element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/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: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 18:21:01 -88.680480 10.244639 BFGS: 1 18:21:02 -88.905684 6.884160 BFGS: 2 18:21:02 -90.987376 2.691609 BFGS: 3 18:21:02 -90.407235 10.103636 BFGS: 4 18:21:03 -91.143656 8.266797 BFGS: 5 18:21:03 -91.907127 3.021051 BFGS: 6 18:21:03 -92.901245 1.801016 BFGS: 7 18:21:03 -94.383307 1.909067 BFGS: 8 18:21:04 -96.287113 2.770978 BFGS: 9 18:21:04 -98.856310 3.278533 BFGS: 10 18:21:04 -102.265432 4.714124 BFGS: 11 18:21:05 -106.747116 6.730907 BFGS: 12 18:21:05 -112.578465 9.431246 BFGS: 13 18:21:05 -119.639815 11.768018 BFGS: 14 18:21:05 -127.260540 11.900566 BFGS: 15 18:21:06 -132.404723 6.291221 BFGS: 16 18:21:06 -133.774642 5.289747 BFGS: 17 18:21:06 -135.864297 7.339776 BFGS: 18 18:21:07 -138.992590 5.785441 BFGS: 19 18:21:07 -140.515492 8.579948 BFGS: 20 18:21:07 -144.955748 8.575437 BFGS: 21 18:21:08 -149.897709 10.062423 BFGS: 22 18:21:08 -155.710890 10.858796 BFGS: 23 18:21:08 -161.751934 7.377601 BFGS: 24 18:21:08 -167.212145 9.711683 BFGS: 25 18:21:09 -172.076830 17.428438 BFGS: 26 18:21:09 -176.195943 31.153646 BFGS: 27 18:21:09 -182.335541 12.701615 BFGS: 28 18:21:10 -185.987358 17.380394 BFGS: 29 18:21:10 -189.479604 17.797880 BFGS: 30 18:21:10 -191.136834 8.109471 BFGS: 31 18:21:10 -192.742506 6.674319 BFGS: 32 18:21:11 -193.063132 2.528511 BFGS: 33 18:21:11 -193.214651 1.110291 BFGS: 34 18:21:11 -193.405117 1.460400 BFGS: 35 18:21:12 -193.816281 3.127142 BFGS: 36 18:21:12 -194.133105 4.878603 BFGS: 37 18:21:12 -194.500227 6.483287 BFGS: 38 18:21:13 -195.175474 8.187558 BFGS: 39 18:21:13 -196.067060 9.554333 BFGS: 40 18:21:13 -197.090090 10.910976 BFGS: 41 18:21:13 -198.211641 12.337323 BFGS: 42 18:21:14 -199.403702 13.888012 BFGS: 43 18:21:14 -200.656133 15.545418 BFGS: 44 18:21:14 -201.952027 17.285256 BFGS: 45 18:21:15 -203.282233 19.086279 BFGS: 46 18:21:15 -204.635525 20.890356 BFGS: 47 18:21:15 -206.131497 22.560463 BFGS: 48 18:21:16 -207.879911 24.034205 BFGS: 49 18:21:16 -209.969104 25.237653 BFGS: 50 18:21:16 -212.324819 25.984771 BFGS: 51 18:21:17 -214.572793 26.126833 BFGS: 52 18:21:17 -216.555757 25.406845 BFGS: 53 18:21:17 -218.327535 23.926429 BFGS: 54 18:21:18 -220.340295 22.129925 BFGS: 55 18:21:18 -222.856980 21.675640 BFGS: 56 18:21:18 -225.768522 20.629901 BFGS: 57 18:21:19 -228.778572 18.865519 BFGS: 58 18:21:19 -231.610143 16.506195 BFGS: 59 18:21:19 -234.253354 13.612687 BFGS: 60 18:21:20 -236.630482 11.006178 BFGS: 61 18:21:20 -238.567824 14.494304 BFGS: 62 18:21:20 -239.929753 16.060358 BFGS: 63 18:21:20 -241.081057 11.904559 BFGS: 64 18:21:21 -242.129890 6.418769 BFGS: 65 18:21:21 -242.496023 