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 17:10:35 -88.680480 10.244639 BFGS: 1 17:10:35 -88.905684 6.884160 BFGS: 2 17:10:35 -90.987376 2.691609 BFGS: 3 17:10:36 -90.407235 10.103636 BFGS: 4 17:10:36 -91.143656 8.266797 BFGS: 5 17:10:36 -91.907127 3.021051 BFGS: 6 17:10:36 -92.901245 1.801016 BFGS: 7 17:10:37 -94.383307 1.909067 BFGS: 8 17:10:37 -96.287113 2.770978 BFGS: 9 17:10:37 -98.856310 3.278533 BFGS: 10 17:10:37 -102.265432 4.714124 BFGS: 11 17:10:37 -106.747116 6.730907 BFGS: 12 17:10:37 -112.578465 9.431246 BFGS: 13 17:10:37 -119.639815 11.768018 BFGS: 14 17:10:38 -127.260540 11.900566 BFGS: 15 17:10:38 -132.404723 6.291221 BFGS: 16 17:10:38 -133.774642 5.289747 BFGS: 17 17:10:38 -135.864297 7.339776 BFGS: 18 17:10:39 -138.992590 5.785441 BFGS: 19 17:10:39 -140.515492 8.579948 BFGS: 20 17:10:39 -144.955748 8.575437 BFGS: 21 17:10:40 -149.897709 10.062423 BFGS: 22 17:10:40 -155.710890 10.858796 BFGS: 23 17:10:40 -161.751934 7.377601 BFGS: 24 17:10:40 -167.212145 9.711683 BFGS: 25 17:10:40 -172.076830 17.428438 BFGS: 26 17:10:41 -176.195943 31.153646 BFGS: 27 17:10:41 -182.335541 12.701615 BFGS: 28 17:10:41 -185.987358 17.380394 BFGS: 29 17:10:41 -189.479604 17.797880 BFGS: 30 17:10:41 -191.136834 8.109471 BFGS: 31 17:10:41 -192.742506 6.674319 BFGS: 32 17:10:41 -193.063132 2.528511 BFGS: 33 17:10:41 -193.214651 1.110291 BFGS: 34 17:10:41 -193.405117 1.460400 BFGS: 35 17:10:41 -193.816281 3.127142 BFGS: 36 17:10:41 -194.133105 4.878603 BFGS: 37 17:10:42 -194.500227 6.483287 BFGS: 38 17:10:42 -195.175474 8.187558 BFGS: 39 17:10:42 -196.067060 9.554333 BFGS: 40 17:10:42 -197.090090 10.910976 BFGS: 41 17:10:42 -198.211641 12.337323 BFGS: 42 17:10:42 -199.403702 13.888012 BFGS: 43 17:10:42 -200.656133 15.545418 BFGS: 44 17:10:42 -201.952027 17.285256 BFGS: 45 17:10:43 -203.282233 19.086279 BFGS: 46 17:10:43 -204.635525 20.890356 BFGS: 47 17:10:43 -206.131497 22.560463 BFGS: 48 17:10:44 -207.879911 24.034205 BFGS: 49 17:10:44 -209.969104 25.237653 BFGS: 50 17:10:44 -212.324819 25.984771 BFGS: 51 17:10:44 -214.572793 26.126833 BFGS: 52 17:10:44 -216.555757 25.406845 BFGS: 53 17:10:44 -218.327535 23.926429 BFGS: 54 17:10:45 -220.340295 22.129925 BFGS: 55 17:10:45 -222.856980 21.675640 BFGS: 56 17:10:45 -225.768522 20.629901 BFGS: 57 17:10:45 -228.778572 18.865519 BFGS: 58 17:10:45 -231.610143 16.506195 BFGS: 59 17:10:45 -234.253354 13.612687 BFGS: 60 17:10:46 -236.630482 11.006178 BFGS: 61 17:10:46 -238.567824 14.494304 BFGS: 62 17:10:46 -239.929753 16.060358 BFGS: 63 17:10:46 -241.081057 11.904559 BFGS: 64 17:10:46 -242.129890 6.418769 BFGS: 65 17:10:46 -242.496023 3.897280 BFGS: 66 17:10:46 -242.954238 0.944672 BFGS: 67 17:10:47 -243.436937 3.363582 BFGS: 68 17:10:47 -244.111798 5.284751 BFGS: 69 17:10:47 -245.317041 8.246379 BFGS: 70 17:10:47 -247.016572 10.670044 BFGS: 71 17:10:48 -249.458472 13.612285 BFGS: 72 17:10:48 -251.927694 15.404390 BFGS: 73 17:10:48 -254.249010 16.518679 BFGS: 74 17:10:48 -255.672365 15.967622 BFGS: 75 17:10:49 -256.675077 15.959643 BFGS: 76 17:10:49 -257.235421 16.077002 