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 12:30:05 235.988208 357.888872 BFGS: 1 12:30:05 62.484195 150.748195 BFGS: 2 12:30:05 11.534799 144.204880 BFGS: 3 12:30:06 -12.260450 132.609229 BFGS: 4 12:30:06 -40.138205 113.403203 BFGS: 5 12:30:06 -68.409011 89.672006 BFGS: 6 12:30:07 -87.957339 72.528503 BFGS: 7 12:30:07 -102.987322 58.578683 BFGS: 8 12:30:07 -115.903358 46.355678 BFGS: 9 12:30:08 -127.036471 35.836121 BFGS: 10 12:30:08 -136.770935 27.068401 BFGS: 11 12:30:09 -145.672665 20.046005 BFGS: 12 12:30:09 -153.217961 15.342277 BFGS: 13 12:30:10 -160.108566 11.843641 BFGS: 14 12:30:10 -165.607055 9.083473 BFGS: 15 12:30:10 -167.174056 7.255904 BFGS: 16 12:30:11 -168.466874 6.285143 BFGS: 17 12:30:11 -169.626840 5.524623 BFGS: 18 12:30:12 -170.733533 4.986863 BFGS: 19 12:30:12 -171.805298 4.557325 BFGS: 20 12:30:12 -172.870138 4.170712 BFGS: 21 12:30:13 -174.012741 4.096152 BFGS: 22 12:30:13 -175.257825 3.770837 BFGS: 23 12:30:14 -176.547048 3.787115 BFGS: 24 12:30:14 -177.936878 3.967771 BFGS: 25 12:30:15 -179.460011 4.223980 BFGS: 26 12:30:15 -181.154423 4.564044 BFGS: 27 12:30:15 -183.060456 5.002967 BFGS: 28 12:30:16 -185.233748 5.560687 BFGS: 29 12:30:16 -187.746405 6.258218 BFGS: 30 12:30:17 -190.701001 7.114527 BFGS: 31 12:30:17 -194.219586 8.123275 BFGS: 32 12:30:17 -198.431502 9.187044 BFGS: 33 12:30:18 -203.348676 9.966845 BFGS: 34 12:30:18 -208.577157 9.555193 BFGS: 35 12:30:19 -213.202972 7.162618 BFGS: 36 12:30:19 -215.562753 6.093268 BFGS: 37 12:30:19 -217.314869 6.103788 BFGS: 38 12:30:20 -219.125426 6.152929 BFGS: 39 12:30:20 -221.596604 8.341785 BFGS: 40 12:30:20 -225.106534 10.621949 BFGS: 41 12:30:21 -229.566513 12.433179 BFGS: 42 12:30:21 -234.620132 12.305200 BFGS: 43 12:30:21 -238.268226 5.846807 BFGS: 44 12:30:22 -239.372061 6.528334 BFGS: 45 12:30:22 -240.429352 6.793905 BFGS: 46 12:30:23 -241.506828 6.907378 BFGS: 47 12:30:23 -242.591135 6.909822 BFGS: 48 12:30:23 -243.669823 6.855613 BFGS: 49 12:30:24 -244.735364 6.755746 BFGS: 50 12:30:24 -245.782171 6.623481 BFGS: 51 12:30:25 -246.806833 6.461907 BFGS: 52 12:30:25 -247.771648 6.280177 BFGS: 53 12:30:26 -248.677216 6.073111 BFGS: 54 12:30:26 -249.526380 5.846421 BFGS: 55 12:30:26 -250.321964 5.600762 BFGS: 56 12:30:27 -251.065925 5.333146 BFGS: 57 12:30:27 -251.760089 5.053227 BFGS: 58 12:30:28 -252.409136 5.051506 BFGS: 59 12:30:28 -253.014757 5.175408 BFGS: 60 12:30:29 -253.580497 5.255763 BFGS: 61 12:30:29 -254.110108 5.296857 BFGS: 62 12:30:30 -254.607199 5.303392 BFGS: 63 12:30:30 -255.075041 5.281730 BFGS: 64 12:30:31 -255.516878 5.233256 BFGS: 65 12:30:31 -255.934372 5.163043 BFGS: 66 12:30:32 -256.329444 