3.897280 BFGS: 66 18:21:21 -242.954238 0.944672 BFGS: 67 18:21:22 -243.436937 3.363582 BFGS: 68 18:21:22 -244.111798 5.284751 BFGS: 69 18:21:22 -245.317041 8.246379 BFGS: 70 18:21:23 -247.016572 10.670044 BFGS: 71 18:21:23 -249.458472 13.612285 BFGS: 72 18:21:23 -251.927694 15.404390 BFGS: 73 18:21:24 -254.249010 16.518679 BFGS: 74 18:21:24 -255.672365 15.967622 BFGS: 75 18:21:24 -256.675077 15.959643 BFGS: 76 18:21:25 -257.235421 16.077002 BFGS: 77 18:21:25 -257.846939 16.163873 BFGS: 78 18:21:25 -258.392167 15.643343 BFGS: 79 18:21:26 -259.000001 15.006231 BFGS: 80 18:21:26 -259.606812 14.204442 BFGS: 81 18:21:27 -260.195720 13.346100 BFGS: 82 18:21:27 -260.742879 12.427738 BFGS: 83 18:21:27 -261.244113 11.485455 BFGS: 84 18:21:28 -261.697554 10.517481 BFGS: 85 18:21:28 -262.105716 9.539946 BFGS: 86 18:21:28 -262.471465 8.550587 BFGS: 87 18:21:29 -262.797117 7.552814 BFGS: 88 18:21:29 -263.084840 6.550506 BFGS: 89 18:21:29 -263.336845 5.546080 BFGS: 90 18:21:30 -263.553806 4.547884 BFGS: 91 18:21:30 -263.739104 3.566662 BFGS: 92 18:21:31 -263.894444 2.598599 BFGS: 93 18:21:31 -264.022616 1.659048 BFGS: 94 18:21:31 -264.126994 0.811895 BFGS: 95 18:21:32 -264.210800 0.784186 BFGS: 96 18:21:32 -264.278907 1.207931 BFGS: 97 18:21:33 -264.335417 1.620135 BFGS: 98 18:21:33 -264.385225 2.271804 BFGS: 99 18:21:33 -264.431621 2.854595 BFGS: 100 18:21:34 -264.477168 3.367007 BFGS: 101 18:21:34 -264.523446 3.821926 BFGS: 102 18:21:35 -264.571213 4.227796 BFGS: 103 18:21:35 -264.620629 4.595853 BFGS: 104 18:21:35 -264.671384 4.936213 BFGS: 105 18:21:36 -264.656651 4.348399 BFGS: 106 18:21:36 -264.775011 4.233155 BFGS: 107 18:21:37 -264.921418 3.918160 BFGS: 108 18:21:37 -265.127732 2.919711 BFGS: 109 18:21:37 -265.306702 1.825025 BFGS: 110 18:21:38 -265.326345 1.873828 BFGS: 111 18:21:38 -265.418233 0.863153 BFGS: 112 18:21:39 -265.517901 1.001500 BFGS: 113 18:21:39 -265.610213 1.155519 BFGS: 114 18:21:39 -265.702931 1.294628 BFGS: 115 18:21:40 -265.797480 1.410478 BFGS: 116 18:21:40 -265.893543 1.543259 BFGS: 117 18:21:41 -265.990250 1.661618 BFGS: 118 18:21:41 -266.087680 1.778684 BFGS: 119 18:21:41 -266.187579 1.873558 BFGS: 120 18:21:42 -266.290117 1.977406 BFGS: 121 18:21:42 -266.395571 2.117586 BFGS: 122 18:21:43 -266.504893 2.246188 BFGS: 123 18:21:43 -266.618738 2.353583 BFGS: 124 18:21:44 -266.737517 2.440758 BFGS: 125 18:21:44 -266.861416 2.509069 BFGS: 126 18:21:44 -266.990467 2.560438 BFGS: 127 18:21:45 -267.124861 2.596861 BFGS: 128 18:21:45 -267.265327 2.616186 BFGS: 129 18:21:46 -267.410733 2.628650 BFGS: 130 18:21:46 -267.561095 2.623637 BFGS: 131 18:21:46 -267.715854 2.617144 BFGS: 132 18:21:47 -267.874891 2.601689 BFGS: 133 18:21:47 -268.038521 2.584479 BFGS: 134 18:21:48 -268.206698 2.556524 BFGS: 135 18:21:48 -268.379370 2.522816 BFGS: 136 18:21:48 -268.556002 2.492114 BFGS: 137 18:21:49 -268.737099 2.480578 BFGS: 138 18:21:49 -268.924104 2.462582 BFGS: 139 18:21:50 -269.115070 2.450903 BFGS: 140 18:21:50 -269.310009 2.433273 BFGS: 141 18:21:51 -269.509284 2.417957 BFGS: 142 18:21:51 -269.713270 2.392789 BFGS: 143 18:21:52 -269.922063 2.386805 BFGS: 144 18:21:52 -270.135685 2.351087 BFGS: 145 18:21:52 -270.353937 2.341577 BFGS: 146 18:21:53 -270.577016 2.319809 BFGS: 147 18:21:53 -270.805852 2.303227 BFGS: 148 18:21:54 -271.039407 2.278329 BFGS: 149 18:21:54 -271.278050 2.260586 BFGS: 150 18:21:55 -271.522707 2.237465 BFGS: 151 18:21:55 -271.772721 2.211290 BFGS: 152 18:21:56 -272.028254 2.191740 BFGS: 153 18:21:56 -272.289799 2.162584 BFGS: 154 18:21:56 -272.558331 2.148255 BFGS: 155 18:21:57 -272.834001 2.123228 BFGS: 156 18:21:57 -273.115773 2.105541 BFGS: 157 18:21:58 -273.403708 2.082985 BFGS: 158 18:21:58 -273.698168 2.116302 BFGS: 159 18:21:59 -273.999776 2.165320 BFGS: 160 18:21:59 -274.308836 2.208757 BFGS: 161 18:22:00 -274.625230 2.248424 BFGS: 162 18:22:00 -274.948872 2.294818 BFGS: 163 18:22:01 -275.280582 2.346647 BFGS: 164 18:22:01 -275.621093 2.390357 BFGS: 165 18:22:02 -275.969987 2.436853 BFGS: 166 18:22:02 -276.327614 2.493544 BFGS: 167 18:22:03 -276.694758 2.541436 BFGS: 168 18:22:03 -277.071169 2.613343 BFGS: 169 18:22:04 -277.459140 2.659478 BFGS: 170 18:22:04 -277.856138 2.726826 BFGS: 171 18:22:05 -278.264063 2.777402 BFGS: 172 18:22:05 -278.681668 2.850141 BFGS: 173 18:22:06 -279.111169 2.910995 BFGS: 174 18:22:06 -279.551639 2.991101 BFGS: 175 18:22:07 -280.005718 3.045958 BFGS: 176 18:22:07 -280.470419 3.135733 BFGS: 177 18:22:08 -280.950085 3.201429 BFGS: 178 18:22:08 -281.441960 3.314947 BFGS: 179 18:22:09 -281.952023 3.366106 BFGS: 180 18:22:10 -282.471414 3.510714 BFGS: 181 18:22:10 -283.009712 3.448134 BFGS: 182 18:22:11 -283.493572 3.150103 BFGS: 183 18:22:11 -284.063441 3.285114 BFGS: 184 18:22:12 -284.647161 3.384658 BFGS: 185 18:22:12 -285.248746 3.512766 BFGS: 186 18:22:13 -285.868732 3.620272 BFGS: 187 18:22:13 -286.506855 3.734637 BFGS: 188 18:22:14 -287.162539 3.862466 BFGS: 189 18:22:14 -287.832237 3.980023 BFGS: 190 18:22:15 -288.517711 4.103843 BFGS: 191 18:22:16 -289.218849 4.231359 BFGS: 192 18:22:16 -289.937108 4.363459 BFGS: 193 18:22:17 -290.671379 4.497345 BFGS: 194 18:22:17 -291.422493 4.634884 BFGS: 195 18:22:18 -292.190800 4.775860 BFGS: 196 18:22:19 -292.977382 4.928079 BFGS: 197 18:22:19 -293.782387 5.084837 BFGS: 198 18:22:20 -294.605296 5.237222 BFGS: 199 18:22:20 -295.447513 5.399021 BFGS: 200 18:22:21 -296.309579 5.559767 BFGS: 201 18:22:22 -297.191746 5.724581 BFGS: 202 18:22:22 -298.094716 