element(s): ['Cr', 'O'] AFLOW prototype label: AB3_oC32_40_c_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6944', '1.583663', '0.61261272', '0.55495897', '0.4040033', '0.81533353', '0.82914666', '0.35568745', '0.080965806', '0.94820109', '0.34123828', '0.56539669', '0.12096902', '0.47564154', '0.78830397'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O', 'O', 'O'] representative atom coordinates = [[0.55495897 0.4040033 0.81533353] [0.82914666 0.35568745 0.08096581] [0.94820109 0.34123828 0.56539669] [0.12096902 0.47564154 0.78830397]] spacegroup = 40 cell = [[8.6944, 0, 0], [0, 13.769, 0], [0, 0, 5.3263]] ========================================= Step Time Energy fmax BFGS: 0 16:45:16 235.988208 357.888872 BFGS: 1 16:45:17 62.484195 150.748195 BFGS: 2 16:45:17 11.534799 144.204880 BFGS: 3 16:45:18 -12.260450 132.609229 BFGS: 4 16:45:19 -40.138205 113.403203 BFGS: 5 16:45:20 -68.409011 89.672006 BFGS: 6 16:45:20 -87.957339 72.528503 BFGS: 7 16:45:21 -102.987322 58.578683 BFGS: 8 16:45:22 -115.903358 46.355678 BFGS: 9 16:45:22 -127.036471 35.836121 BFGS: 10 16:45:23 -136.770935 27.068401 BFGS: 11 16:45:23 -145.672665 20.046005 BFGS: 12 16:45:24 -153.217961 15.342277 BFGS: 13 16:45:24 -160.108566 11.843641 BFGS: 14 16:45:25 -165.607055 9.083473 BFGS: 15 16:45:25 -167.174056 7.255904 BFGS: 16 16:45:26 -168.466874 6.285143 BFGS: 17 16:45:27 -169.626840 5.524623 BFGS: 18 16:45:28 -170.733533 4.986863 BFGS: 19 16:45:28 -171.805298 4.557325 BFGS: 20 16:45:29 -172.870138 4.170712 BFGS: 21 16:45:30 -174.012741 4.096152 BFGS: 22 16:45:31 -175.257825 3.770837 BFGS: 23 16:45:32 -176.547048 3.787115 BFGS: 24 16:45:33 -177.936878 3.967771 BFGS: 25 16:45:34 -179.460011 4.223980 BFGS: 26 16:45:34 -181.154423 4.564044 BFGS: 27 16:45:35 -183.060456 5.002967 BFGS: 28 16:45:36 -185.233748 5.560687 BFGS: 29 16:45:37 -187.746405 6.258218 BFGS: 30 16:45:38 -190.701001 7.114527 BFGS: 31 16:45:38 -194.219586 8.123275 BFGS: 32 16:45:39 -198.431502 9.187044 BFGS: 33 16:45:40 -203.348676 9.966845 BFGS: 34 16:45:41 -208.577157 9.555193 BFGS: 35 16:45:42 -213.202972 7.162618 BFGS: 36 16:45:43 -215.562753 6.093268 BFGS: 37 16:45:44 -217.314869 6.103788 BFGS: 38 16:45:45 -219.125426 6.152929 BFGS: 39 16:45:46 -221.596604 8.341785 BFGS: 40 16:45:47 -225.106534 10.621949 BFGS: 41 16:45:48 -229.566513 12.433179 BFGS: 42 16:45:48 -234.620132 12.305200 BFGS: 43 16:45:49 -238.268226 5.846807 BFGS: 44 16:45:50 -239.372061 6.528334 BFGS: 45 16:45:51 -240.429352 6.793905 BFGS: 46 16:45:52 -241.506828 6.907378 BFGS: 47 16:45:54 -242.591135 6.909822 BFGS: 48 16:45:55 -243.669823 6.855613 BFGS: 49 16:45:56 -244.735364 6.755746 BFGS: 50 16:45:57 -245.782171 6.623481 BFGS: 51 16:45:57 -246.806833 6.461907 BFGS: 52 16:45:58 -247.771648 6.280177 BFGS: 53 16:45:59 -248.677216 6.073111 BFGS: 54 16:46:00 -249.526380 5.846421 BFGS: 55 16:46:01 -250.321964 5.600762 BFGS: 56 16:46:02 -251.065925 5.333146 BFGS: 57 16:46:02 -251.760089 5.053227 BFGS: 58 16:46:03 -252.409136 5.051506 BFGS: 59 16:46:04 -253.014757 5.175408 BFGS: 60 16:46:05 -253.580497 5.255763 BFGS: 61 