGS: 356 13:39:12 -889.135853 29.868996 BFGS: 357 13:39:13 -889.830470 29.354445 BFGS: 358 13:39:13 -890.535499 28.844328 BFGS: 359 13:39:13 -891.247882 28.300103 BFGS: 360 13:39:14 -891.974656 27.744788 BFGS: 361 13:39:14 -892.706807 27.167149 BFGS: 362 13:39:15 -893.452931 26.563819 BFGS: 363 13:39:15 -894.217622 25.934790 BFGS: 364 13:39:15 -895.000373 25.278092 BFGS: 365 13:39:15 -895.794520 25.017847 BFGS: 366 13:39:16 -896.606223 24.936361 BFGS: 367 13:39:16 -897.441455 24.911809 BFGS: 368 13:39:16 -898.335079 24.953934 BFGS: 369 13:39:16 -899.263891 25.020297 BFGS: 370 13:39:17 -900.236091 25.020020 BFGS: 371 13:39:17 -901.231098 25.044233 BFGS: 372 13:39:17 -902.265075 25.062875 BFGS: 373 13:39:17 -903.379318 25.146883 BFGS: 374 13:39:18 -904.498296 25.173506 BFGS: 375 13:39:18 -905.597358 25.215881 BFGS: 376 13:39:18 -906.993634 25.404816 BFGS: 377 13:39:18 -908.335149 25.487761 BFGS: 378 13:39:18 -910.013686 25.963349 BFGS: 379 13:39:18 -911.579985 26.322916 BFGS: 380 13:39:18 -912.954072 26.174338 BFGS: 381 13:39:18 -914.436464 26.323041 BFGS: 382 13:39:18 -915.917010 26.235049 BFGS: 383 13:39:18 -917.475094 26.409998 BFGS: 384 13:39:19 -919.027674 26.248745 BFGS: 385 13:39:19 -920.695081 26.718696 BFGS: 386 13:39:19 -922.474251 27.967671 BFGS: 387 13:39:19 -924.232207 27.665435 BFGS: 388 13:39:19 -926.221802 26.952630 BFGS: 389 13:39:19 -927.990498 27.370965 BFGS: 390 13:39:19 -929.805367 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13:39:28 -1006.834794 27.881485 BFGS: 440 13:39:29 -1008.077396 27.846827 BFGS: 441 13:39:29 -1009.281303 27.778977 BFGS: 442 13:39:29 -1010.446500 27.687362 BFGS: 443 13:39:29 -1011.568083 27.552157 BFGS: 444 13:39:30 -1012.645328 27.375418 BFGS: 445 13:39:30 -1013.676303 27.147160 BFGS: 446 13:39:30 -1014.658006 26.844317 BFGS: 447 13:39:30 -1015.594114 26.468992 BFGS: 448 13:39:31 -1016.485890 25.984276 BFGS: 449 13:39:31 -1017.345877 25.371815 BFGS: 450 13:39:31 -1018.188904 24.545944 BFGS: 451 13:39:31 -1019.065170 23.398310 BFGS: 452 13:39:32 -1020.039775 21.517346 BFGS: 453 13:39:32 -1020.797345 20.440201 BFGS: 454 13:39:32 -1021.636991 19.645926 BFGS: 455 13:39:32 -1022.045873 19.664451 BFGS: 456 13:39:33 -1022.211422 19.723623 BFGS: 457 13:39:33 -1022.374743 20.119952 BFGS: 458 13:39:33 -1022.599751 19.811700 BFGS: 459 13:39:33 -1022.907242 20.248325 BFGS: 460 13:39:33 -1023.233280 19.212770 BFGS: 461 13:39:34 -1023.637279 18.671429 BFGS: 462 13:39:34 -1024.072515 17.587593 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16.459543 BFGS: 487 13:39:37 -1028.810515 16.344701 BFGS: 488 13:39:37 -1029.044593 16.007834 BFGS: 489 13:39:37 -1029.259387 15.465762 BFGS: 490 13:39:37 -1029.333537 15.279658 BFGS: 491 13:39:37 -1029.361387 15.211843 BFGS: 492 13:39:38 -1029.366300 15.222149 BFGS: 493 13:39:38 -1029.371811 15.255778 BFGS: 494 13:39:38 -1029.378282 15.293633 BFGS: 495 13:39:38 -1029.393169 15.353615 BFGS: 496 13:39:38 -1029.421707 15.401372 BFGS: 497 13:39:38 -1029.476865 15.364440 