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 17:02:03 -88.680480 10.2446 BFGS: 1 17:02:03 -88.905684 6.8842 BFGS: 2 17:02:03 -90.987376 2.6916 BFGS: 3 17:02:03 -90.407235 10.1036 BFGS: 4 17:02:03 -91.143656 8.2668 BFGS: 5 17:02:03 -91.907127 3.0211 BFGS: 6 17:02:03 -92.901245 1.8010 BFGS: 7 17:02:03 -94.383307 1.9091 BFGS: 8 17:02:04 -96.287113 2.7710 BFGS: 9 17:02:04 -98.856310 3.2785 BFGS: 10 17:02:04 -102.265432 4.7141 BFGS: 11 17:02:04 -106.747116 6.7309 BFGS: 12 17:02:04 -112.578465 9.4312 BFGS: 13 17:02:04 -119.639815 11.7680 BFGS: 14 17:02:04 -127.260540 11.9006 BFGS: 15 17:02:04 -132.404723 6.2912 BFGS: 16 17:02:05 -133.774642 5.2897 BFGS: 17 17:02:05 -135.864297 7.3398 BFGS: 18 17:02:05 -138.992590 5.7854 BFGS: 19 17:02:05 -140.515492 8.5799 BFGS: 20 17:02:05 -144.955748 8.5754 BFGS: 21 17:02:05 -149.897709 10.0624 BFGS: 22 17:02:05 -155.710890 10.8588 BFGS: 23 17:02:05 -161.751934 7.3776 BFGS: 24 17:02:05 -167.212145 9.7117 BFGS: 25 17:02:05 -172.076830 17.4284 BFGS: 26 17:02:05 -176.195943 31.1536 BFGS: 27 17:02:06 -182.335541 12.7016 BFGS: 28 17:02:06 -185.987358 17.3804 BFGS: 29 17:02:06 -189.479604 17.7979 BFGS: 30 17:02:06 -191.136834 8.1095 BFGS: 31 17:02:06 -192.742506 6.6743 BFGS: 32 17:02:06 -193.063132 2.5285 BFGS: 33 17:02:06 -193.214651 1.1103 BFGS: 34 17:02:06 -193.405117 1.4604 BFGS: 35 17:02:07 -193.816281 3.1271 BFGS: 36 17:02:07 -194.133105 4.8786 BFGS: 37 17:02:07 -194.500227 6.4833 BFGS: 38 17:02:07 -195.175474 8.1876 BFGS: 39 17:02:07 -196.067060 9.5543 BFGS: 40 17:02:07 -197.090090 10.9110 BFGS: 41 17:02:07 -198.211641 12.3373 BFGS: 42 17:02:07 -199.403702 13.8880 BFGS: 43 17:02:07 -200.656133 15.5454 BFGS: 44 17:02:08 -201.952027 17.2853 BFGS: 45 17:02:08 -203.282233 19.0863 BFGS: 46 17:02:08 -204.635525 20.8904 BFGS: 47 17:02:08 -206.131497 22.5605 BFGS: 48 17:02:08 -207.879911 24.0342 BFGS: 49 17:02:08 -209.969104 25.2377 BFGS: 50 17:02:08 -212.324819 25.9848 BFGS: 51 17:02:08 -214.572793 26.1268 BFGS: 52 17:02:08 -216.555757 25.4068 BFGS: 53 17:02:08 -218.327535 23.9264 BFGS: 54 17:02:08 -220.340295 22.1299 BFGS: 55 17:02:09 -222.856980 21.6756 BFGS: 56 17:02:09 -225.768522 20.6299 BFGS: 57 17:02:09 -228.778572 18.8655 BFGS: 58 17:02:09 -231.610143 16.5062 BFGS: 59 17:02:09 -234.253354 13.6127 BFGS: 60 17:02:09 -236.630482 11.0062 BFGS: 61 17:02:09 -238.567824 14.4943 BFGS: 62 17:02:09 -239.929753 16.0604 BFGS: 63 17:02:10 -241.081057 11.9046 BFGS: 64 17:02:10 -242.129890 6.4188 BFGS: 65 17:02:10 -242.496023 3.8973 BFGS: 66 17:02:10 -242.954238 0.9447 BFGS: 67 17:02:10 -243.436937 3.3636 BFGS: 68 17:02:10 -244.111798 5.2848 