5.075095 BFGS: 67 12:30:32 -256.704308 4.971673 BFGS: 68 12:30:32 -257.060438 4.853837 BFGS: 69 12:30:33 -257.398996 4.728026 BFGS: 70 12:30:33 -257.721788 4.593319 BFGS: 71 12:30:34 -258.029804 4.452316 BFGS: 72 12:30:34 -258.325079 4.305481 BFGS: 73 12:30:35 -258.608702 4.152952 BFGS: 74 12:30:35 -258.881841 3.995869 BFGS: 75 12:30:36 -259.145817 3.834878 BFGS: 76 12:30:36 -259.401853 3.670685 BFGS: 77 12:30:37 -259.651102 3.503564 BFGS: 78 12:30:37 -259.894779 3.333493 BFGS: 79 12:30:38 -260.134085 3.162166 BFGS: 80 12:30:38 -260.370169 2.989202 BFGS: 81 12:30:39 -260.599758 2.818734 BFGS: 82 12:30:40 -260.823653 2.650842 BFGS: 83 12:30:40 -261.043235 2.564255 BFGS: 84 12:30:41 -261.259436 2.515620 BFGS: 85 12:30:42 -261.473158 2.483864 BFGS: 86 12:30:42 -261.685536 2.489577 BFGS: 87 12:30:43 -261.896713 2.497109 BFGS: 88 12:30:44 -262.107530 2.504486 BFGS: 89 12:30:44 -262.318404 2.512600 BFGS: 90 12:30:45 -262.529938 2.521668 BFGS: 91 12:30:45 -262.742456 2.531947 BFGS: 92 12:30:46 -262.956023 2.544274 BFGS: 93 12:30:47 -263.171004 2.558574 BFGS: 94 12:30:47 -263.387612 2.573829 BFGS: 95 12:30:48 -263.605354 2.590605 BFGS: 96 12:30:48 -263.824497 2.609531 BFGS: 97 12:30:49 -264.045097 2.631467 BFGS: 98 12:30:50 -264.268686 2.652800 BFGS: 99 12:30:50 -264.488474 2.677716 BFGS: 100 12:30:51 -264.683746 2.699241 BFGS: 101 12:30:51 -265.119367 2.669987 BFGS: 102 12:30:52 -265.842723 3.292680 BFGS: 103 12:30:52 -266.253881 3.356081 BFGS: 104 12:30:53 -266.682848 3.436240 BFGS: 105 12:30:54 -267.120702 3.491657 BFGS: 106 12:30:54 -267.573118 3.535590 BFGS: 107 12:30:55 -268.033521 3.570391 BFGS: 108 12:30:56 -268.504159 3.597914 BFGS: 109 12:30:57 -268.984386 3.619735 BFGS: 110 12:30:57 -269.473871 3.637734 BFGS: 111 12:30:58 -269.978184 3.660156 BFGS: 112 12:30:59 -270.486495 3.669482 BFGS: 113 12:30:59 -271.004879 3.685339 BFGS: 114 12:31:00 -271.535581 3.698446 BFGS: 115 12:31:01 -272.075916 3.705761 BFGS: 116 12:31:01 -272.624056 3.713673 BFGS: 117 12:31:02 -273.181209 3.721053 BFGS: 118 12:31:02 -273.748368 3.729117 BFGS: 119 12:31:03 -274.326398 3.737880 BFGS: 120 12:31:04 -274.915251 3.745554 BFGS: 121 12:31:05 -275.516107 3.754043 BFGS: 122 12:31:05 -276.129997 3.764754 BFGS: 123 12:31:06 -276.752332 3.773984 BFGS: 124 12:31:07 -277.386631 3.804568 BFGS: 125 12:31:07 -278.037018 3.902145 BFGS: 126 12:31:08 -278.695620 3.991362 BFGS: 127 12:31:09 -279.367906 4.112293 BFGS: 128 12:31:09 -280.049552 4.204131 BFGS: 129 12:31:10 -280.745516 4.303248 BFGS: 130 12:31:11 -281.453778 4.402023 BFGS: 131 12:31:11 -282.178145 4.507125 BFGS: 132 12:31:12 -282.912746 4.605406 BFGS: 133 12:31:13 -283.662576 