BFGS: 498 13:39:38 -1029.549060 15.123868 BFGS: 499 13:39:38 -1029.609073 14.697272 BFGS: 500 13:39:38 -1029.635133 14.306897 BFGS: 501 13:39:38 -1029.638968 14.251434 BFGS: 502 13:39:38 -1029.640190 14.245912 BFGS: 503 13:39:39 -1029.641292 14.241587 BFGS: 504 13:39:39 -1029.643098 14.233108 BFGS: 505 13:39:39 -1029.647300 14.212831 BFGS: 506 13:39:39 -1029.659686 14.160494 BFGS: 507 13:39:39 -1029.690452 14.059828 BFGS: 508 13:39:39 -1029.772542 13.860092 BFGS: 509 13:39:39 -1029.975163 13.464087 BFGS: 510 13:39:39 -1030.335754 12.939668 BFGS: 511 13:39:39 -1030.903722 12.298049 BFGS: 512 13:39:39 -1031.711219 11.542016 BFGS: 513 13:39:39 -1032.799765 10.636874 BFGS: 514 13:39:39 -1034.197714 9.555753 BFGS: 515 13:39:39 -1035.702188 8.429004 BFGS: 516 13:39:40 -1036.858825 7.584439 BFGS: 517 13:39:40 -1037.847828 6.870420 BFGS: 518 13:39:40 -1038.726778 6.240589 BFGS: 519 13:39:40 -1039.528547 5.712263 BFGS: 520 13:39:41 -1040.267720 5.589268 BFGS: 521 13:39:41 -1040.959683 5.485928 BFGS: 522 13:39:41 -1041.606833 5.403917 BFGS: 523 13:39:41 -1042.213585 5.341960 BFGS: 524 13:39:41 -1042.783001 5.299392 BFGS: 525 13:39:41 -1043.317425 5.275468 BFGS: 526 13:39:42 -1043.818708 5.269459 BFGS: 527 13:39:42 -1044.288587 5.278974 BFGS: 528 13:39:42 -1044.722376 5.307818 BFGS: 529 13:39:42 -1045.122799 5.352076 BFGS: 530 13:39:42 -1045.507867 5.402772 BFGS: 531 13:39:43 -1045.864265 5.469930 BFGS: 532 13:39:43 -1046.198547 5.545789 BFGS: 533 13:39:43 -1046.509007 5.636233 BFGS: 534 13:39:43 -1046.797569 5.731659 BFGS: 535 13:39:44 -1047.063455 5.838896 BFGS: 536 13:39:44 -1047.310540 5.944387 BFGS: 537 13:39:44 -1047.541661 6.050181 BFGS: 538 13:39:44 -1047.755364 6.161611 BFGS: 539 13:39:45 -1047.957083 6.271339 BFGS: 540 13:39:45 -1048.143493 6.384520 BFGS: 541 13:39:45 -1048.320392 6.501316 BFGS: 542 13:39:45 -1048.487274 6.607685 BFGS: 543 13:39:45 -1048.647653 6.712104 BFGS: 544 13:39:45 -1048.801024 6.813893 BFGS: 545 13:39:46 -1048.950501 6.910387 BFGS: 546 13:39:46 -1049.097023 7.008675 BFGS: 547 13:39:46 -1049.237208 7.101605 BFGS: 548 13:39:46 -1049.381185 7.169668 BFGS: 549 13:39:46 -1049.524860 7.242355 BFGS: 550 13:39:46 -1049.671607 7.305399 BFGS: 551 13:39:46 -1049.820422 7.368294 BFGS: 552 13:39:46 -1049.971773 7.432640 BFGS: 553 13:39:46 -1050.126225 7.479554 BFGS: 554 13:39:46 -1050.285720 7.521332 BFGS: 555 13:39:46 -1050.452977 7.545787 BFGS: 556 13:39:46 -1050.622756 7.580558 BFGS: 557 13:39:47 -1050.796713 7.608514 BFGS: 558 13:39:47 -1050.977105 7.632604 BFGS: 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BFGS: 607 13:39:56 -1073.798648 6.424176 BFGS: 608 13:39:56 -1073.862872 5.903640 BFGS: 609 13:39:56 -1073.885093 6.212200 BFGS: 610 13:39:56 -1073.894309 6.302482 BFGS: 611 13:39:57 -1073.898219 6.429963 BFGS: 612 13:39:57 -1073.900764 6.369533 BFGS: 613 13:39:57 -1073.903791 6.336919 BFGS: 614 13:39:57 -1073.904936 6.296332 BFGS: 615 13:39:57 -1073.905349 6.281275 BFGS: 616 13:39:58 -1073.905593 6.278012 BFGS: 617 