BFGS: 69 17:02:10 -245.317041 8.2464 BFGS: 70 17:02:10 -247.016572 10.6700 BFGS: 71 17:02:10 -249.458472 13.6123 BFGS: 72 17:02:11 -251.927694 15.4044 BFGS: 73 17:02:11 -254.249010 16.5187 BFGS: 74 17:02:11 -255.672365 15.9676 BFGS: 75 17:02:11 -256.675077 15.9596 BFGS: 76 17:02:11 -257.235421 16.0770 BFGS: 77 17:02:11 -257.846939 16.1639 BFGS: 78 17:02:11 -258.392167 15.6433 BFGS: 79 17:02:11 -259.000001 15.0062 BFGS: 80 17:02:12 -259.606812 14.2044 BFGS: 81 17:02:12 -260.195720 13.3461 BFGS: 82 17:02:12 -260.742879 12.4277 BFGS: 83 17:02:12 -261.244113 11.4855 BFGS: 84 17:02:12 -261.697554 10.5175 BFGS: 85 17:02:12 -262.105716 9.5399 BFGS: 86 17:02:12 -262.471465 8.5506 BFGS: 87 17:02:12 -262.797117 7.5528 BFGS: 88 17:02:13 -263.084840 6.5505 BFGS: 89 17:02:13 -263.336845 5.5461 BFGS: 90 17:02:13 -263.553806 4.5479 BFGS: 91 17:02:13 -263.739104 3.5667 BFGS: 92 17:02:13 -263.894444 2.5986 BFGS: 93 17:02:13 -264.022616 1.6590 BFGS: 94 17:02:13 -264.126994 0.8119 BFGS: 95 17:02:13 -264.210800 0.7842 BFGS: 96 17:02:14 -264.278907 1.2079 BFGS: 97 17:02:14 -264.335417 1.6201 BFGS: 98 17:02:14 -264.385225 2.2718 BFGS: 99 17:02:14 -264.431621 2.8546 BFGS: 100 17:02:14 -264.477168 3.3670 BFGS: 101 17:02:14 -264.523446 3.8219 BFGS: 102 17:02:14 -264.571213 4.2278 BFGS: 103 17:02:15 -264.620629 4.5959 BFGS: 104 17:02:15 -264.671384 4.9362 BFGS: 105 17:02:15 -264.656651 4.3484 BFGS: 106 17:02:15 -264.775011 4.2332 BFGS: 107 17:02:15 -264.921418 3.9182 BFGS: 108 17:02:15 -265.127732 2.9197 BFGS: 109 17:02:15 -265.306702 1.8250 BFGS: 110 17:02:15 -265.326345 1.8738 BFGS: 111 17:02:16 -265.418233 0.8632 BFGS: 112 17:02:16 -265.517901 1.0015 BFGS: 113 17:02:16 -265.610213 1.1555 BFGS: 114 17:02:16 -265.702931 1.2946 BFGS: 115 17:02:16 -265.797480 1.4105 BFGS: 116 17:02:16 -265.893543 1.5433 BFGS: 117 17:02:16 -265.990250 1.6616 BFGS: 118 17:02:17 -266.087680 1.7787 BFGS: 119 17:02:17 -266.187579 1.8736 BFGS: 120 17:02:17 -266.290117 1.9774 BFGS: 121 17:02:17 -266.395571 2.1176 BFGS: 122 17:02:17 -266.504893 2.2462 BFGS: 123 17:02:17 -266.618738 2.3536 BFGS: 124 17:02:18 -266.737517 2.4408 BFGS: 125 17:02:18 -266.861416 2.5091 BFGS: 126 17:02:18 -266.990467 2.5604 BFGS: 127 17:02:18 -267.124861 2.5969 BFGS: 128 17:02:18 -267.265327 2.6162 BFGS: 129 17:02:18 -267.410733 2.6286 BFGS: 130 17:02:18 -267.561095 2.6236 BFGS: 131 17:02:19 -267.715854 2.6171 BFGS: 132 17:02:19 -267.874891 2.6017 BFGS: 133 17:02:19 -268.038521 2.5845 BFGS: 134 17:02:19 -268.206698 2.5565 BFGS: 135 17:02:19 -268.379370 2.5228 BFGS: 136 17:02:19 -268.556002 2.4921 BFGS: 137 17:02:19 -268.737099 2.4806 BFGS: 