BFGS: 77 17:10:49 -257.846939 16.163873 BFGS: 78 17:10:49 -258.392167 15.643343 BFGS: 79 17:10:49 -259.000001 15.006231 BFGS: 80 17:10:50 -259.606812 14.204442 BFGS: 81 17:10:50 -260.195720 13.346100 BFGS: 82 17:10:50 -260.742878 12.427738 BFGS: 83 17:10:50 -261.244113 11.485455 BFGS: 84 17:10:50 -261.697554 10.517481 BFGS: 85 17:10:50 -262.105716 9.539946 BFGS: 86 17:10:50 -262.471465 8.550587 BFGS: 87 17:10:51 -262.797117 7.552814 BFGS: 88 17:10:51 -263.084840 6.550506 BFGS: 89 17:10:51 -263.336845 5.546081 BFGS: 90 17:10:52 -263.553806 4.547884 BFGS: 91 17:10:52 -263.739104 3.566662 BFGS: 92 17:10:52 -263.894444 2.598599 BFGS: 93 17:10:53 -264.022616 1.659048 BFGS: 94 17:10:53 -264.126994 0.811895 BFGS: 95 17:10:53 -264.210800 0.784186 BFGS: 96 17:10:54 -264.278907 1.207931 BFGS: 97 17:10:54 -264.335417 1.620135 BFGS: 98 17:10:54 -264.385225 2.271804 BFGS: 99 17:10:54 -264.431621 2.854595 BFGS: 100 17:10:55 -264.477168 3.367007 BFGS: 101 17:10:55 -264.523446 3.821926 BFGS: 102 17:10:55 -264.571213 4.227796 BFGS: 103 17:10:56 -264.620629 4.595853 BFGS: 104 17:10:56 -264.671384 4.936213 BFGS: 105 17:10:57 -264.656642 4.348462 BFGS: 106 17:10:57 -264.775003 4.233214 BFGS: 107 17:10:58 -264.921410 3.918229 BFGS: 108 17:10:58 -265.127738 2.919688 BFGS: 109 17:10:58 -265.306499 1.827180 BFGS: 110 17:10:58 -265.325850 1.877981 BFGS: 111 17:10:58 -265.417558 0.867143 BFGS: 112 17:10:58 -265.516936 1.012722 BFGS: 113 17:10:58 -265.608954 1.169699 BFGS: 114 17:10:58 -265.701439 1.310120 BFGS: 115 17:10:58 -265.795793 1.426606 BFGS: 116 17:10:59 -265.891670 1.559910 BFGS: 117 17:10:59 -265.988207 1.678643 BFGS: 118 17:10:59 -266.085452 1.795935 BFGS: 119 17:11:00 -266.185195 1.890789 BFGS: 120 17:11:00 -266.287606 1.994454 BFGS: 121 17:11:00 -266.392943 2.107666 BFGS: 122 17:11:00 -266.502156 2.235575 BFGS: 123 17:11:00 -266.615897 2.342366 BFGS: 124 17:11:00 -266.734570 2.429050 BFGS: 125 17:11:01 -266.858360 2.496972 BFGS: 126 17:11:01 -266.987293 2.548053 BFGS: 127 17:11:01 -267.121550 2.584277 BFGS: 128 17:11:02 -267.261880 2.603515 BFGS: 129 17:11:02 -267.407160 2.615892 BFGS: 130 17:11:02 -267.557365 2.610920 BFGS: 131 17:11:03 -267.711958 2.604482 BFGS: 132 17:11:03 -267.870820 2.589156 BFGS: 133 17:11:03 -268.034236 2.572100 BFGS: 134 17:11:03 -268.202224 2.544303 BFGS: 135 17:11:04 -268.374691 2.516632 BFGS: 136 17:11:04 -268.551112 2.505376 BFGS: 137 17:11:04 -268.731917 2.493615 BFGS: 138 17:11:04 -268.918693 2.475405 BFGS: 139 17:11:05 -269.109422 2.463497 BFGS: 140 17:11:05 -269.304117 2.445692 BFGS: 141 17:11:05 -269.503101 2.430146 BFGS: 142 17:11:05 -269.706839 2.404794 BFGS: 143 17:11:05 -269.915318 2.398611 BFGS: 144 17:11:05 -270.128664 2.362737 BFGS: 145 17:11:05 -270.346629 2.352985 BFGS: 146 17:11:05 -270.569369 2.331128 BFGS: 147 17:11:05 -270.797898 2.314269 BFGS: 148 17:11:05 -271.031140 2.289325 BFGS: 149 17:11:05 -271.269436 2.271333 BFGS: 150 17:11:05 -271.513748 2.248135 BFGS: 151 17:11:05 -271.763418 2.221688 BFGS: 152 17:11:05 -272.018584 2.202057 BFGS: 153 17:11:05 -272.279753 2.172690 