16:46:05 -254.110108 5.296857 BFGS: 62 16:46:06 -254.607199 5.303392 BFGS: 63 16:46:07 -255.075041 5.281730 BFGS: 64 16:46:07 -255.516878 5.233256 BFGS: 65 16:46:08 -255.934372 5.163043 BFGS: 66 16:46:09 -256.329444 5.075095 BFGS: 67 16:46:09 -256.704308 4.971673 BFGS: 68 16:46:10 -257.060438 4.853837 BFGS: 69 16:46:11 -257.398996 4.728026 BFGS: 70 16:46:11 -257.721788 4.593319 BFGS: 71 16:46:12 -258.029804 4.452316 BFGS: 72 16:46:13 -258.325079 4.305481 BFGS: 73 16:46:13 -258.608702 4.152952 BFGS: 74 16:46:14 -258.881841 3.995869 BFGS: 75 16:46:15 -259.145817 3.834878 BFGS: 76 16:46:15 -259.401853 3.670685 BFGS: 77 16:46:16 -259.651102 3.503564 BFGS: 78 16:46:17 -259.894779 3.333493 BFGS: 79 16:46:17 -260.134085 3.162166 BFGS: 80 16:46:18 -260.370169 2.989202 BFGS: 81 16:46:19 -260.599758 2.818734 BFGS: 82 16:46:19 -260.823653 2.650842 BFGS: 83 16:46:20 -261.043235 2.564255 BFGS: 84 16:46:21 -261.259436 2.515620 BFGS: 85 16:46:22 -261.473158 2.483864 BFGS: 86 16:46:23 -261.685536 2.489577 BFGS: 87 16:46:24 -261.896713 2.497109 BFGS: 88 16:46:25 -262.107530 2.504486 BFGS: 89 16:46:25 -262.318404 2.512600 BFGS: 90 16:46:26 -262.529938 2.521668 BFGS: 91 16:46:27 -262.742456 2.531947 BFGS: 92 16:46:28 -262.956023 2.544274 BFGS: 93 16:46:29 -263.171004 2.558574 BFGS: 94 16:46:30 -263.387612 2.573829 BFGS: 95 16:46:31 -263.605354 2.590605 BFGS: 96 16:46:32 -263.824497 2.609531 BFGS: 97 16:46:33 -264.045097 2.631467 BFGS: 98 16:46:34 -264.268686 2.652800 BFGS: 99 16:46:35 -264.488474 2.677716 BFGS: 100 16:46:36 -264.683746 2.699241 BFGS: 101 16:46:37 -265.119367 2.669987 BFGS: 102 16:46:38 -265.842723 3.292680 BFGS: 103 16:46:38 -266.253881 3.356081 BFGS: 104 16:46:39 -266.682848 3.436240 BFGS: 105 16:46:40 -267.120702 3.491657 BFGS: 106 16:46:41 -267.573118 3.535590 BFGS: 107 16:46:41 -268.033521 3.570391 BFGS: 108 16:46:42 -268.504159 3.597914 BFGS: 109 16:46:43 -268.984386 3.619735 BFGS: 110 16:46:44 -269.473871 3.637734 BFGS: 111 16:46:45 -269.978184 3.660156 BFGS: 112 16:46:45 -270.486495 3.669482 BFGS: 113 16:46:46 -271.004879 3.685339 BFGS: 114 16:46:47 -271.535581 3.698446 BFGS: 115 16:46:48 -272.075916 3.705761 BFGS: 116 16:46:49 -272.624056 3.713673 BFGS: 117 16:46:49 -273.181209 3.721053 BFGS: 118 16:46:50 -273.748368 3.729117 BFGS: 119 16:46:51 -274.326398 3.737880 BFGS: 120 16:46:52 -274.915251 3.745554 BFGS: 121 16:46:53 -275.516107 3.754043 BFGS: 122 16:46:53 -276.129997 3.764754 BFGS: 123 16:46:54 -276.752332 3.773984 BFGS: 124 16:46:55 -277.386631 3.804568 BFGS: 125 16:46:56 -278.037018 3.902145 BFGS: 126 16:46:56 -278.695620 3.991362 BFGS: 127 16:46:57 -279.367906 4.112293 BFGS: 128 16:46:58 -280.049552 4.204131 BFGS: 129 16:46:58 -280.745516 4.303248 BFGS: 130 16:46:59 -281.453778 4.402023 BFGS: 131 16:47:00 -282.178145 4.507125 BFGS: 132 16:47:01 -282.912746 4.605406 BFGS: 133 16:47:02 -283.662576 4.709608 BFGS: 134 16:47:03 -284.425263 4.816946 BFGS: 135 16:47:03 -285.203494 4.929454 BFGS: 136 16:47:04 -285.995303 5.039750 BFGS: 137 16:47:05 -286.803311 5.152163 BFGS: 138 16:47:06 -287.626622 5.262218 BFGS: 139 16:47:07 -288.466391 5.378271 BFGS: 140 16:47:07 -289.322057 5.492331 BFGS: 141 16:47:08 -290.195409 5.610027 BFGS: 142 16:47:09 -291.086254 5.731295 BFGS: 143 16:47:10 -291.996648 5.855778 BFGS: 144 16:47:11 -292.924165 5.979097 BFGS: 145 16:47:11 -293.873999 6.105193 BFGS: 146 16:47:12 -294.843829 6.233545 BFGS: 147 16:47:13 -295.836067 6.365463 BFGS: 148 16:47:14 -296.852492 6.499714 BFGS: 149 16:47:15 -297.892067 6.636018 BFGS: 150 16:47:15 -298.957868 6.780731 BFGS: 151 16:47:16 -300.048874 6.922093 BFGS: 152 16:47:17 -301.170686 7.068674 BFGS: 153 16:47:18 -302.328834 7.221954 BFGS: 154 16:47:19 -303.517254 7.376112 BFGS: 155 16:47:19 -304.741778 7.536200 BFGS: 156 16:47:20 -306.005891 7.703209 BFGS: 157 16:47:21 -307.312677 7.870901 BFGS: 158 16:47:22 -308.667488 8.049905 BFGS: 159 16:47:22 -310.073614 8.228158 BFGS: 160 16:47:23 -311.540748 8.413213 BFGS: 161 16:47:24 -313.076118 8.607788 BFGS: 162 16:47:25 -314.688578 8.806366 BFGS: 163 16:47:26 -316.391746 9.014963 BFGS: 164 16:47:26 -318.197236 9.228480 BFGS: 165 16:47:27 -320.125892 9.456459 BFGS: 166 16:47:28 -322.190050 9.688934 BFGS: 167 16:47:29 -324.407880 9.920854 BFGS: 168 16:47:30 -326.792554 10.152438 BFGS: 169 16:47:31 -329.349175 10.369389 BFGS: 170 16:47:32 -332.083500 10.575563 BFGS: 171 16:47:32 -335.004338 10.764646 BFGS: 172 16:47:33 -338.146186 10.940979 BFGS: 173 16:47:34 -341.574173 11.097540 BFGS: 174 16:47:35 -345.394028 11.221232 BFGS: 175 16:47:36 -349.573260 11.288400 BFGS: 176 16:47:37 -352.804347 11.274726 BFGS: 177 16:47:37 -355.016763 11.233748 BFGS: 178 16:47:38 -356.821000 11.185290 BFGS: 179 16:47:39 -358.461994 11.136956 BFGS: 180 16:47:40 -360.015704 11.080722 BFGS: 181 16:47:41 -361.514153 11.027722 BFGS: 182 16:47:41 -362.968269 10.967350 BFGS: 183 16:47:42 -364.388736 10.906785 BFGS: 184 16:47:43 -365.784689 10.841966 BFGS: 185 16:47:44 -367.159396 10.779308 BFGS: 186 16:47:44 -368.520743 10.711585 BFGS: 187 16:47:45 -369.870078 10.646664 BFGS: 188 16:47:46 -371.215025 10.572032 BFGS: 189 16:47:47 -372.554301 10.505618 BFGS: 190 16:47:48 -373.895932 10.421950 BFGS: 191 16:47:48 -375.234977 10.355088 BFGS: 192 16:47:49 -376.583001 10.281827 BFGS: 193 16:47:50 -377.932479 10.203316 BFGS: 194 16:47:51 -379.291984 10.107927 BFGS: 195 16:47:52 -380.661711 10.016380 BFGS: 196 16:47:53 -382.044026 9.920735 BFGS: 197 16:47:53 -383.437356 9.817689 BFGS: 198 16:47:54 -384.853280 9.706728 BFGS: 199 16:47:55 -386.281008 9.597696 BFGS: 200 16:47:56 -387.703457 9.481170 BFGS: 201 16:47:56 -389.127705 9.360342 BFGS: 202 16:47:57 -390.542868 9.231939 BFGS: 203 16:47:58 -391.960555 9.128706 BFGS: 204 16:47:59 -393.370862 9.203007 BFGS: 205 16:47:59 -394.783774 9.281235 BFGS: 206 16:48:00 -396.191200 9.352144 BFGS: 207 16:48:01 -397.605651 9.425725 BFGS: 208 16:48:02 -399.013165 9.506555 BFGS: 209 16:48:03 -400.420077 9.577459 BFGS: 210 16:48:03 -401.836362 9.653944 BFGS: 211 16:48:04 -403.246397 9.718401 BFGS: 212 16:48:05 -404.675066 9.786404 BFGS: 213 16:48:06 -406.097906 9.856991 BFGS: 214 16:48:07 -407.538639 9.927257 BFGS: 215 16:48:07 -408.977159 