5.898129 BFGS: 203 18:22:23 -299.020657 6.073979 BFGS: 204 18:22:23 -299.967714 6.251432 BFGS: 205 18:22:24 -300.937792 6.441904 BFGS: 206 18:22:24 -301.930666 6.652488 BFGS: 207 18:22:25 -302.948206 6.849405 BFGS: 208 18:22:26 -303.991408 7.050718 BFGS: 209 18:22:26 -305.062004 7.260432 BFGS: 210 18:22:27 -306.167830 7.511645 BFGS: 211 18:22:28 -307.294726 7.722787 BFGS: 212 18:22:28 -308.450599 7.945766 BFGS: 213 18:22:29 -309.634616 8.173920 BFGS: 214 18:22:30 -310.850354 8.420642 BFGS: 215 18:22:30 -312.097138 8.665032 BFGS: 216 18:22:31 -313.375565 8.915506 BFGS: 217 18:22:32 -314.688811 9.175777 BFGS: 218 18:22:32 -316.035203 9.439487 BFGS: 219 18:22:33 -317.415354 9.714116 BFGS: 220 18:22:34 -318.830580 9.989077 BFGS: 221 18:22:34 -320.285323 10.291391 BFGS: 222 18:22:35 -321.775777 10.584250 BFGS: 223 18:22:36 -323.303452 10.883597 BFGS: 224 18:22:36 -324.870555 11.203902 BFGS: 225 18:22:37 -326.476539 11.543925 BFGS: 226 18:22:38 -328.124713 11.882951 BFGS: 227 18:22:38 -329.818057 12.273330 BFGS: 228 18:22:39 -331.545431 12.607406 BFGS: 229 18:22:40 -333.322712 12.958485 BFGS: 230 18:22:40 -335.148388 13.321663 BFGS: 231 18:22:41 -337.021261 13.693345 BFGS: 232 18:22:42 -338.943504 14.090353 BFGS: 233 18:22:43 -340.913858 14.483248 BFGS: 234 18:22:43 -342.939166 14.893148 BFGS: 235 18:22:44 -345.017343 15.302497 BFGS: 236 18:22:45 -347.151491 15.738319 BFGS: 237 18:22:46 -349.341487 16.167242 BFGS: 238 18:22:46 -351.590270 16.609514 BFGS: 239 18:22:47 -353.898286 17.062425 BFGS: 240 18:22:48 -356.267588 17.526894 BFGS: 241 18:22:48 -358.702254 18.011410 BFGS: 242 18:22:49 -361.200561 18.498586 BFGS: 243 18:22:50 -363.767670 18.996840 BFGS: 244 18:22:51 -366.405733 19.501369 BFGS: 245 18:22:52 -369.114799 20.016375 BFGS: 246 18:22:52 -371.894697 20.547706 BFGS: 247 18:22:53 -374.746132 21.082792 BFGS: 248 18:22:54 -377.676788 21.638297 BFGS: 249 18:22:55 -380.686747 22.218915 BFGS: 250 18:22:55 -383.772782 22.776194 BFGS: 251 18:22:56 -386.937747 23.347560 BFGS: 252 18:22:57 -390.187889 23.915007 BFGS: 253 18:22:58 -393.521562 24.498714 BFGS: 254 18:22:59 -396.934546 25.065410 BFGS: 255 18:23:00 -400.435695 25.649788 BFGS: 256 18:23:00 -404.019987 26.217903 BFGS: 257 18:23:01 -407.688999 26.786459 BFGS: 258 18:23:02 -411.440880 27.334209 BFGS: 259 18:23:03 -415.280591 27.888352 BFGS: 260 18:23:04 -419.208077 28.408187 BFGS: 261 18:23:05 -423.223156 28.941159 BFGS: 262 18:23:05 -427.317788 29.423811 BFGS: 263 18:23:06 -431.502906 29.899549 BFGS: 264 18:23:07 -435.768106 30.326401 BFGS: 265 18:23:08 -440.135144 30.714582 BFGS: 266 18:23:09 -444.604063 31.065207 BFGS: 267 18:23:10 -449.198099 31.369557 BFGS: 268 18:23:11 -453.914956 31.626584 BFGS: 269 18:23:12 -458.775852 31.853472 