138 17:02:19 -268.924104 2.4626 BFGS: 139 17:02:20 -269.115070 2.4509 BFGS: 140 17:02:20 -269.310009 2.4333 BFGS: 141 17:02:20 -269.509284 2.4180 BFGS: 142 17:02:20 -269.713270 2.3928 BFGS: 143 17:02:20 -269.922063 2.3868 BFGS: 144 17:02:21 -270.135685 2.3511 BFGS: 145 17:02:21 -270.353937 2.3416 BFGS: 146 17:02:21 -270.577016 2.3198 BFGS: 147 17:02:21 -270.805852 2.3032 BFGS: 148 17:02:21 -271.039407 2.2783 BFGS: 149 17:02:21 -271.278050 2.2606 BFGS: 150 17:02:21 -271.522707 2.2375 BFGS: 151 17:02:21 -271.772721 2.2113 BFGS: 152 17:02:22 -272.028254 2.1917 BFGS: 153 17:02:22 -272.289799 2.1626 BFGS: 154 17:02:22 -272.558331 2.1483 BFGS: 155 17:02:22 -272.834001 2.1232 BFGS: 156 17:02:22 -273.115773 2.1055 BFGS: 157 17:02:22 -273.403708 2.0830 BFGS: 158 17:02:22 -273.698168 2.1163 BFGS: 159 17:02:22 -273.999776 2.1653 BFGS: 160 17:02:23 -274.308836 2.2088 BFGS: 161 17:02:23 -274.625230 2.2484 BFGS: 162 17:02:23 -274.948872 2.2948 BFGS: 163 17:02:23 -275.280582 2.3466 BFGS: 164 17:02:23 -275.621093 2.3904 BFGS: 165 17:02:23 -275.969987 2.4369 BFGS: 166 17:02:23 -276.327614 2.4935 BFGS: 167 17:02:23 -276.694758 2.5414 BFGS: 168 17:02:23 -277.071169 2.6133 BFGS: 169 17:02:24 -277.459140 2.6595 BFGS: 170 17:02:24 -277.856138 2.7268 BFGS: 171 17:02:24 -278.264063 2.7774 BFGS: 172 17:02:24 -278.681668 2.8501 BFGS: 173 17:02:24 -279.111169 2.9110 BFGS: 174 17:02:24 -279.551639 2.9911 BFGS: 175 17:02:24 -280.005718 3.0460 BFGS: 176 17:02:24 -280.470419 3.1357 BFGS: 177 17:02:24 -280.950085 3.2014 BFGS: 178 17:02:24 -281.441960 3.3149 BFGS: 179 17:02:24 -281.952023 3.3661 BFGS: 180 17:02:24 -282.471414 3.5107 BFGS: 181 17:02:24 -283.009712 3.4481 BFGS: 182 17:02:24 -283.493572 3.1501 BFGS: 183 17:02:25 -284.063441 3.2851 BFGS: 184 17:02:25 -284.647161 3.3847 BFGS: 185 17:02:25 -285.248746 3.5128 BFGS: 186 17:02:25 -285.868732 3.6203 BFGS: 187 17:02:25 -286.506855 3.7346 BFGS: 188 17:02:25 -287.162539 3.8625 BFGS: 189 17:02:25 -287.832237 3.9800 BFGS: 190 17:02:25 -288.517711 4.1038 BFGS: 191 17:02:25 -289.218849 4.2314 BFGS: 192 17:02:25 -289.937108 4.3635 BFGS: 193 17:02:25 -290.671379 4.4973 BFGS: 194 17:02:25 -291.422493 4.6349 BFGS: 195 17:02:25 -292.190800 4.7759 BFGS: 196 17:02:25 -292.977382 4.9281 BFGS: 197 17:02:25 -293.782387 5.0848 BFGS: 198 17:02:25 -294.605296 5.2372 BFGS: 199 17:02:25 -295.447513 5.3990 BFGS: 200 17:02:25 -296.309579 5.5598 BFGS: 201 17:02:25 -297.191746 5.7246 BFGS: 202 17:02:25 -298.094716 5.8981 BFGS: 203 17:02:25 -299.020657 6.0740 BFGS: 204 17:02:25 -299.967714 6.2514 BFGS: 205 17:02:25 -300.937792 6.4419 BFGS: 206 17:02:26 -301.930666 