9.996212 BFGS: 216 16:48:08 -410.422452 10.065381 BFGS: 217 16:48:09 -411.866554 10.127224 BFGS: 218 16:48:10 -413.317870 10.191449 BFGS: 219 16:48:11 -414.768538 10.354697 BFGS: 220 16:48:11 -416.222282 10.602583 BFGS: 221 16:48:12 -417.680724 10.847304 BFGS: 222 16:48:13 -419.137992 11.094532 BFGS: 223 16:48:13 -420.596616 11.338699 BFGS: 224 16:48:14 -422.049825 11.585312 BFGS: 225 16:48:14 -423.505680 11.825238 BFGS: 226 16:48:15 -424.954902 12.068554 BFGS: 227 16:48:15 -426.406122 12.301288 BFGS: 228 16:48:16 -427.846009 12.537246 BFGS: 229 16:48:17 -429.287470 12.758042 BFGS: 230 16:48:17 -430.720498 12.983849 BFGS: 231 16:48:18 -432.151835 13.192710 BFGS: 232 16:48:18 -433.568611 13.404093 BFGS: 233 16:48:19 -434.975839 13.603514 BFGS: 234 16:48:20 -436.373774 13.793107 BFGS: 235 16:48:20 -437.757651 13.975437 BFGS: 236 16:48:21 -439.130832 14.143595 BFGS: 237 16:48:21 -440.481610 14.311663 BFGS: 238 16:48:22 -441.829284 14.445371 BFGS: 239 16:48:22 -443.141766 14.599117 BFGS: 240 16:48:23 -444.452520 14.708177 BFGS: 241 16:48:24 -445.727614 14.841549 BFGS: 242 16:48:24 -447.002154 14.927156 BFGS: 243 16:48:25 -448.240505 15.036787 BFGS: 244 16:48:26 -449.475746 15.101809 BFGS: 245 16:48:26 -450.673490 15.191918 BFGS: 246 16:48:27 -451.870269 15.235883 BFGS: 247 16:48:27 -453.029182 15.313855 BFGS: 248 16:48:28 -454.190290 15.336246 BFGS: 249 16:48:29 -455.311345 15.403013 BFGS: 250 16:48:30 -456.441088 15.401110 BFGS: 251 16:48:30 -457.531189 15.453005 BFGS: 252 16:48:30 -458.630798 15.436854 BFGS: 253 16:48:31 -459.695894 15.467915 BFGS: 254 16:48:31 -460.767216 15.442231 BFGS: 255 16:48:31 -461.811784 15.448936 BFGS: 256 16:48:31 -462.858599 15.412167 BFGS: 257 16:48:32 -463.885449 15.393435 BFGS: 258 16:48:33 -464.911829 15.340701 BFGS: 259 16:48:33 -465.923074 15.294809 BFGS: 260 16:48:34 -466.932563 15.220285 BFGS: 261 16:48:36 -467.932793 15.141543 BFGS: 262 16:48:37 -468.929526 15.039570 BFGS: 263 16:48:37 -469.916881 14.927106 BFGS: 264 16:48:38 -470.900074 14.788528 BFGS: 265 16:48:39 -471.875645 14.633403 BFGS: 266 16:48:39 -472.845864 14.456631 BFGS: 267 16:48:41 -473.809148 14.251261 BFGS: 268 16:48:41 -474.768200 14.024293 BFGS: 269 16:48:42 -475.721500 13.761467 BFGS: 270 16:48:43 -476.670599 13.481240 BFGS: 271 16:48:44 -477.618060 13.154274 BFGS: 272 16:48:45 -478.564166 12.835368 BFGS: 273 16:48:46 -479.515479 12.636856 BFGS: 274 16:48:46 -480.467622 12.231827 BFGS: 275 16:48:47 -481.447549 12.318579 BFGS: 276 16:48:48 -482.444513 12.101882 BFGS: 277 16:48:49 -483.507556 12.317456 BFGS: 278 16:48:50 -484.647076 12.746451 BFGS: 279 16:48:50 -485.679015 13.069396 BFGS: 280 16:48:51 -486.635910 13.499146 BFGS: 281 16:48:51 -487.568133 13.910508 BFGS: 282 16:48:52 -488.380106 14.322074 BFGS: 283 16:48:53 -489.122940 14.653926 BFGS: 284 16:48:54 -489.819303 14.930025 BFGS: 285 16:48:55 -490.491945 15.115415 BFGS: 286 16:48:55 -491.151412 15.217508 BFGS: 287 16:48:56 -491.805508 15.218510 BFGS: 288 16:48:57 -492.452442 15.162582 BFGS: 289 16:48:57 -493.101056 15.018250 BFGS: 290 16:48:58 -493.749545 14.822833 BFGS: 