13:39:58 -1073.905932 6.281590 BFGS: 618 13:39:58 -1073.906323 6.288082 BFGS: 619 13:39:58 -1073.906793 6.300368 BFGS: 620 13:39:58 -1073.907070 6.303761 BFGS: 621 13:39:59 -1073.907183 6.303692 BFGS: 622 13:39:59 -1073.907230 6.299536 BFGS: 623 13:39:59 -1073.907252 6.297339 BFGS: 624 13:39:59 -1073.907260 6.295622 BFGS: 625 13:39:59 -1073.907265 6.294412 BFGS: 626 13:40:00 -1073.907266 6.294699 BFGS: 627 13:40:00 -1073.907267 6.295783 BFGS: 628 13:40:00 -1073.907268 6.296814 BFGS: 629 13:40:00 -1073.907274 6.299221 BFGS: 630 13:40:01 -1073.907286 6.302852 BFGS: 631 13:40:01 -1073.907319 6.309121 BFGS: 632 13:40:01 -1073.907403 6.319250 BFGS: 633 13:40:01 -1073.907624 6.335884 BFGS: 634 13:40:01 -1073.908203 6.362904 BFGS: 635 13:40:02 -1073.909719 6.406836 BFGS: 636 13:40:02 -1073.913686 6.478075 BFGS: 637 13:40:02 -1073.924066 6.593282 BFGS: 638 13:40:02 -1073.951161 6.778024 BFGS: 639 13:40:02 -1074.021563 7.067171 BFGS: 640 13:40:02 -1074.200960 7.495027 BFGS: 641 13:40:03 -1074.633903 7.989708 BFGS: 642 13:40:03 -1075.312582 8.178367 BFGS: 643 13:40:03 -1076.172462 8.129638 BFGS: 644 13:40:03 -1077.150082 7.956531 BFGS: 645 13:40:03 -1078.236377 7.612252 BFGS: 646 13:40:03 -1079.560220 6.889046 BFGS: 647 13:40:04 -1081.217927 5.351851 BFGS: 648 13:40:04 -1082.725003 2.740539 BFGS: 649 13:40:04 -1083.192874 1.120565 BFGS: 650 13:40:04 -1083.212721 1.343473 BFGS: 651 13:40:04 -1083.271218 0.958115 BFGS: 652 13:40:05 -1083.324148 0.362302 BFGS: 653 13:40:05 -1083.317257 0.450238 BFGS: 654 13:40:05 -1083.329420 0.093926 BFGS: 655 13:40:05 -1083.329388 0.078697 BFGS: 656 13:40:05 -1083.329677 0.025602 BFGS: 657 13:40:06 -1083.329693 0.008938 BFGS: 658 13:40:06 -1083.329699 0.005322 BFGS: 659 13:40:06 -1083.329700 0.001986 BFGS: 660 13:40:06 -1083.329700 0.000554 BFGS: 661 13:40:06 -1083.329700 0.000111 BFGS: 662 13:40:06 -1083.329700 0.000041 BFGS: 663 13:40:06 -1083.329700 0.000003 BFGS: 664 13:40:06 -1083.329700 0.000001 BFGS: 665 13:40:07 -1083.329700 0.000000 BFGS: 666 13:40:07 -1083.329700 0.000000 BFGS: 667 13:40:07 -1083.329700 0.000000 BFGS: 668 13:40:07 -1083.329700 0.000000 BFGS: 669 13:40:08 -1083.329700 0.000000 Minimization converged after 669 steps. Maximum force component: 6.619988122055597e-09 eV/Angstrom Maximum stress component: 4.767111201933954e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.35768867e-01 2.12123889e-01 3.31200278e-01] [8.64231133e-01 2.87876111e-01 8.31200278e-01] [3.64231133e-01 2.12123889e-01 1.68799722e-01] [1.35768867e-01 2.87876111e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 6.68799722e-01] [1.35768867e-01 7.12123889e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 8.31200278e-01] [8.64231133e-01 7.12123889e-01 3.31200278e-01] [3.64231133e-01 2.12123889e-01 8.31200278e-01] [1.35768867e-01 2.87876111e-01 3.31200278e-01] [6.35768867e-01 2.12123889e-01 6.68799722e-01] [8.64231133e-01 2.87876111e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 1.68799722e-01] [8.64231133e-01 