BFGS: 270 18:23:13 -463.726622 32.026670 BFGS: 271 18:23:14 -468.649185 32.145565 BFGS: 272 18:23:15 -473.488282 32.219945 BFGS: 273 18:23:16 -478.233920 32.299451 BFGS: 274 18:23:17 -482.900504 32.339535 BFGS: 275 18:23:17 -487.487751 32.348616 BFGS: 276 18:23:18 -492.006720 32.349899 BFGS: 277 18:23:19 -496.483000 32.347298 BFGS: 278 18:23:20 -500.955171 32.343297 BFGS: 279 18:23:21 -505.452336 32.343110 BFGS: 280 18:23:22 -509.998253 32.350699 BFGS: 281 18:23:23 -514.611958 32.885803 BFGS: 282 18:23:24 -519.323025 33.520584 BFGS: 283 18:23:25 -524.100083 34.201244 BFGS: 284 18:23:26 -528.971913 34.877740 BFGS: 285 18:23:27 -533.951445 35.557768 BFGS: 286 18:23:28 -539.030052 36.275091 BFGS: 287 18:23:29 -544.219515 36.987528 BFGS: 288 18:23:30 -549.506342 37.714314 BFGS: 289 18:23:31 -554.873066 38.460846 BFGS: 290 18:23:32 -560.316088 39.213483 BFGS: 291 18:23:33 -565.816185 39.955929 BFGS: 292 18:23:34 -571.357016 40.703385 BFGS: 293 18:23:35 -576.928624 41.468213 BFGS: 294 18:23:37 -582.465755 42.227043 BFGS: 295 18:23:38 -587.956336 42.944574 BFGS: 296 18:23:39 -593.353284 43.629593 BFGS: 297 18:23:40 -598.611254 44.277311 BFGS: 298 18:23:41 -603.680401 44.876835 BFGS: 299 18:23:42 -608.548507 45.452789 BFGS: 300 18:23:43 -613.186960 45.947448 BFGS: 301 18:23:44 -617.664690 46.387019 BFGS: 302 18:23:46 -622.193524 46.753818 BFGS: 303 18:23:47 -627.872624 46.782664 BFGS: 304 18:23:48 -633.253325 47.101342 BFGS: 305 18:23:49 -638.549197 47.388738 BFGS: 306 18:23:50 -643.786117 47.620446 BFGS: 307 18:23:52 -648.965660 47.756096 BFGS: 308 18:23:53 -654.089563 47.839199 BFGS: 309 18:23:54 -659.149085 47.839868 BFGS: 310 18:23:55 -664.145246 47.734995 BFGS: 311 18:23:56 -669.069773 47.499999 BFGS: 312 18:23:57 -673.927950 47.162021 BFGS: 313 18:23:58 -678.703444 46.720936 BFGS: 314 18:23:59 -683.386551 46.128731 BFGS: 315 18:24:00 -687.976108 45.410870 BFGS: 316 18:24:01 -692.462098 44.572434 BFGS: 317 18:24:02 -696.841066 43.593982 BFGS: 318 18:24:03 -701.111381 42.494117 BFGS: 319 18:24:04 -705.271599 41.254791 BFGS: 320 18:24:05 -709.311795 39.865966 BFGS: 321 18:24:06 -713.243816 38.348069 BFGS: 322 18:24:07 -717.069902 36.730078 BFGS: 323 18:24:09 -720.782240 34.983300 BFGS: 324 18:24:10 -724.400994 33.173242 BFGS: 325 18:24:11 -727.899905 31.155621 BFGS: 326 18:24:12 -731.332414 29.089955 BFGS: 327 18:24:14 -734.626351 26.803304 BFGS: 328 18:24:15 -737.892367 24.386614 BFGS: 329 18:24:17 -740.946089 21.786822 BFGS: 330 18:24:18 -744.056693 18.942420 BFGS: 331 18:24:20 -746.833829 18.374582 BFGS: 332 18:24:22 -749.711343 19.945489 BFGS: 333 18:24:23 -752.213297 22.100931 BFGS: 334 18:24:25 -754.710668 23.523605 BFGS: 335 18:24:26 -756.942400 25.231374 BFGS: 336 18:24:28 -759.077148 