291 16:48:59 -494.397748 14.547307 BFGS: 292 16:49:00 -495.047966 14.214153 BFGS: 293 16:49:01 -495.699875 13.832210 BFGS: 294 16:49:01 -496.353686 13.401486 BFGS: 295 16:49:02 -497.008525 12.923238 BFGS: 296 16:49:03 -497.658721 12.410262 BFGS: 297 16:49:04 -498.304778 11.850161 BFGS: 298 16:49:05 -498.938174 11.246256 BFGS: 299 16:49:06 -499.550140 10.581733 BFGS: 300 16:49:06 -500.123288 9.846277 BFGS: 301 16:49:07 -500.566252 9.459516 BFGS: 302 16:49:07 -500.847531 9.215984 BFGS: 303 16:49:08 -501.009812 8.903633 BFGS: 304 16:49:08 -501.105267 8.566495 BFGS: 305 16:49:09 -501.183045 8.264104 BFGS: 306 16:49:10 -501.271573 8.102121 BFGS: 307 16:49:11 -501.361870 8.166041 BFGS: 308 16:49:12 -501.442747 8.521562 BFGS: 309 16:49:13 -501.497768 9.088900 BFGS: 310 16:49:14 -501.532523 9.580874 BFGS: 311 16:49:14 -501.562871 9.985726 BFGS: 312 16:49:15 -501.588784 10.147583 BFGS: 313 16:49:16 -501.612329 10.063598 BFGS: 314 16:49:17 -501.626994 9.803023 BFGS: 315 16:49:18 -501.635126 9.592390 BFGS: 316 16:49:19 -501.642085 9.436243 BFGS: 317 16:49:19 -501.653068 9.302982 BFGS: 318 16:49:20 -501.672887 9.179049 BFGS: 319 16:49:21 -501.702887 9.140631 BFGS: 320 16:49:22 -501.731250 9.200303 BFGS: 321 16:49:23 -501.746700 9.293425 BFGS: 322 16:49:24 -501.754253 9.303603 BFGS: 323 16:49:25 -501.759145 9.252887 BFGS: 324 16:49:26 -501.764378 9.142989 BFGS: 325 16:49:27 -501.769467 9.030997 BFGS: 326 16:49:28 -501.772630 8.990978 BFGS: 327 16:49:29 -501.774227 9.030028 BFGS: 328 16:49:29 -501.775201 9.094292 BFGS: 329 16:49:30 -501.775847 9.163260 BFGS: 330 16:49:30 -501.776259 9.208603 BFGS: 331 16:49:30 -501.776507 9.227850 BFGS: 332 16:49:32 -501.776647 9.223076 BFGS: 333 16:49:34 -501.776725 9.208379 BFGS: 334 16:49:35 -501.776767 9.190963 BFGS: 335 16:49:36 -501.776789 9.177282 BFGS: 336 16:49:38 -501.776800 9.168670 BFGS: 337 16:49:38 -501.776805 9.164079 BFGS: 338 16:49:40 -501.776807 9.162243 BFGS: 339 16:49:41 -501.776807 9.161409 BFGS: 340 16:49:42 -501.776808 9.161389 BFGS: 341 16:49:43 -501.776808 9.161773 BFGS: 342 16:49:45 -501.776809 9.162084 BFGS: 343 16:49:46 -501.776812 9.163143 BFGS: 344 16:49:47 -501.776819 9.164619 BFGS: 345 16:49:48 -501.776837 9.167372 BFGS: 346 16:49:49 -501.776886 9.171701 BFGS: 347 16:49:49 -501.777012 9.178992 BFGS: 348 16:49:50 -501.777343 9.190783 BFGS: 349 16:49:51 -501.778211 9.210325 BFGS: 350 16:49:51 -501.780480 9.242531 BFGS: 351 16:49:52 -501.786420 9.296632 BFGS: 352 16:49:53 -501.801966 9.388864 BFGS: 353 16:49:53 -501.843024 9.550852 BFGS: 354 16:49:54 -501.950741 9.857345 BFGS: 355 16:49:54 -502.217705 10.371888 BFGS: 356 16:49:55 -502.926022 11.458424 BFGS: 357 16:49:56 -503.927450 12.580945 BFGS: 358 16:49:57 -505.209223 13.760721 BFGS: 359 16:49:58 -506.666788 14.974505 BFGS: 360 16:49:59 -508.251073 16.204639 BFGS: 361 16:50:00 -509.946391 17.441041 BFGS: 362 16:50:01 -511.725441 18.635202 BFGS: 363 16:50:01 -513.574457 19.717401 BFGS: 364 16:50:02 -515.480965 20.693594 BFGS: 365 16:50:03 -517.501878 21.253538 BFGS: 366 16:50:04 -519.341742 22.216118 BFGS: 367 16:50:04 -521.448605 