6.6525 BFGS: 207 17:02:26 -302.948206 6.8494 BFGS: 208 17:02:26 -303.991408 7.0507 BFGS: 209 17:02:26 -305.062004 7.2604 BFGS: 210 17:02:26 -306.167830 7.5116 BFGS: 211 17:02:26 -307.294726 7.7228 BFGS: 212 17:02:26 -308.450599 7.9458 BFGS: 213 17:02:26 -309.634616 8.1739 BFGS: 214 17:02:26 -310.850354 8.4206 BFGS: 215 17:02:26 -312.097138 8.6650 BFGS: 216 17:02:26 -313.375565 8.9155 BFGS: 217 17:02:26 -314.688811 9.1758 BFGS: 218 17:02:26 -316.035203 9.4395 BFGS: 219 17:02:26 -317.415354 9.7141 BFGS: 220 17:02:26 -318.830580 9.9891 BFGS: 221 17:02:26 -320.285323 10.2914 BFGS: 222 17:02:26 -321.775777 10.5842 BFGS: 223 17:02:26 -323.303452 10.8836 BFGS: 224 17:02:26 -324.870555 11.2039 BFGS: 225 17:02:26 -326.476539 11.5439 BFGS: 226 17:02:26 -328.124713 11.8830 BFGS: 227 17:02:26 -329.818057 12.2733 BFGS: 228 17:02:27 -331.545431 12.6074 BFGS: 229 17:02:27 -333.322712 12.9585 BFGS: 230 17:02:27 -335.148388 13.3217 BFGS: 231 17:02:27 -337.021261 13.6933 BFGS: 232 17:02:27 -338.943504 14.0904 BFGS: 233 17:02:27 -340.913858 14.4832 BFGS: 234 17:02:27 -342.939166 14.8931 BFGS: 235 17:02:27 -345.017343 15.3025 BFGS: 236 17:02:27 -347.151491 15.7383 BFGS: 237 17:02:27 -349.341487 16.1672 BFGS: 238 17:02:27 -351.590270 16.6095 BFGS: 239 17:02:27 -353.898286 17.0624 BFGS: 240 17:02:27 -356.267588 17.5269 BFGS: 241 17:02:27 -358.702254 18.0114 BFGS: 242 17:02:27 -361.200561 18.4986 BFGS: 243 17:02:27 -363.767670 18.9968 BFGS: 244 17:02:27 -366.405733 19.5014 BFGS: 245 17:02:27 -369.114799 20.0164 BFGS: 246 17:02:27 -371.894697 20.5477 BFGS: 247 17:02:27 -374.746132 21.0828 BFGS: 248 17:02:28 -377.676788 21.6383 BFGS: 249 17:02:28 -380.686747 22.2189 BFGS: 250 17:02:28 -383.772782 22.7762 BFGS: 251 17:02:28 -386.937747 23.3476 BFGS: 252 17:02:28 -390.187889 23.9150 BFGS: 253 17:02:28 -393.521562 24.4987 BFGS: 254 17:02:28 -396.934546 25.0654 BFGS: 255 17:02:28 -400.435695 25.6498 BFGS: 256 17:02:28 -404.019987 26.2179 BFGS: 257 17:02:28 -407.688999 26.7865 BFGS: 258 17:02:28 -411.440880 27.3342 BFGS: 259 17:02:28 -415.280591 27.8884 BFGS: 260 17:02:28 -419.208077 28.4082 BFGS: 261 17:02:28 -423.223156 28.9412 BFGS: 262 17:02:28 -427.317788 29.4238 BFGS: 263 17:02:29 -431.502906 29.8995 BFGS: 264 17:02:29 -435.768106 30.3264 BFGS: 265 17:02:29 -440.135144 30.7146 BFGS: 266 17:02:29 -444.604063 31.0652 BFGS: 267 17:02:29 -449.198099 31.3696 BFGS: 268 17:02:29 -453.914956 31.6266 BFGS: 269 17:02:29 -458.775852 31.8535 BFGS: 270 17:02:29 -463.726622 32.0267 BFGS: 271 17:02:29 -468.649185 32.1456 BFGS: 272 17:02:29 -473.488282 32.2199 BFGS: 273 17:02:30 -478.233920 32.2995 BFGS: 274 