26.362036 BFGS: 337 18:24:30 -761.026402 27.464972 BFGS: 338 18:24:31 -762.922510 28.039055 BFGS: 339 18:24:32 -764.813258 28.212580 BFGS: 340 18:24:34 -766.795658 27.785228 BFGS: 341 18:24:35 -768.699109 26.799997 BFGS: 342 18:24:37 -770.790131 27.736760 BFGS: 343 18:24:38 -772.951072 29.280015 BFGS: 344 18:24:40 -775.247415 30.322288 BFGS: 345 18:24:41 -777.587721 30.795180 BFGS: 346 18:24:43 -779.994945 30.923956 BFGS: 347 18:24:45 -782.392072 30.725026 BFGS: 348 18:24:46 -784.800802 30.293485 BFGS: 349 18:24:48 -787.160817 29.574269 BFGS: 350 18:24:50 -789.476984 28.688124 BFGS: 351 18:24:51 -791.711462 27.525797 BFGS: 352 18:24:53 -793.862523 26.211133 BFGS: 353 18:24:55 -795.896340 24.637906 BFGS: 354 18:24:56 -797.804865 22.893257 BFGS: 355 18:24:58 -799.562595 20.883196 BFGS: 356 18:24:59 -801.162051 18.703610 BFGS: 357 18:25:01 -802.576756 16.167726 BFGS: 358 18:25:03 -803.788257 13.332348 BFGS: 359 18:25:04 -804.765746 9.979073 BFGS: 360 18:25:06 -805.478128 7.147188 BFGS: 361 18:25:08 -805.846628 4.670298 BFGS: 362 18:25:09 -806.016957 3.880370 BFGS: 363 18:25:11 -806.488113 7.361300 BFGS: 364 18:25:13 -806.827191 9.311212 BFGS: 365 18:25:14 -807.366123 12.093329 BFGS: 366 18:25:17 -807.991423 14.039493 BFGS: 367 18:25:19 -808.674494 15.647402 BFGS: 368 18:25:21 -809.417153 17.032659 BFGS: 369 18:25:23 -810.202829 18.193477 BFGS: 370 18:25:25 -811.019218 19.116111 BFGS: 371 18:25:28 -811.836353 19.769862 BFGS: 372 18:25:30 -812.656820 20.179142 BFGS: 373 18:25:33 -813.484171 20.349708 BFGS: 374 18:25:35 -814.322347 20.334126 BFGS: 375 18:25:38 -815.175113 20.094225 BFGS: 376 18:25:40 -816.049407 19.693564 BFGS: 377 18:25:42 -816.947376 19.201470 BFGS: 378 18:25:45 -817.869583 18.712725 BFGS: 379 18:25:47 -818.810115 18.167269 BFGS: 380 18:25:49 -819.774037 17.648541 BFGS: 381 18:25:51 -820.753260 17.164928 BFGS: 382 18:25:53 -821.746857 16.691935 BFGS: 383 18:25:54 -822.754298 16.289249 BFGS: 384 18:25:56 -823.768933 15.872455 BFGS: 385 18:25:58 -824.796279 15.490822 BFGS: 386 18:26:00 -825.830622 15.122797 BFGS: 387 18:26:02 -826.874788 14.803933 BFGS: 388 18:26:04 -827.920051 14.395496 BFGS: 389 18:26:05 -828.976157 14.572185 BFGS: 390 18:26:07 -830.032489 15.033978 BFGS: 391 18:26:08 -831.092275 15.470474 BFGS: 392 18:26:09 -832.149130 15.910314 BFGS: 393 18:26:11 -833.204180 16.307996 BFGS: 394 18:26:12 -834.247991 16.686342 BFGS: 395 18:26:13 -835.278918 17.016400 BFGS: 396 18:26:14 -836.294302 17.304323 BFGS: 397 18:26:16 -837.287044 17.555330 BFGS: 398 18:26:17 -838.255155 17.751835 BFGS: 399 18:26:18 -839.201399 17.928597 BFGS: 400 18:26:20 -840.122324 18.087080 BFGS: 401 18:26:21 -841.065795 18.184351 BFGS: 402 18:26:22 -841.998799 18.427742 BFGS: 403 18:26:23 -843.021181 