BFGS: 154 17:11:05 -272.547895 2.158185 BFGS: 155 17:11:05 -272.822769 2.139383 BFGS: 156 17:11:05 -273.104029 2.110578 BFGS: 157 17:11:06 -273.391695 2.097505 BFGS: 158 17:11:06 -273.685608 2.113731 BFGS: 159 17:11:06 -273.986794 2.159132 BFGS: 160 17:11:06 -274.295294 2.205694 BFGS: 161 17:11:07 -274.611299 2.242467 BFGS: 162 17:11:07 -274.934358 2.291494 BFGS: 163 17:11:07 -275.265639 2.340738 BFGS: 164 17:11:07 -275.605544 2.386816 BFGS: 165 17:11:08 -275.953969 2.430911 BFGS: 166 17:11:08 -276.310902 2.489883 BFGS: 167 17:11:08 -276.677544 2.535260 BFGS: 168 17:11:08 -277.053180 2.609744 BFGS: 169 17:11:09 -277.440637 2.652752 BFGS: 170 17:11:09 -277.836816 2.723717 BFGS: 171 17:11:09 -278.244257 2.769524 BFGS: 172 17:11:09 -278.660884 2.848313 BFGS: 173 17:11:09 -279.090030 2.900627 BFGS: 174 17:11:09 -279.529202 2.992553 BFGS: 175 17:11:09 -279.983377 3.029235 BFGS: 176 17:11:10 -280.445737 3.151604 BFGS: 177 17:11:10 -280.928199 3.135410 BFGS: 178 17:11:10 -281.354073 2.872190 BFGS: 179 17:11:10 -281.853242 2.918275 BFGS: 180 17:11:11 -282.366643 3.008247 BFGS: 181 17:11:11 -282.894388 3.100631 BFGS: 182 17:11:11 -283.437166 3.202097 BFGS: 183 17:11:11 -283.997239 3.300759 BFGS: 184 17:11:11 -284.573612 3.402508 BFGS: 185 17:11:12 -285.167351 3.527226 BFGS: 186 17:11:12 -285.779743 3.631782 BFGS: 187 17:11:12 -286.410119 3.743068 BFGS: 188 17:11:13 -287.059256 3.858324 BFGS: 189 17:11:13 -287.728291 3.987378 BFGS: 190 17:11:13 -288.413501 4.106238 BFGS: 191 17:11:13 -289.115013 4.231924 BFGS: 192 17:11:14 -289.833664 4.362134 BFGS: 193 17:11:14 -290.568283 4.494304 BFGS: 194 17:11:14 -291.319661 4.630043 BFGS: 195 17:11:14 -292.088176 4.769276 BFGS: 196 17:11:14 -292.874799 4.919745 BFGS: 197 17:11:14 -293.679796 5.074759 BFGS: 198 17:11:14 -294.502682 5.225443 BFGS: 199 17:11:14 -295.344672 5.385531 BFGS: 200 17:11:14 -296.206490 5.544510 BFGS: 201 17:11:14 -297.088331 5.707683 BFGS: 202 17:11:14 -297.990818 5.879567 BFGS: 203 17:11:14 -298.916242 6.053598 BFGS: 204 17:11:14 -299.862682 6.229642 BFGS: 205 17:11:15 -300.831827 6.418382 BFGS: 206 17:11:15 -301.823475 6.613206 BFGS: 207 17:11:15 -302.840859 6.821176 BFGS: 208 17:11:15 -303.883211 7.022086 BFGS: 209 17:11:15 -304.952881 7.230280 BFGS: 210 17:11:15 -306.057517 7.456694 BFGS: 211 17:11:15 -307.186002 7.692773 BFGS: 212 17:11:15 -308.339099 7.910999 BFGS: 213 17:11:16 -309.521279 8.137881 BFGS: 214 17:11:16 -310.734792 8.382830 BFGS: 215 17:11:16 -311.979353 8.626611 BFGS: 216 17:11:16 -313.256253 8.876661 BFGS: 217 17:11:17 -314.566336 9.132867 BFGS: 218 17:11:17 -315.910257 9.395705 BFGS: 219 17:11:17 -317.287384 9.668449 BFGS: 220 17:11:17 -318.699333 9.941913 BFGS: 221 17:11:18 -320.150607 10.242079 BFGS: 222 17:11:18 -321.637784 10.533520 BFGS: 223 17:11:18 -323.161816 10.831202 BFGS: 224 17:11:18 -324.725001 11.149754 BFGS: 225 17:11:19 -326.326656 11.476126 BFGS: 226 17:11:19 -327.972455 11.826490 BFGS: 227 17:11:19 -329.660483 12.166036 BFGS: 228 17:11:19 -331.392427 12.553803 BFGS: 229 17:11:20 -333.161418 12.897274 BFGS: 230 17:11:20 -334.981151 13.258313 BFGS: 231 17:11:20 -336.847917 13.627611 BFGS: 232 17:11:20 -338.764010 14.022602 BFGS: 233 17:11:20 -340.728178 14.413666 BFGS: 234 17:11:20 -342.747057 14.821710 BFGS: 235 17:11:21 -344.818621 15.229285 BFGS: 236 17:11:21 -346.946136 15.663315 BFGS: 237 17:11:21 -349.129236 16.090602 BFGS: 238 17:11:21 -351.370944 16.531190 BFGS: 239 17:11:21 -353.671650 16.982495 BFGS: 240 17:11:22 -356.033316 17.445344 BFGS: 241 17:11:22 -358.460112 17.928177 BFGS: 242 17:11:22 -360.950240 18.413791 BFGS: 243 17:11:22 -363.509009 18.910388 BFGS: 244 17:11:23 -366.138611 19.413728 BFGS: 245 17:11:23 -368.838887 19.927377 BFGS: 246 17:11:23 -371.609861 20.457330 BFGS: 247 17:11:23 -374.452214 20.991211 BFGS: 248 17:11:23 -377.373589 21.539339 BFGS: 249 17:11:24 -380.374252 22.112118 BFGS: 250 17:11:24 -383.452835 22.680705 BFGS: 251 17:11:24 -386.607836 23.251674 BFGS: 252 17:11:24 -389.847786 23.818240 BFGS: 253 17:11:25 -393.171326 24.401255 BFGS: 254 17:11:25 -396.574028 24.967529 BFGS: 255 17:11:25 -400.065042 25.551352 BFGS: 256 17:11:25 -403.639399 26.119098 BFGS: 257 17:11:26 -407.298833 26.687444 BFGS: 258 17:11:26 -411.041571 27.235247 BFGS: 259 17:11:26 -414.872059 27.789441 BFGS: 260 17:11:27 -418.791128 28.309670 BFGS: 261 17:11:27 -422.798393 28.814310 BFGS: 262 17:11:27 -426.897337 29.330621 BFGS: 263 17:11:27 -431.071710 29.776732 BFGS: 264 17:11:28 -435.343549 30.237516 BFGS: 265 17:11:28 -439.699533 30.621362 BFGS: 266 17:11:28 -444.165036 30.973850 BFGS: 267 17:11:28 -448.757663 31.280036 BFGS: 268 17:11:29 -453.476945 31.539963 BFGS: 269 17:11:29 -458.343687 31.770600 BFGS: 270 17:11:29 -463.317049 31.933790 BFGS: 271 17:11:30 -468.235438 32.077432 BFGS: 272 17:11:30 -473.118334 32.152696 BFGS: 273 17:11:30 -477.899121 32.213374 BFGS: 274 17:11:31 -482.600601 32.289188 BFGS: 275 17:11:31 -487.247285 32.300840 BFGS: 276 17:11:31 -491.823633 32.306289 BFGS: 277 17:11:32 -496.356734 32.306462 BFGS: 278 17:11:32 -500.884368 32.304191 BFGS: 279 17:11:32 -505.435618 32.305060 BFGS: 280 17:11:32 -510.034301 32.312980 BFGS: 281 17:11:32 -514.701117 32.827836 BFGS: 282 17:11:33 -519.452383 33.485077 BFGS: 283 17:11:33 -524.288153 34.147327 BFGS: 284 17:11:33 -529.218013 34.832820 BFGS: 285 17:11:33 -534.257554 35.518675 BFGS: 286 17:11:34 -539.395630 36.241658 BFGS: 287 17:11:34 -544.653997 36.960589 BFGS: 288 17:11:34 -550.011782 37.694262 BFGS: 289 17:11:35 -555.453996 38.464189 BFGS: 290 17:11:35 -560.976439 39.200693 BFGS: 291 17:11:35 -566.560563 39.958456 BFGS: 292 17:11:36 -572.182294 40.703990 BFGS: 293 17:11:36 -577.826057 41.477261 BFGS: 294 17:11:36 -583.425851 42.242353 BFGS: 295 17:11:36 -588.976260 42.966294 BFGS: 296 17:11:37 -594.403034 43.657764 BFGS: 297 17:11:37 -599.678459 44.309949 BFGS: 298 17:11:37 -604.765441 44.908089 BFGS: 299 17:11:38 -609.611825 45.487668 BFGS: 300 17:11:38 -614.240726 45.975085 BFGS: 301 17:11:38 -618.787150 46.394933 BFGS: 302 17:11:38 -623.795861 46.655251 BFGS: 303 17:11:39 -628.931885 46.804243 BFGS: 304 17:11:39 -634.450549 46.702850 BFGS: 305 17:11:39 -640.468624 46.334269 BFGS: 306 17:11:40 -646.070467 45.920651 BFGS: 307 17:11:40 -651.797208 45.358892 BFGS: 308 17:11:40 -657.590555 44.742232 BFGS: 309 17:11:40 -662.894553 44.000311 BFGS: 310 17:11:41 -668.115277 43.327657 BFGS: 311 17:11:41 -672.541018 42.534029 BFGS: 312 17:11:41 -676.766605 41.861760 BFGS: 313 17:11:41 -680.628511 41.138847 BFGS: 314 17:11:42 -684.244685 40.423827 BFGS: 315 17:11:42 -687.735732 39.667374 BFGS: 316 17:11:42 -691.141766 38.831795 BFGS: 317 17:11:42 -694.561837 37.903939 BFGS: 318 17:11:43 -698.012160 36.863733 BFGS: 319 17:11:43 -701.539745 35.657904 BFGS: 320 17:11:43 -705.129392 34.300810 BFGS: 321 17:11:43 -708.787516 32.790601 BFGS: 322 17:11:44 -712.475610 31.153984 BFGS: 323 17:11:44 -716.156027 29.374321 BFGS: 324 17:11:44 -719.793161 27.513647 BFGS: 325 17:11:45 -723.365343 25.548512 BFGS: 326 17:11:45 -726.868111 23.565487 BFGS: 327 17:11:45 -730.268405 21.400752 BFGS: 328 17:11:45 -733.605953 19.137467 BFGS: 329 17:11:45 -736.880297 16.754483 BFGS: 330 17:11:46 -740.085304 15.864257 BFGS: 331 17:11:46 -743.222215 15.724351 BFGS: 332 17:11:46 -746.297052 15.657547 BFGS: 333 17:11:46 -749.301940 15.644133 BFGS: 334 17:11:46 -752.228870 15.977350 BFGS: 335 17:11:47 -755.060873 16.284771 BFGS: 336 17:11:47 -757.744313 16.324032 BFGS: 337 17:11:47 -760.290174 16.272424 BFGS: 338 17:11:47 -762.644019 15.845240 BFGS: 339 17:11:48 -764.726620 16.350700 BFGS: 340 17:11:48 -766.533547 20.571301 BFGS: 341 17:11:48 -768.148384 23.819860 BFGS: 342 17:11:48 -769.659034 27.325932 BFGS: 343 17:11:49 -771.188468 29.816227 BFGS: 344 17:11:49 -772.797444 31.775257 BFGS: 345 17:11:49 -774.466275 33.209201 BFGS: 346 17:11:49 -776.189167 34.295566 BFGS: 347 17:11:49 -777.931250 35.095051 BFGS: 348 17:11:50 -779.658500 35.680818 BFGS: 349 17:11:50 -781.362220 36.037030 BFGS: 350 17:11:50 -783.013951 36.213005 BFGS: 351 17:11:51 -784.599782 36.182453 BFGS: 352 17:11:51 -786.114369 35.986931 BFGS: 353 17:11:51 -787.623099 35.620276 BFGS: 354 17:11:51 -789.115930 35.093802 BFGS: 355 17:11:52 -790.581618 34.495263 BFGS: 356 17:11:52 -792.035966 33.813660 BFGS: 357 17:11:52 -793.467840 33.068651 BFGS: 358 17:11:53 -794.874368 32.283269 BFGS: 359 17:11:53 -796.267331 31.439655 BFGS: 360 17:11:53 -797.645460 30.567374 BFGS: 361 17:11:54 -798.980703 29.675766 BFGS: 362 17:11:54 -800.312234 28.778147 BFGS: 363 17:11:54 -801.619749 27.828033 BFGS: 364 17:11:54 -802.914156 26.900991 BFGS: 365 17:11:54 -804.191585 25.939152 BFGS: 366 17:11:55 -805.441839 25.016276 BFGS: 367 17:11:55 -806.669871 24.886086 BFGS: 368 17:11:55 -807.878862 25.837155 BFGS: 369 17:11:55 -809.069821 26.723506 BFGS: 370 17:11:56 -810.250796 27.552253 BFGS: 371 17:11:56 -811.418557 28.386065 BFGS: 372 17:11:56 -812.557226 29.099497 BFGS: 373 17:11:56 -813.710061 29.854494 BFGS: 374 17:11:56 -814.860855 30.560442 BFGS: 375 17:11:56 -816.016347 31.235797 BFGS: 376 17:11:56 -817.182370 31.809402 BFGS: 377 17:11:57 -818.388414 32.424896 BFGS: 378 17:11:57 -819.632040 32.934768 BFGS: 379 17:11:57 -820.939282 33.473780 BFGS: 380 