22.403728 BFGS: 368 16:50:05 -523.881174 22.360348 BFGS: 369 16:50:05 -526.819584 21.886048 BFGS: 370 16:50:06 -530.431328 21.055991 BFGS: 371 16:50:06 -535.028236 19.441603 BFGS: 372 16:50:07 -540.233761 17.196145 BFGS: 373 16:50:08 -545.515951 13.713297 BFGS: 374 16:50:09 -550.521923 10.445555 BFGS: 375 16:50:09 -554.774417 7.206547 BFGS: 376 16:50:10 -557.614435 5.850053 BFGS: 377 16:50:10 -559.320210 5.390823 BFGS: 378 16:50:11 -560.959199 5.101792 BFGS: 379 16:50:12 -562.031295 4.958925 BFGS: 380 16:50:13 -563.078644 4.750073 BFGS: 381 16:50:14 -563.906138 4.592027 BFGS: 382 16:50:15 -564.709271 4.381942 BFGS: 383 16:50:16 -565.401563 4.202837 BFGS: 384 16:50:17 -566.066506 3.998932 BFGS: 385 16:50:18 -566.665853 3.827169 BFGS: 386 16:50:20 -567.241794 3.662142 BFGS: 387 16:50:21 -567.784165 3.533511 BFGS: 388 16:50:22 -568.312789 3.432901 BFGS: 389 16:50:22 -568.821505 3.390518 BFGS: 390 16:50:24 -569.322330 3.650364 BFGS: 391 16:50:24 -569.813241 4.002316 BFGS: 392 16:50:25 -570.303543 4.392108 BFGS: 393 16:50:26 -570.788576 4.801332 BFGS: 394 16:50:27 -571.278829 5.239094 BFGS: 395 16:50:28 -571.772153 5.691260 BFGS: 396 16:50:29 -572.270675 6.169620 BFGS: 397 16:50:29 -572.773561 6.654612 BFGS: 398 16:50:30 -573.283516 7.165618 BFGS: 399 16:50:31 -573.799172 7.686019 BFGS: 400 16:50:32 -574.322371 8.223845 BFGS: 401 16:50:33 -574.849996 8.765965 BFGS: 402 16:50:34 -575.385366 9.326816 BFGS: 403 16:50:36 -575.924388 9.890131 BFGS: 404 16:50:37 -576.470744 10.467558 BFGS: 405 16:50:38 -577.020442 11.044087 BFGS: 406 16:50:39 -577.576338 11.631620 BFGS: 407 16:50:40 -578.130584 12.221516 BFGS: 408 16:50:41 -578.696849 12.817353 BFGS: 409 16:50:43 -579.264005 13.400988 BFGS: 410 16:50:44 -579.836596 13.989335 BFGS: 411 16:50:45 -580.408201 14.561795 BFGS: 412 16:50:46 -580.983746 15.207315 BFGS: 413 16:50:47 -581.559824 16.017699 BFGS: 414 16:50:48 -582.139498 16.829807 BFGS: 415 16:50:49 -582.714831 17.641198 BFGS: 416 16:50:50 -583.292774 18.446903 BFGS: 417 16:50:52 -583.862714 19.241558 BFGS: 418 16:50:53 -584.435655 20.015956 BFGS: 419 16:50:54 -584.993734 20.768628 BFGS: 420 16:50:55 -585.553124 21.493219 BFGS: 421 16:50:56 -586.097250 22.173989 BFGS: 422 16:50:57 -586.640236 22.815588 BFGS: 423 16:50:59 -587.164502 23.394198 BFGS: 424 16:51:00 -587.688102 23.922279 BFGS: 425 16:51:01 -588.190437 24.372519 BFGS: 426 16:51:02 -588.695484 24.763200 BFGS: 427 16:51:03 -589.183242 25.069729 BFGS: 428 16:51:05 -589.680519 25.307242 BFGS: 429 16:51:06 -590.172843 25.457031 BFGS: 430 16:51:07 -590.673411 25.544763 BFGS: 431 16:51:08 -591.179313 25.549633 BFGS: 432 16:51:09 -591.696369 25.494185 BFGS: 433 16:51:10 -592.224236 25.385289 BFGS: 434 16:51:12 -592.770674 25.208789 BFGS: 435 16:51:13 -593.330982 24.986022 BFGS: 436 16:51:13 -593.908222 24.720189 BFGS: 437 16:51:14 -594.493216 24.423701 BFGS: 438 16:51:15 -595.093673 24.094253 BFGS: 439 16:51:16 -595.706473 23.738012 BFGS: 440 16:51:17 -596.326459 23.365839 BFGS: 441 16:51:18 -596.947921 22.980517 BFGS: 442 16:51:18 -597.569244 22.588430 BFGS: 443 16:51:19 -598.188672 