18.658398 BFGS: 404 18:26:25 -844.048379 19.148358 BFGS: 405 18:26:26 -845.048216 19.498675 BFGS: 406 18:26:28 -846.012980 20.131539 BFGS: 407 18:26:29 -846.959899 20.586965 BFGS: 408 18:26:30 -847.899608 21.162946 BFGS: 409 18:26:31 -848.838609 21.625777 BFGS: 410 18:26:33 -849.787183 22.101195 BFGS: 411 18:26:34 -850.742080 22.520385 BFGS: 412 18:26:36 -851.713156 22.898968 BFGS: 413 18:26:37 -852.691831 23.204247 BFGS: 414 18:26:38 -853.695700 23.687141 BFGS: 415 18:26:40 -854.701500 24.589512 BFGS: 416 18:26:41 -855.743986 25.432322 BFGS: 417 18:26:42 -856.772878 26.231520 BFGS: 418 18:26:44 -857.850258 26.792433 BFGS: 419 18:26:45 -858.901819 27.533639 BFGS: 420 18:26:46 -860.011562 27.886491 BFGS: 421 18:26:48 -861.097986 28.358221 BFGS: 422 18:26:49 -862.235077 28.385633 BFGS: 423 18:26:50 -863.361894 28.478182 BFGS: 424 18:26:51 -864.538359 28.138006 BFGS: 425 18:26:53 -865.711159 27.765192 BFGS: 426 18:26:54 -866.926786 26.977421 BFGS: 427 18:26:56 -868.142663 26.123650 BFGS: 428 18:26:57 -869.395088 24.898832 BFGS: 429 18:26:58 -870.643915 23.583511 BFGS: 430 18:27:00 -871.910907 21.992895 BFGS: 431 18:27:01 -873.165174 20.377939 BFGS: 432 18:27:02 -874.421799 18.498566 BFGS: 433 18:27:04 -875.651321 16.654863 BFGS: 434 18:27:05 -876.867822 14.691841 BFGS: 435 18:27:06 -878.061723 12.740658 BFGS: 436 18:27:08 -879.233348 10.697616 BFGS: 437 18:27:09 -880.374452 9.723109 BFGS: 438 18:27:11 -881.487770 9.015066 BFGS: 439 18:27:12 -882.570297 8.197458 BFGS: 440 18:27:14 -883.612858 7.230360 BFGS: 441 18:27:15 -884.600524 7.255868 BFGS: 442 18:27:16 -885.506441 7.851526 BFGS: 443 18:27:17 -886.275829 8.395907 BFGS: 444 18:27:19 -886.643142 7.920311 BFGS: 445 18:27:20 -886.937787 6.676006 BFGS: 446 18:27:21 -887.185848 5.139197 BFGS: 447 18:27:22 -887.333176 3.765014 BFGS: 448 18:27:24 -887.414032 2.466760 BFGS: 449 18:27:25 -887.457171 1.759476 BFGS: 450 18:27:26 -887.534956 1.263764 BFGS: 451 18:27:28 -887.609869 1.184138 BFGS: 452 18:27:29 -887.645565 0.358789 BFGS: 453 18:27:30 -887.650295 0.193685 BFGS: 454 18:27:32 -887.650616 0.198465 BFGS: 455 18:27:33 -887.650742 0.196729 BFGS: 456 18:27:35 -887.651054 0.178191 BFGS: 457 18:27:36 -887.651474 0.121576 BFGS: 458 18:27:37 -887.652015 0.090344 BFGS: 459 18:27:39 -887.652441 0.096309 BFGS: 460 18:27:40 -887.652688 0.105223 BFGS: 461 18:27:42 -887.652823 0.095777 BFGS: 462 18:27:43 -887.652920 0.071396 BFGS: 463 18:27:44 -887.652983 0.035084 BFGS: 464 18:27:46 -887.653006 0.017664 BFGS: 465 18:27:47 -887.653011 0.004720 BFGS: 466 18:27:48 -887.653011 0.000715 BFGS: 467 18:27:50 -887.653011 0.000209 BFGS: 468 18:27:51 -887.653011 0.000053 BFGS: 469 18:27:52 -887.653011 0.000013 BFGS: 470 18:27:54 -887.653011 0.000001 BFGS: 