17:02:30 -482.900504 32.3395 BFGS: 275 17:02:30 -487.487751 32.3486 BFGS: 276 17:02:30 -492.006720 32.3499 BFGS: 277 17:02:30 -496.483000 32.3473 BFGS: 278 17:02:30 -500.955171 32.3433 BFGS: 279 17:02:30 -505.452336 32.3431 BFGS: 280 17:02:30 -509.998253 32.3507 BFGS: 281 17:02:30 -514.611958 32.8858 BFGS: 282 17:02:30 -519.323025 33.5206 BFGS: 283 17:02:31 -524.100083 34.2012 BFGS: 284 17:02:31 -528.971913 34.8777 BFGS: 285 17:02:31 -533.951445 35.5578 BFGS: 286 17:02:31 -539.030052 36.2751 BFGS: 287 17:02:31 -544.219515 36.9875 BFGS: 288 17:02:31 -549.506342 37.7143 BFGS: 289 17:02:31 -554.873066 38.4608 BFGS: 290 17:02:31 -560.316088 39.2135 BFGS: 291 17:02:31 -565.816185 39.9559 BFGS: 292 17:02:31 -571.357016 40.7034 BFGS: 293 17:02:31 -576.928624 41.4682 BFGS: 294 17:02:31 -582.465755 42.2270 BFGS: 295 17:02:31 -587.956336 42.9446 BFGS: 296 17:02:31 -593.353284 43.6296 BFGS: 297 17:02:32 -598.611254 44.2773 BFGS: 298 17:02:32 -603.680401 44.8768 BFGS: 299 17:02:32 -608.548507 45.4528 BFGS: 300 17:02:32 -613.186960 45.9474 BFGS: 301 17:02:32 -617.664690 46.3870 BFGS: 302 17:02:32 -622.193524 46.7538 BFGS: 303 17:02:33 -627.872624 46.7827 BFGS: 304 17:02:33 -633.253325 47.1013 BFGS: 305 17:02:33 -638.549197 47.3887 BFGS: 306 17:02:34 -643.786117 47.6204 BFGS: 307 17:02:34 -648.965660 47.7561 BFGS: 308 17:02:34 -654.089563 47.8392 BFGS: 309 17:02:35 -659.149085 47.8399 BFGS: 310 17:02:35 -664.145246 47.7350 BFGS: 311 17:02:36 -669.069773 47.5000 BFGS: 312 17:02:36 -673.927950 47.1620 BFGS: 313 17:02:37 -678.703444 46.7209 BFGS: 314 17:02:37 -683.386551 46.1287 BFGS: 315 17:02:38 -687.976108 45.4109 BFGS: 316 17:02:38 -692.462098 44.5724 BFGS: 317 17:02:39 -696.841066 43.5940 BFGS: 318 17:02:39 -701.111381 42.4941 BFGS: 319 17:02:40 -705.271599 41.2548 BFGS: 320 17:02:41 -709.311795 39.8660 BFGS: 321 17:02:41 -713.243816 38.3481 BFGS: 322 17:02:42 -717.069902 36.7301 BFGS: 323 17:02:42 -720.782240 34.9833 BFGS: 324 17:02:43 -724.400994 33.1732 BFGS: 325 17:02:43 -727.899905 31.1556 BFGS: 326 17:02:44 -731.332414 29.0900 BFGS: 327 17:02:45 -734.626351 26.8033 BFGS: 328 17:02:45 -737.892367 24.3866 BFGS: 329 17:02:46 -740.946089 21.7868 BFGS: 330 17:02:47 -744.056693 18.9424 BFGS: 331 17:02:47 -746.833829 18.3746 BFGS: 332 17:02:47 -749.711343 19.9455 BFGS: 333 17:02:48 -752.213297 22.1009 BFGS: 334 17:02:48 -754.710668 23.5236 BFGS: 335 17:02:49 -756.942400 25.2314 BFGS: 336 17:02:49 -759.077148 26.3620 BFGS: 337 17:02:49 -761.026402 27.4650 BFGS: 338 17:02:50 -762.922510 28.0391 BFGS: 339 17:02:50 -764.813258 28.2126 BFGS: 340 17:02:51 -766.795658 27.7852 BFGS: 341 