22.192828 BFGS: 444 16:51:20 -598.807722 21.791298 BFGS: 445 16:51:21 -599.419494 21.395085 BFGS: 446 16:51:22 -600.028000 21.006386 BFGS: 447 16:51:23 -600.660118 20.599408 BFGS: 448 16:51:24 -601.321398 20.181304 BFGS: 449 16:51:26 -601.998409 19.767047 BFGS: 450 16:51:28 -602.703871 19.348137 BFGS: 451 16:51:29 -603.449464 18.925416 BFGS: 452 16:51:30 -604.196610 18.519975 BFGS: 453 16:51:31 -604.970948 18.117282 BFGS: 454 16:51:32 -605.739035 17.746598 BFGS: 455 16:51:33 -606.512295 17.388368 BFGS: 456 16:51:34 -607.272378 17.064248 BFGS: 457 16:51:35 -608.026339 16.742090 BFGS: 458 16:51:36 -608.780555 16.428918 BFGS: 459 16:51:37 -609.542240 16.097703 BFGS: 460 16:51:38 -610.304304 15.765534 BFGS: 461 16:51:40 -611.071054 15.402625 BFGS: 462 16:51:41 -611.834625 15.013501 BFGS: 463 16:51:42 -612.593621 14.577986 BFGS: 464 16:51:43 -613.355847 14.076106 BFGS: 465 16:51:44 -614.130771 13.460185 BFGS: 466 16:51:45 -614.965929 12.666954 BFGS: 467 16:51:46 -616.032325 11.408482 BFGS: 468 16:51:48 -617.133170 11.065175 BFGS: 469 16:51:49 -618.580262 10.701694 BFGS: 470 16:51:50 -619.861172 10.637616 BFGS: 471 16:51:51 -620.980844 9.903445 BFGS: 472 16:51:52 -622.231791 9.553474 BFGS: 473 16:51:53 -623.335114 7.976717 BFGS: 474 16:51:54 -624.266108 7.151175 BFGS: 475 16:51:56 -625.129497 4.610381 BFGS: 476 16:51:57 -625.501056 3.385406 BFGS: 477 16:51:58 -625.695511 2.548758 BFGS: 478 16:51:59 -625.841556 2.156442 BFGS: 479 16:52:00 -625.979276 2.149750 BFGS: 480 16:52:01 -626.062174 2.047956 BFGS: 481 16:52:03 -626.162001 1.862303 BFGS: 482 16:52:04 -626.303693 1.513683 BFGS: 483 16:52:05 -626.475942 0.976447 BFGS: 484 16:52:06 -626.608125 0.703290 BFGS: 485 16:52:07 -626.761154 1.367829 BFGS: 486 16:52:09 -626.814735 1.065233 BFGS: 487 16:52:10 -626.847684 0.617374 BFGS: 488 16:52:11 -626.877198 0.305314 BFGS: 489 16:52:12 -626.885310 0.216611 BFGS: 490 16:52:13 -626.887430 0.069395 BFGS: 491 16:52:15 -626.887613 0.021081 BFGS: 492 16:52:16 -626.887637 0.009718 BFGS: 493 16:52:17 -626.887641 0.002406 BFGS: 494 16:52:18 -626.887641 0.000482 BFGS: 495 16:52:19 -626.887641 0.000139 BFGS: 496 16:52:20 -626.887641 0.000029 BFGS: 497 16:52:21 -626.887641 0.000005 BFGS: 498 16:52:22 -626.887641 0.000002 BFGS: 499 16:52:23 -626.887641 0.000001 BFGS: 500 16:52:24 -626.887641 0.000000 BFGS: 501 16:52:25 -626.887641 0.000000 BFGS: 502 16:52:25 -626.887641 0.000000 BFGS: 503 16:52:26 -626.887641 0.000000 BFGS: 504 16:52:27 -626.887641 0.000000 Minimization converged after 504 steps. Maximum force component: 1.2361279310110535e-08 eV/Angstrom Maximum stress component: 4.3666899350842525e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', '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 = [[5.00000000e-01 3.58456982e-01 9.58293554e-01] [5.00000000e-01 6.41543018e-01 9.58293554e-01] [8.47759769e-13 6.41543018e-01 9.58293554e-01] [1.00000000e+00 3.58456982e-01 9.58293554e-01] [5.00000000e-01 8.58456982e-01 4.58293554e-01] [5.00000000e-01 1.41543018e-01 4.58293554e-01] [8.47706353e-13 1.41543018e-01 4.58293554e-01] [1.00000000e+00 