17:11:57 -822.318474 33.894971 BFGS: 381 17:11:58 -823.801654 34.315154 BFGS: 382 17:11:58 -825.407241 34.536752 BFGS: 383 17:11:58 -827.199510 34.781059 BFGS: 384 17:11:58 -829.082743 34.807692 BFGS: 385 17:11:59 -831.037802 34.811636 BFGS: 386 17:11:59 -833.023048 34.522800 BFGS: 387 17:11:59 -835.079096 34.191305 BFGS: 388 17:11:59 -837.161559 33.662369 BFGS: 389 17:11:59 -839.297741 33.100349 BFGS: 390 17:12:00 -841.441531 32.287466 BFGS: 391 17:12:00 -843.614462 31.361517 BFGS: 392 17:12:00 -845.768784 30.324461 BFGS: 393 17:12:00 -847.909161 29.046200 BFGS: 394 17:12:01 -850.001214 27.499662 BFGS: 395 17:12:01 -852.057387 25.672416 BFGS: 396 17:12:01 -854.066385 23.471590 BFGS: 397 17:12:01 -856.062162 20.913756 BFGS: 398 17:12:02 -858.033666 17.957312 BFGS: 399 17:12:02 -859.806315 16.068775 BFGS: 400 17:12:02 -861.476211 17.517436 BFGS: 401 17:12:02 -863.082581 19.092954 BFGS: 402 17:12:03 -864.714477 20.783533 BFGS: 403 17:12:03 -866.416914 22.538842 BFGS: 404 17:12:03 -868.284310 24.357832 BFGS: 405 17:12:03 -870.137115 25.957804 BFGS: 406 17:12:04 -871.818277 27.163428 BFGS: 407 17:12:04 -873.414986 28.053154 BFGS: 408 17:12:04 -874.987721 28.684715 BFGS: 409 17:12:04 -876.549486 29.094414 BFGS: 410 17:12:05 -878.193557 29.404795 BFGS: 411 17:12:05 -879.790721 29.420304 BFGS: 412 17:12:05 -881.554754 29.567148 BFGS: 413 17:12:05 -883.289609 29.494900 BFGS: 414 17:12:06 -885.037501 29.213814 BFGS: 415 17:12:06 -886.780767 28.708587 BFGS: 416 17:12:06 -888.519327 28.083488 BFGS: 417 17:12:06 -890.235723 27.382811 BFGS: 418 17:12:07 -891.911856 26.602210 BFGS: 419 17:12:07 -893.550010 25.765838 BFGS: 420 17:12:07 -895.149586 25.503298 BFGS: 421 17:12:07 -896.713984 25.423109 BFGS: 422 17:12:08 -898.247138 25.226644 BFGS: 423 17:12:08 -899.753365 24.918777 BFGS: 424 17:12:08 -901.236446 24.502244 BFGS: 425 17:12:09 -902.700682 23.990583 BFGS: 426 17:12:09 -904.148229 23.368342 BFGS: 427 17:12:09 -905.582754 22.657567 BFGS: 428 17:12:09 -907.006079 21.835580 BFGS: 429 17:12:10 -908.419304 20.966339 BFGS: 430 17:12:10 -909.814245 20.028009 BFGS: 431 17:12:10 -911.202135 19.031305 BFGS: 432 17:12:10 -912.579279 18.028225 BFGS: 433 17:12:11 -913.944213 17.045370 BFGS: 434 17:12:11 -915.298181 16.092867 BFGS: 435 17:12:11 -916.633022 15.242455 BFGS: 436 17:12:11 -917.956673 14.452266 BFGS: 437 17:12:12 -919.267124 13.782183 BFGS: 438 17:12:12 -920.562035 13.255073 BFGS: 439 17:12:12 -921.836498 12.874558 BFGS: 440 17:12:12 -923.082951 12.609368 BFGS: 441 17:12:12 -924.289663 12.378189 BFGS: 442 17:12:13 -925.443043 12.043431 BFGS: 443 17:12:13 -926.524998 11.457938 BFGS: 444 17:12:13 -927.513892 10.531828 BFGS: 445 17:12:13 -928.384571 9.273355 BFGS: 446 17:12:14 -929.123229 8.202225 BFGS: 447 17:12:14 -929.725499 8.269280 BFGS: 448 17:12:14 -930.202167 8.372775 BFGS: 449 17:12:14 -930.575658 8.482719 BFGS: 450 17:12:15 -930.874455 8.558678 BFGS: 451 17:12:15 -931.129482 8.582598 BFGS: 452 17:12:15 -931.372502 8.477035 BFGS: 453 17:12:15 -931.630915 8.512405 BFGS: 454 17:12:16 -931.927245 9.319601 BFGS: 455 17:12:16 -932.260212 9.796406 BFGS: 456 17:12:16 -932.651418 9.951431 BFGS: 457 17:12:16 -933.088533 9.689808 BFGS: 458 17:12:17 -933.550878 9.062345 BFGS: 459 17:12:17 -934.005174 8.057774 BFGS: 460 17:12:17 -934.439097 6.678266 BFGS: 461 17:12:18 -934.814149 4.890456 BFGS: 462 17:12:18 -935.090963 2.807167 BFGS: 463 17:12:18 -935.209086 2.646751 BFGS: 464 17:12:18 -935.231192 2.882098 BFGS: 465 17:12:19 -935.266914 4.129073 BFGS: 466 17:12:19 -935.302214 3.896286 BFGS: 467 17:12:19 -935.356479 3.120965 BFGS: 468 17:12:20 -935.434224 2.909989 BFGS: 469 17:12:20 -935.478276 2.827142 BFGS: 470 17:12:20 -935.534117 3.332894 BFGS: 471 17:12:20 -935.586463 3.884430 BFGS: 472 17:12:21 -935.651094 4.062177 BFGS: 473 17:12:21 -935.728814 4.851856 BFGS: 474 17:12:21 -935.816311 3.427445 BFGS: 475 17:12:22 -935.867871 1.481319 BFGS: 476 17:12:22 -935.890980 1.475252 BFGS: 477 17:12:22 -935.907977 1.271505 BFGS: 478 17:12:22 -935.918700 0.837690 BFGS: 479 17:12:23 -935.921607 0.426238 BFGS: 480 17:12:23 -935.922723 0.321357 BFGS: 481 17:12:23 -935.923719 0.378107 BFGS: 482 17:12:24 -935.926215 0.462276 BFGS: 483 17:12:24 -935.929465 0.411381 BFGS: 484 17:12:24 -935.932090 0.179898 BFGS: 485 17:12:24 -935.933057 0.128067 BFGS: 486 17:12:25 -935.933390 0.166205 BFGS: 487 17:12:25 -935.933606 0.166589 BFGS: 488 17:12:25 -935.933829 0.105903 BFGS: 489 17:12:26 -935.933944 0.028886 BFGS: 490 17:12:26 -935.933976 0.028874 BFGS: 491 17:12:26 -935.933990 0.028835 BFGS: 492 17:12:26 -935.933997 0.045583 BFGS: 493 17:12:26 -935.933999 0.045931 BFGS: 494 17:12:27 -935.934022 0.055367 BFGS: 495 17:12:27 -935.934055 0.061875 BFGS: 496 17:12:27 -935.934161 0.074650 BFGS: 497 17:12:28 -935.934403 0.091723 BFGS: 498 17:12:28 -935.935071 0.149380 BFGS: 499 17:12:28 -935.937284 0.270901 BFGS: 500 17:12:28 -935.950427 0.675987 BFGS: 501 17:12:29 -935.510142 3.079139 BFGS: 502 17:12:29 -935.967743 0.507798 BFGS: 503 17:12:29 -935.978135 0.414744 BFGS: 504 17:12:29 -936.059130 1.081882 BFGS: 505 17:12:30 -936.135419 2.098566 BFGS: 506 17:12:30 -936.205645 3.065760 BFGS: 507 17:12:30 -936.278392 4.044717 BFGS: 508 17:12:30 -936.375740 5.008748 BFGS: 509 17:12:31 -936.519255 5.947142 BFGS: 510 17:12:31 -936.708162 6.881910 BFGS: 511 17:12:31 -936.962239 7.956926 BFGS: 512 17:12:31 -937.300907 9.394342 BFGS: 513 17:12:32 -937.813817 11.127241 BFGS: 514 17:12:32 -938.347318 12.390931 BFGS: 515 17:12:32 -939.244061 14.777517 BFGS: 516 17:12:33 -940.304059 16.472980 BFGS: 517 17:12:33 -941.568374 18.230462 BFGS: 518 17:12:33 -942.960262 19.713525 BFGS: 519 17:12:34 -944.554362 20.799580 BFGS: 520 17:12:34 -946.220673 21.563903 BFGS: 521 17:12:34 -948.295901 21.277784 BFGS: 522 17:12:34 -950.131272 21.142196 BFGS: 523 17:12:35 -952.744742 19.978837 BFGS: 524 17:12:35 -955.273540 20.236438 BFGS: 525 17:12:35 -958.486695 21.474600 BFGS: 526 17:12:36 -961.249251 19.454243 BFGS: 527 17:12:36 -964.082260 15.604202 BFGS: 528 17:12:36 -967.089710 10.641254 BFGS: 529 17:12:37 -968.657294 8.573943 BFGS: 530 17:12:37 -969.951530 5.998308 BFGS: 531 17:12:37 -970.653177 