4.709608 BFGS: 134 12:31:14 -284.425263 4.816946 BFGS: 135 12:31:15 -285.203494 4.929454 BFGS: 136 12:31:15 -285.995303 5.039750 BFGS: 137 12:31:16 -286.803311 5.152163 BFGS: 138 12:31:17 -287.626622 5.262218 BFGS: 139 12:31:18 -288.466391 5.378271 BFGS: 140 12:31:18 -289.322057 5.492331 BFGS: 141 12:31:19 -290.195409 5.610027 BFGS: 142 12:31:20 -291.086254 5.731295 BFGS: 143 12:31:21 -291.996648 5.855778 BFGS: 144 12:31:22 -292.924165 5.979097 BFGS: 145 12:31:23 -293.873999 6.105193 BFGS: 146 12:31:23 -294.843829 6.233545 BFGS: 147 12:31:24 -295.836067 6.365463 BFGS: 148 12:31:25 -296.852492 6.499714 BFGS: 149 12:31:26 -297.892067 6.636018 BFGS: 150 12:31:26 -298.957868 6.780731 BFGS: 151 12:31:27 -300.048874 6.922093 BFGS: 152 12:31:28 -301.170686 7.068674 BFGS: 153 12:31:29 -302.328834 7.221954 BFGS: 154 12:31:30 -303.517254 7.376112 BFGS: 155 12:31:30 -304.741778 7.536200 BFGS: 156 12:31:31 -306.005891 7.703209 BFGS: 157 12:31:32 -307.312677 7.870901 BFGS: 158 12:31:33 -308.667488 8.049905 BFGS: 159 12:31:34 -310.073614 8.228158 BFGS: 160 12:31:35 -311.540748 8.413213 BFGS: 161 12:31:36 -313.076118 8.607788 BFGS: 162 12:31:37 -314.688578 8.806366 BFGS: 163 12:31:38 -316.391746 9.014963 BFGS: 164 12:31:39 -318.197236 9.228480 BFGS: 165 12:31:40 -320.125892 9.456459 BFGS: 166 12:31:41 -322.190050 9.688934 BFGS: 167 12:31:41 -324.407880 9.920854 BFGS: 168 12:31:42 -326.792554 10.152438 BFGS: 169 12:31:43 -329.349175 10.369389 BFGS: 170 12:31:44 -332.083500 10.575563 BFGS: 171 12:31:45 -335.004338 10.764646 BFGS: 172 12:31:46 -338.146186 10.940979 BFGS: 173 12:31:46 -341.574173 11.097540 BFGS: 174 12:31:47 -345.394028 11.221232 BFGS: 175 12:31:48 -349.573260 11.288400 BFGS: 176 12:31:49 -352.804347 11.274726 BFGS: 177 12:31:50 -355.016763 11.233748 BFGS: 178 12:31:51 -356.821000 11.185290 BFGS: 179 12:31:52 -358.461994 11.136956 BFGS: 180 12:31:53 -360.015704 11.080722 BFGS: 181 12:31:53 -361.514153 11.027722 BFGS: 182 12:31:54 -362.968269 10.967350 BFGS: 183 12:31:55 -364.388736 10.906785 BFGS: 184 12:31:56 -365.784689 10.841966 BFGS: 185 12:31:57 -367.159396 10.779308 BFGS: 186 12:31:58 -368.520743 10.711585 BFGS: 187 12:31:58 -369.870078 10.646664 BFGS: 188 12:32:00 -371.215025 10.572032 BFGS: 189 12:32:00 -372.554301 10.505618 BFGS: 190 12:32:01 -373.895932 10.421950 BFGS: 191 12:32:02 -375.234977 10.355088 BFGS: 192 12:32:03 -376.583001 10.281827 BFGS: 193 12:32:04 -377.932479 10.203316 BFGS: 194 12:32:05 -379.291984 10.107927 BFGS: 195 12:32:06 -380.661711 10.016380 BFGS: 196 12:32:07 -382.044026 9.920735 BFGS: 197 12:32:08 -383.437356 9.817689 BFGS: 198 12:32:09 -384.853280 9.706728 BFGS: 199 12:32:10 -386.281008 9.597696 BFGS: 200 12:32:11 -387.703457 9.481170 BFGS: 201 12:32:12 -389.127705 9.360342 BFGS: 202 12:32:13 -390.542868 9.231939 BFGS: 203 12:32:14 -391.960555 9.128706 BFGS: 204 12:32:15 -393.370862 9.203007 BFGS: 205 12:32:16 -394.783774 9.281235 BFGS: 206 12:32:18 -396.191200 9.352144 BFGS: 207 12:32:19 -397.605651 9.425725 BFGS: 208 12:32:20 -399.013165 9.506555 BFGS: 209 12:32:21 -400.420077 9.577459 BFGS: 210 12:32:22 -401.836362 9.653944 BFGS: 211 12:32:23 -403.246397 9.718401 BFGS: 212 12:32:24 -404.675066 9.786404 BFGS: 213 12:32:25 -406.097906 9.856991 BFGS: 214 12:32:26 -407.538639 9.927257 BFGS: 215 12:32:27 -408.977159 9.996212 BFGS: 216 12:32:27 -410.422452 10.065381 BFGS: 217 12:32:29 -411.866554 10.127224 BFGS: 218 12:32:30 -413.317870 10.191449 BFGS: 219 12:32:31 -414.768538 10.354697 BFGS: 220 12:32:32 -416.222282 10.602583 BFGS: 221 12:32:33 -417.680724 10.847304 BFGS: 222 12:32:34 -419.137992 11.094532 BFGS: 223 12:32:35 -420.596616 11.338699 BFGS: 224 12:32:36 -422.049825 11.585312 BFGS: 225 12:32:37 -423.505680 11.825238 BFGS: 226 12:32:38 -424.954902 12.068554 BFGS: 227 12:32:39 -426.406122 12.301288 BFGS: 228 12:32:40 -427.846009 12.537246 BFGS: 229 12:32:41 -429.287470 12.758042 BFGS: 230 12:32:42 -430.720498 12.983849 BFGS: 231 12:32:43 -432.151835 13.192710 BFGS: 232 12:32:44 -433.568611 13.404093 BFGS: 233 12:32:45 -434.975839 13.603514 BFGS: 234 12:32:46 -436.373774 13.793107 BFGS: 235 12:32:47 -437.757651 13.975437 BFGS: 236 12:32:48 -439.130832 14.143595 BFGS: 237 12:32:49 -440.481610 14.311663 BFGS: 238 12:32:50 -441.829284 14.445371 BFGS: 239 12:32:51 -443.141766 14.599117 BFGS: 240 12:32:52 -444.452520 14.708177 BFGS: 241 12:32:53 -445.727614 14.841549 BFGS: 242 12:32:54 -447.002154 14.927156 BFGS: 243 12:32:55 -448.240505 15.036787 BFGS: 244 12:32:56 -449.475746 15.101809 BFGS: 245 12:32:57 -450.673490 15.191918 BFGS: 246 12:32:58 -451.870269 15.235883 BFGS: 247 12:32:59 -453.029182 15.313855 BFGS: 248 12:33:00 -454.190290 15.336246 BFGS: 249 12:33:01 -455.311345 15.403013 BFGS: 250 12:33:03 -456.441088 15.401110 BFGS: 251 12:33:04 -457.531189 15.453005 BFGS: 252 12:33:05 -458.630798 15.436854 BFGS: 253 12:33:06 -459.695894 15.467915 BFGS: 254 12:33:07 -460.767216 15.442231 BFGS: 255 12:33:08 -461.811784 15.448936 BFGS: 256 12:33:08 -462.858599 15.412167 BFGS: 257 12:33:09 -463.885449 15.393435 BFGS: 258 12:33:11 -464.911829 15.340701 BFGS: 259 12:33:12 -465.923074 15.294809 BFGS: 260 12:33:13 -466.932563 15.220285 BFGS: 261 12:33:14 -467.932793 15.141543 BFGS: 262 12:33:15 -468.929526 15.039570 BFGS: 263 12:33:16 -469.916881 14.927106 BFGS: 264 12:33:17 -470.900074 14.788528 BFGS: 265 12:33:17 -471.875645 14.633403 BFGS: 266 12:33:18 -472.845864 14.456631 BFGS: 267 12:33:19 -473.809148 14.251261 BFGS: 268 12:33:20 -474.768200 14.024293 BFGS: 269 12:33:21 -475.721500 13.761467 BFGS: 270 12:33:22 -476.670599 13.481240 BFGS: 271 12:33:23 -477.618060 13.154274 BFGS: 272 12:33:24 -478.564166 12.835368 BFGS: 273 12:33:25 -479.515479 12.636856 BFGS: 274 12:33:27 -480.467622 12.231827 BFGS: 275 12:33:28 -481.447549 12.318579 BFGS: 276 12:33:29 -482.444513 12.101882 BFGS: 277 12:33:30 -483.507556 12.317456 BFGS: 278 12:33:31 -484.647076 12.746451 BFGS: 279 12:33:32 -485.679015 13.069396 BFGS: 280 12:33:33 -486.635910 13.499146 BFGS: 281 12:33:34 -487.568133 13.910508 BFGS: 282 12:33:35 -488.380106 14.322074 BFGS: 283 12:33:36 -489.122940 14.653926 BFGS: 284 12:33:37 -489.819303 14.930025 BFGS: 285 12:33:38 -490.491945 15.115415 BFGS: 286 12:33:39 -491.151412 15.217508 BFGS: 287 12:33:41 -491.805508 15.218510 BFGS: 288 12:33:42 -492.452442 15.162582 BFGS: 289 12:33:43 -493.101056 15.018250 BFGS: 290 12:33:44 -493.749545 14.822833 BFGS: 291 12:33:45 -494.397748 14.547307 BFGS: 292 12:33:46 -495.047966 14.214153 BFGS: 293 12:33:47 -495.699875 13.832210 BFGS: 294 12:33:48 -496.353686 13.401486 BFGS: 295 12:33:49 -497.008525 12.923238 BFGS: 296 12:33:50 -497.658721 12.410262 BFGS: 297 12:33:51 -498.304778 11.850161 BFGS: 298 12:33:52 -498.938174 11.246256 BFGS: 299 12:33:53 -499.550140 10.581733 BFGS: 300 12:33:54 -500.123288 9.846277 BFGS: 301 12:33:55 -500.566252 9.459516 BFGS: 302 12:33:56 -500.847531 9.215984 BFGS: 303 12:33:56 -501.009812 8.903633 BFGS: 304 12:33:57 -501.105267 8.566495 BFGS: 305 12:33:58 -501.183045 8.264104 BFGS: 306 12:33:59 -501.271573 8.102121 BFGS: 307 12:34:01 -501.361870 8.166041 BFGS: 308 12:34:02 -501.442747 8.521562 BFGS: 309 12:34:03 -501.497768 9.088900 BFGS: 310 12:34:04 -501.532523 9.580874 BFGS: 311 12:34:04 -501.562871 9.985726 BFGS: 312 12:34:05 -501.588784 10.147583 BFGS: 313 12:34:06 -501.612329 10.063598 BFGS: 314 12:34:07 -501.626994 9.803023 BFGS: 315 12:34:08 -501.635126 9.592390 BFGS: 316 12:34:09 -501.642085 9.436243 BFGS: 317 12:34:10 -501.653068 9.302982 BFGS: 318 12:34:11 -501.672887 9.179049 BFGS: 319 12:34:12 -501.702887 9.140631 BFGS: 320 12:34:13 -501.731250 9.200303 BFGS: 321 12:34:14 -501.746700 9.293425 BFGS: 322 12:34:15 -501.754253 9.303603 BFGS: 323 12:34:16 -501.759145 9.252887 BFGS: 324 12:34:17 -501.764378 9.142989 BFGS: 325 12:34:17 -501.769467 9.030997 BFGS: 326 12:34:18 -501.772630 8.990978 BFGS: 327 12:34:19 -501.774227 9.030028 BFGS: 328 12:34:20 -501.775201 9.094292 BFGS: 329 12:34:21 -501.775847 9.163260 