8.58456982e-01 4.58293554e-01] [8.73773648e-01 3.57422236e-01 4.59587574e-01] [1.26226352e-01 6.42577764e-01 4.59587574e-01] [3.73773648e-01 6.42577764e-01 4.59587574e-01] [6.26226352e-01 3.57422236e-01 4.59587574e-01] [8.73773648e-01 8.57422236e-01 9.59587574e-01] [1.26226352e-01 1.42577764e-01 9.59587574e-01] [3.73773648e-01 1.42577764e-01 9.59587574e-01] [6.26226352e-01 8.57422236e-01 9.59587574e-01] [8.74872305e-01 5.00000000e-01 3.72716820e-01] [1.25127695e-01 5.00000000e-01 3.72716820e-01] [3.74872305e-01 5.00000000e-01 3.72716820e-01] [6.25127695e-01 5.00000000e-01 3.72716820e-01] [8.74872305e-01 5.73763259e-13 8.72716820e-01] [1.25127695e-01 1.00000000e+00 8.72716820e-01] [3.74872305e-01 1.00000000e+00 8.72716820e-01] [6.25127695e-01 5.74207348e-13 8.72716820e-01] [1.26226352e-01 3.57422236e-01 4.59587574e-01] [8.73773648e-01 6.42577764e-01 4.59587574e-01] [6.26226352e-01 6.42577764e-01 4.59587574e-01] [3.73773648e-01 3.57422236e-01 4.59587574e-01] [1.26226352e-01 8.57422236e-01 9.59587574e-01] [8.73773648e-01 1.42577764e-01 9.59587574e-01] [6.26226352e-01 1.42577764e-01 9.59587574e-01] [3.73773648e-01 8.57422236e-01 9.59587574e-01]] cellpar = Cell([5.1302115206489685, 8.730195367703772, 3.7049275130992294]) forces = [[-1.28995608e-09 -1.97587752e-09 -7.10386038e-09] [ 1.28995608e-09 1.97587752e-09 -7.10386038e-09] [-1.28995608e-09 1.97587752e-09 -7.10386038e-09] [ 1.28995608e-09 -1.97587752e-09 -7.10386038e-09] [-1.28995608e-09 -1.97587752e-09 -7.10386038e-09] [ 1.28995608e-09 1.97587752e-09 -7.10386038e-09] [-1.28995608e-09 1.97587752e-09 -7.10386038e-09] [ 1.28995608e-09 -1.97587752e-09 -7.10386038e-09] [-3.39757577e-09 3.14858801e-09 1.87712104e-09] [ 3.39757577e-09 -3.14858801e-09 1.87712104e-09] [-3.39757577e-09 -3.14858801e-09 1.87712104e-09] [ 3.39757577e-09 3.14858801e-09 1.87712104e-09] [-3.39757577e-09 3.14858801e-09 1.87712104e-09] [ 3.39757577e-09 -3.14858801e-09 1.87712104e-09] [-3.39757577e-09 -3.14858801e-09 1.87712104e-09] [ 3.39757577e-09 3.14858801e-09 1.87712104e-09] [-1.23612793e-08 -3.15307414e-09 8.77916962e-10] [ 1.23612793e-08 3.15307414e-09 8.77916962e-10] [-1.23612793e-08 3.15307414e-09 8.77916962e-10] [ 1.23612793e-08 -3.15307414e-09 8.77916962e-10] [-1.23612793e-08 -3.15307414e-09 8.77916962e-10] [ 1.23612793e-08 3.15307414e-09 8.77916962e-10] [-1.23612793e-08 3.15307414e-09 8.77916962e-10] [ 1.23612793e-08 -3.15307414e-09 8.77916962e-10] [ 1.22565462e-09 1.35599026e-10 4.34882467e-09] [-1.22565462e-09 -1.35599026e-10 4.34882467e-09] [ 1.22565462e-09 -1.35599026e-10 4.34882467e-09] [-1.22565462e-09 1.35599026e-10 4.34882467e-09] [ 1.22565462e-09 1.35599026e-10 4.34882467e-09] [-1.22565462e-09 -1.35599026e-10 4.34882467e-09] [ 1.22565462e-09 -1.35599026e-10 4.34882467e-09] [-1.22565462e-09 1.35599026e-10 4.34882467e-09]] stress = [ 4.36668994e-10 -1.04373438e-10 3.20484936e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.590238784718572 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_oC32_40_c_3c, while relaxed is AB3_oC16_38_d_cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.