471 18:27:55 -887.653011 0.000000 BFGS: 472 18:27:56 -887.653011 0.000000 BFGS: 473 18:27:58 -887.653011 0.000000 BFGS: 474 18:27:59 -887.653011 0.000000 Minimization converged after 474 steps. Maximum force component: 5.949461115913893e-09 eV/Angstrom Maximum stress component: 1.0251841435515159e-09 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'] basis = [[0.08386567 0.36598363 0.81274362] [0.41613433 0.63401637 0.31274362] [0.91613433 0.86598363 0.68725638] [0.58386567 0.13401637 0.18725638] [0.91613433 0.63401637 0.18725638] [0.58386567 0.36598363 0.68725638] [0.08386567 0.13401637 0.31274362] [0.41613433 0.86598363 0.81274362] [0.07976238 0.67431553 0.95960209] [0.42023762 0.32568447 0.45960209] [0.92023762 0.17431553 0.54039791] [0.57976238 0.82568447 0.04039791] [0.92023762 0.32568447 0.04039791] [0.57976238 0.67431553 0.54039791] [0.07976238 0.82568447 0.45960209] [0.42023762 0.17431553 0.95960209] [0.58671861 0.52612407 0.89063472] [0.91328139 0.47387593 0.39063472] [0.41328139 0.02612407 0.60936528] [0.08671861 0.97387593 0.10936528] [0.41328139 0.47387593 0.10936528] [0.08671861 0.52612407 0.60936528] [0.58671861 0.97387593 0.39063472] [0.91328139 0.02612407 0.89063472]] cellpar = Cell([[2.212521164281732, 6.375289106166506e-35, 0.0], [-1.4852625813088266e-34, 3.292478700513046, 0.0], [0.0, 0.0, 5.513799838694713]]) forces = [[-1.19692144e-09 -3.57820839e-09 5.94946112e-09] [ 1.19692144e-09 3.57820839e-09 5.94946112e-09] [ 1.19692144e-09 -3.57820839e-09 -5.94946112e-09] [-1.19692144e-09 3.57820839e-09 -5.94946112e-09] [ 1.19692144e-09 3.57820839e-09 -5.94946112e-09] [-1.19692144e-09 -3.57820839e-09 -5.94946112e-09] [-1.19692144e-09 3.57820839e-09 5.94946112e-09] [ 1.19692144e-09 -3.57820839e-09 5.94946112e-09] [ 3.71021433e-09 2.10267364e-09 8.97969289e-10] [-3.71021433e-09 -2.10267364e-09 8.97969289e-10] [-3.71021433e-09 2.10267364e-09 -8.97969289e-10] [ 3.71021433e-09 -2.10267364e-09 -8.97969289e-10] [-3.71021433e-09 -2.10267364e-09 -8.97969289e-10] [ 3.71021433e-09 2.10267364e-09 -8.97969289e-10] [ 3.71021433e-09 -2.10267364e-09 8.97969289e-10] [-3.71021433e-09 2.10267364e-09 8.97969289e-10] [-4.87902458e-09 5.13658010e-09 2.09144552e-09] [ 4.87902458e-09 -5.13658010e-09 2.09144552e-09] [ 4.87902458e-09 5.13658010e-09 -2.09144552e-09] [-4.87902458e-09 -5.13658010e-09 -2.09144552e-09] [ 4.87902458e-09 -5.13658010e-09 -2.09144552e-09] [-4.87902458e-09 5.13658010e-09 -2.09144552e-09] [-4.87902458e-09 -5.13658010e-09 2.09144552e-09] [ 4.87902458e-09 5.13658010e-09 2.09144552e-09]] stress = [ 1.62389930e-10 1.02518414e-09 -3.83586996e-10 0.00000000e+00 0.00000000e+00 -9.50870259e-44] energy per atom = -36.98554212225104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0