17:02:51 -768.699109 26.8000 BFGS: 342 17:02:51 -770.790131 27.7368 BFGS: 343 17:02:52 -772.951072 29.2800 BFGS: 344 17:02:52 -775.247415 30.3223 BFGS: 345 17:02:53 -777.587721 30.7952 BFGS: 346 17:02:54 -779.994945 30.9240 BFGS: 347 17:02:54 -782.392072 30.7250 BFGS: 348 17:02:54 -784.800802 30.2935 BFGS: 349 17:02:55 -787.160817 29.5743 BFGS: 350 17:02:55 -789.476984 28.6881 BFGS: 351 17:02:55 -791.711462 27.5258 BFGS: 352 17:02:56 -793.862523 26.2111 BFGS: 353 17:02:57 -795.896340 24.6379 BFGS: 354 17:02:57 -797.804865 22.8933 BFGS: 355 17:02:58 -799.562595 20.8832 BFGS: 356 17:02:58 -801.162051 18.7036 BFGS: 357 17:02:59 -802.576756 16.1677 BFGS: 358 17:02:59 -803.788257 13.3323 BFGS: 359 17:02:59 -804.765746 9.9791 BFGS: 360 17:03:00 -805.478128 7.1472 BFGS: 361 17:03:00 -805.846628 4.6703 BFGS: 362 17:03:01 -806.016957 3.8804 BFGS: 363 17:03:02 -806.488113 7.3613 BFGS: 364 17:03:02 -806.827191 9.3112 BFGS: 365 17:03:03 -807.366123 12.0933 BFGS: 366 17:03:04 -807.991423 14.0395 BFGS: 367 17:03:04 -808.674494 15.6474 BFGS: 368 17:03:05 -809.417153 17.0327 BFGS: 369 17:03:06 -810.202829 18.1935 BFGS: 370 17:03:07 -811.019218 19.1161 BFGS: 371 17:03:07 -811.836353 19.7699 BFGS: 372 17:03:08 -812.656820 20.1791 BFGS: 373 17:03:08 -813.484171 20.3497 BFGS: 374 17:03:09 -814.322347 20.3341 BFGS: 375 17:03:09 -815.175113 20.0942 BFGS: 376 17:03:10 -816.049407 19.6936 BFGS: 377 17:03:11 -816.947376 19.2015 BFGS: 378 17:03:11 -817.869583 18.7127 BFGS: 379 17:03:12 -818.810115 18.1673 BFGS: 380 17:03:12 -819.774037 17.6485 BFGS: 381 17:03:13 -820.753260 17.1649 BFGS: 382 17:03:14 -821.746857 16.6919 BFGS: 383 17:03:15 -822.754298 16.2892 BFGS: 384 17:03:15 -823.768933 15.8725 BFGS: 385 17:03:16 -824.796279 15.4908 BFGS: 386 17:03:17 -825.830622 15.1228 BFGS: 387 17:03:18 -826.874788 14.8039 BFGS: 388 17:03:18 -827.920051 14.3955 BFGS: 389 17:03:19 -828.976157 14.5722 BFGS: 390 17:03:20 -830.032489 15.0340 BFGS: 391 17:03:20 -831.092275 15.4705 BFGS: 392 17:03:21 -832.149130 15.9103 BFGS: 393 17:03:21 -833.204180 16.3080 BFGS: 394 17:03:22 -834.247991 16.6863 BFGS: 395 17:03:22 -835.278918 17.0164 BFGS: 396 17:03:23 -836.294302 17.3043 BFGS: 397 17:03:24 -837.287044 17.5553 BFGS: 398 17:03:24 -838.255155 17.7518 BFGS: 399 17:03:25 -839.201399 17.9286 BFGS: 400 17:03:26 -840.122324 18.0871 BFGS: 401 17:03:26 -841.065795 18.1844 BFGS: 402 17:03:27 -841.998799 18.4277 BFGS: 403 17:03:28 -843.021181 18.6584 BFGS: 404 17:03:28 -844.048379 19.1484 BFGS: 405 17:03:29 -845.048216 19.4987 BFGS: 406 17:03:30 -846.012980 20.1315 BFGS: 407 17:03:30 -846.959899 20.5870 BFGS: 408 17:03:31 -847.899608 21.1629 BFGS: 409 17:03:32 -848.838609 21.6258 BFGS: 410 17:03:32 -849.787183 22.1012 BFGS: 411 17:03:33 -850.742080 22.5204 BFGS: 412 17:03:34 -851.713156 22.8990 BFGS: 413 17:03:34 -852.691831 23.2042 BFGS: 414 17:03:35 -853.695700 23.6871 BFGS: 415 17:03:35 -854.701500 24.5895 BFGS: 416 17:03:36 -855.743986 25.4323 BFGS: 417 17:03:36 -856.772878 26.2315 BFGS: 418 17:03:37 -857.850258 26.7924 BFGS: 419 17:03:38 -858.901819 27.5336 BFGS: 420 17:03:38 -860.011562 27.8865 BFGS: 421 17:03:39 -861.097986 28.3582 BFGS: 422 17:03:40 -862.235077 28.3856 BFGS: 423 17:03:40 -863.361894 28.4782 BFGS: 424 17:03:41 -864.538359 28.1380 BFGS: 425 17:03:42 -865.711159 27.7652 BFGS: 426 17:03:42 -866.926786 26.9774 BFGS: 427 17:03:43 -868.142663 26.1236 BFGS: 428 17:03:44 -869.395088 24.8988 BFGS: 429 17:03:44 -870.643915 23.5835 BFGS: 430 17:03:45 -871.910907 21.9929 BFGS: 431 17:03:46 -873.165174 20.3779 BFGS: 432 17:03:46 -874.421799 18.4986 BFGS: 433 17:03:46 -875.651321 16.6549 BFGS: 434 17:03:47 -876.867822 14.6918 BFGS: 435 17:03:48 -878.061723 12.7407 BFGS: 436 17:03:48 -879.233348 10.6976 BFGS: 437 17:03:49 -880.374452 9.7231 BFGS: 438 17:03:50 -881.487770 9.0151 BFGS: 439 17:03:50 -882.570297 8.1975 BFGS: 440 17:03:51 -883.612858 7.2304 BFGS: 441 17:03:51 -884.600524 7.2559 BFGS: 442 17:03:52 -885.506441 7.8515 BFGS: 443 17:03:53 -886.275829 8.3959 BFGS: 444 17:03:53 -886.643142 7.9203 BFGS: 445 17:03:54 -886.937787 6.6760 BFGS: 446 17:03:55 -887.185848 5.1392 BFGS: 447 17:03:56 -887.333176 3.7650 BFGS: 448 17:03:56 -887.414032 2.4668 BFGS: 449 17:03:57 -887.457171 1.7595 BFGS: 450 17:03:57 -887.534956 1.2638 BFGS: 451 17:03:58 -887.609869 1.1841 BFGS: 452 17:03:59 -887.645565 0.3588 BFGS: 453 17:04:00 -887.650295 0.1937 BFGS: 454 17:04:01 -887.650616 0.1985 BFGS: 455 17:04:02 -887.650742 0.1967 BFGS: 456 17:04:02 -887.651054 0.1782 BFGS: 457 17:04:03 -887.651474 0.1216 BFGS: 458 17:04:04 -887.652015 0.0903 BFGS: 459 17:04:05 -887.652441 0.0963 BFGS: 460 17:04:05 -887.652688 0.1052 BFGS: 461 17:04:07 -887.652823 0.0958 BFGS: 462 17:04:08 -887.652920 0.0714 BFGS: 463 17:04:08 -887.652983 0.0351 BFGS: 464 17:04:10 -887.653006 0.0177 BFGS: 465 17:04:11 -887.653011 0.0047 BFGS: 466 17:04:11 -887.653011 0.0007 BFGS: 467 17:04:12 -887.653011 0.0002 BFGS: 468 17:04:13 -887.653011 0.0001 BFGS: 469 17:04:14 -887.653011 0.0000 BFGS: 470 17:04:14 -887.653011 0.0000 BFGS: 471 17:04:15 -887.653011 0.0000 BFGS: 472 17:04:16 -887.653011 0.0000 BFGS: 473 17:04:17 -887.653011 0.0000 BFGS: 474 17:04:18 -887.653011 0.0000 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