7.12123889e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 3.31200278e-01] [1.35768867e-01 7.12123889e-01 8.31200278e-01] [8.60451503e-01 3.20305854e-01 5.00000000e-01] [6.39548497e-01 1.79694146e-01 3.75433018e-12] [1.39548497e-01 3.20305854e-01 1.00000000e+00] [3.60451503e-01 1.79694146e-01 5.00000000e-01] [1.39548497e-01 6.79694146e-01 5.00000000e-01] [3.60451503e-01 8.20305854e-01 1.00000000e+00] [8.60451503e-01 6.79694146e-01 3.75455222e-12] [6.39548497e-01 8.20305854e-01 5.00000000e-01] [2.73848357e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.64543882e-12 2.50000000e-01] [4.01858353e-02 1.18137909e-01 2.30302146e-13] [4.59814165e-01 3.81862091e-01 5.00000000e-01] [9.59814165e-01 1.18137909e-01 5.00000000e-01] [5.40185835e-01 3.81862091e-01 1.00000000e+00] [9.59814165e-01 8.81862091e-01 1.00000000e+00] [5.40185835e-01 6.18137909e-01 5.00000000e-01] [4.01858353e-02 8.81862091e-01 5.00000000e-01] [4.59814165e-01 6.18137909e-01 2.30267589e-13]] cellpar = Cell([[3.992618816607588, -1.0707158430350176e-35, 0.0], [-2.8204431210340334e-35, 8.125730268934392, 0.0], [0.0, 0.0, 3.9647113985622173]]) forces = [[-5.88585672e-10 6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 -6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 -6.55461400e-11 -5.13358157e-09] [ 5.88585672e-10 -6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 -6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 6.55461400e-11 5.13358157e-09] [ 5.65402305e-09 -1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 -1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 1.01021902e-09 5.72577511e-10] [-5.65402305e-09 1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 -1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 -1.01021902e-09 -5.72577511e-10] [ 2.68211284e-10 2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 -2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 -2.78421165e-10 6.61998812e-09] [-2.68211284e-10 -2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 -2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 2.78421165e-10 -6.61998812e-09] [ 7.87405223e-30 -2.01885087e-09 0.00000000e+00] [-7.00743669e-45 2.01885087e-09 2.50208466e-29] [-7.08664701e-30 2.01885087e-09 0.00000000e+00] [ 7.00743669e-45 -2.01885087e-09 -2.50208466e-29] [-1.86910308e-09 2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 -2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 2.88937731e-09 9.90137822e-11] [-1.86910308e-09 -2.88937731e-09 9.90137822e-11] [ 1.86910308e-09 -2.88937731e-09 9.90137822e-11] [-1.86910308e-09 2.88937731e-09 9.90137822e-11] [-1.86910308e-09 -2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 2.88937731e-09 -9.90137822e-11]] stress = [-4.76711120e-10 -2.16888446e-10 -7.20281437e-11 0.00000000e+00 0.00000000e+00 1.46350932e-45] energy per atom = -30.092491678697897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP36_60_3d_cd, while relaxed is A2B_oI36_72_jk_aj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.