2.700883 BFGS: 532 17:12:38 -970.839197 0.741142 BFGS: 533 17:12:38 -970.844434 0.336624 BFGS: 534 17:12:38 -970.847672 0.096983 BFGS: 535 17:12:38 -970.847782 0.031980 BFGS: 536 17:12:38 -970.847795 0.004715 BFGS: 537 17:12:39 -970.847795 0.002378 BFGS: 538 17:12:39 -970.847795 0.001489 BFGS: 539 17:12:40 -970.847795 0.000457 BFGS: 540 17:12:40 -970.847795 0.000176 BFGS: 541 17:12:40 -970.847795 0.000022 BFGS: 542 17:12:40 -970.847795 0.000003 BFGS: 543 17:12:41 -970.847795 0.000000 BFGS: 544 17:12:41 -970.847795 0.000000 BFGS: 545 17:12:41 -970.847795 0.000000 BFGS: 546 17:12:41 -970.847795 0.000000 Minimization converged after 546 steps. Maximum force component: 4.0029554964971434e-09 eV/Angstrom Maximum stress component: 9.761770610848918e-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'] basis = [[0.0727547 0.125 0.88468336] [0.4272453 0.875 0.38468336] [0.9272453 0.625 0.61531664] [0.5727547 0.375 0.11531664] [0.9272453 0.875 0.11531664] [0.5727547 0.125 0.61531664] [0.0727547 0.375 0.38468336] [0.4272453 0.625 0.88468336] [0.0727547 0.625 0.88468336] [0.4272453 0.375 0.38468336] [0.9272453 0.125 0.61531664] [0.5727547 0.875 0.11531664] [0.9272453 0.375 0.11531664] [0.5727547 0.625 0.61531664] [0.0727547 0.875 0.38468336] [0.4272453 0.125 0.88468336] [0.75 0.375 0.84477319] [0.75 0.625 0.34477319] [0.25 0.875 0.65522681] [0.25 0.125 0.15522681] [0.25 0.625 0.15522681] [0.25 0.375 0.65522681] [0.75 0.125 0.34477319] [0.75 0.875 0.84477319]] cellpar = Cell([[3.4953066415618697, 4.35602578281354e-34, 0.0], [2.719065065158763e-34, 2.5344581779692743, 0.0], [0.0, 0.0, 4.211135612975125]]) forces = [[-9.00360340e-11 2.08171885e-09 2.38107116e-09] [ 9.00360340e-11 -2.08171885e-09 2.38107116e-09] [ 9.00360340e-11 2.08171885e-09 -2.38107116e-09] [-9.00360340e-11 -2.08171885e-09 -2.38107116e-09] [ 9.00360340e-11 -2.08171885e-09 -2.38107116e-09] [-9.00360340e-11 2.08171885e-09 -2.38107116e-09] [-9.00360340e-11 -2.08171885e-09 2.38107116e-09] [ 9.00360340e-11 2.08171885e-09 2.38107116e-09] [-1.65739747e-11 -5.55610267e-10 4.00295550e-09] [ 1.65739747e-11 5.55610267e-10 4.00295550e-09] [ 1.65739747e-11 -5.55610267e-10 -4.00295550e-09] [-1.65739747e-11 5.55610267e-10 -4.00295550e-09] [ 1.65739747e-11 5.55610267e-10 -4.00295550e-09] [-1.65739747e-11 -5.55610267e-10 -4.00295550e-09] [-1.65739747e-11 5.55610267e-10 4.00295550e-09] [ 1.65739747e-11 -5.55610267e-10 4.00295550e-09] [ 1.17602115e-09 -1.85605498e-10 1.74809700e-09] [-1.17602115e-09 1.85605498e-10 1.74809700e-09] [-1.17602115e-09 -1.85605498e-10 -1.74809700e-09] [ 1.17602115e-09 1.85605498e-10 -1.74809700e-09] [-1.17602115e-09 1.85605498e-10 -1.74809700e-09] [ 1.17602115e-09 -1.85605498e-10 -1.74809700e-09] [ 1.17602115e-09 1.85605498e-10 1.74809700e-09] [-1.17602115e-09 -1.85605498e-10 1.74809700e-09]] stress = [ 3.55485616e-10 9.76177061e-10 -2.41148792e-11 0.00000000e+00 0.00000000e+00 2.84957440e-30] energy per atom = -40.45199146624391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_oC12_63_cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.