BFGS: 330 12:34:22 -501.776259 9.208603 BFGS: 331 12:34:23 -501.776507 9.227850 BFGS: 332 12:34:24 -501.776647 9.223076 BFGS: 333 12:34:24 -501.776725 9.208379 BFGS: 334 12:34:25 -501.776767 9.190963 BFGS: 335 12:34:26 -501.776789 9.177282 BFGS: 336 12:34:27 -501.776800 9.168670 BFGS: 337 12:34:28 -501.776805 9.164079 BFGS: 338 12:34:29 -501.776807 9.162243 BFGS: 339 12:34:30 -501.776807 9.161409 BFGS: 340 12:34:30 -501.776808 9.161389 BFGS: 341 12:34:31 -501.776808 9.161773 BFGS: 342 12:34:32 -501.776809 9.162084 BFGS: 343 12:34:33 -501.776812 9.163143 BFGS: 344 12:34:34 -501.776819 9.164619 BFGS: 345 12:34:34 -501.776837 9.167372 BFGS: 346 12:34:35 -501.776886 9.171701 BFGS: 347 12:34:36 -501.777012 9.178992 BFGS: 348 12:34:37 -501.777343 9.190783 BFGS: 349 12:34:38 -501.778211 9.210325 BFGS: 350 12:34:39 -501.780480 9.242531 BFGS: 351 12:34:40 -501.786420 9.296632 BFGS: 352 12:34:40 -501.801966 9.388864 BFGS: 353 12:34:41 -501.843024 9.550851 BFGS: 354 12:34:42 -501.950741 9.857344 BFGS: 355 12:34:43 -502.217705 10.371886 BFGS: 356 12:34:43 -502.926021 11.458423 BFGS: 357 12:34:44 -503.927449 12.580943 BFGS: 358 12:34:45 -505.209222 13.760719 BFGS: 359 12:34:46 -506.666787 14.974503 BFGS: 360 12:34:46 -508.251071 16.204637 BFGS: 361 12:34:47 -509.946389 17.441039 BFGS: 362 12:34:48 -511.725440 18.635200 BFGS: 363 12:34:48 -513.574456 19.717399 BFGS: 364 12:34:49 -515.480965 20.693591 BFGS: 365 12:34:50 -517.501878 21.253537 BFGS: 366 12:34:51 -519.341735 22.216118 BFGS: 367 12:34:52 -521.448600 22.403729 BFGS: 368 12:34:53 -523.881167 22.360350 BFGS: 369 12:34:54 -526.819576 21.886051 BFGS: 370 12:34:55 -530.431314 21.055994 BFGS: 371 12:34:55 -535.028222 19.441610 BFGS: 372 12:34:56 -540.233066 17.196465 BFGS: 373 12:34:57 -545.514666 13.714303 BFGS: 374 12:34:58 -550.521012 10.446435 BFGS: 375 12:34:59 -554.775106 7.206662 BFGS: 376 12:35:00 -557.614984 5.849820 BFGS: 377 12:35:01 -559.320578 5.390751 BFGS: 378 12:35:01 -560.959442 5.101806 BFGS: 379 12:35:02 -562.031490 4.958983 BFGS: 380 12:35:02 -563.078783 4.750165 BFGS: 381 12:35:03 -563.906249 4.592143 BFGS: 382 12:35:04 -564.709358 4.382076 BFGS: 383 12:35:05 -565.401632 4.202992 BFGS: 384 12:35:06 -566.066562 3.999103 BFGS: 385 12:35:07 -566.665898 3.827361 BFGS: 386 12:35:07 -567.241832 3.662352 BFGS: 387 12:35:08 -567.784195 3.533745 BFGS: 388 12:35:09 -568.312814 3.433155 BFGS: 389 12:35:10 -568.821523 3.390796 BFGS: 390 12:35:11 -569.322343 3.650677 BFGS: 391 12:35:12 -569.813247 4.002636 BFGS: 392 12:35:13 -570.303545 4.392431 BFGS: 393 12:35:14 -570.788572 4.801655 BFGS: 394 12:35:15 -571.278820 5.239415 BFGS: 395 12:35:16 -571.772139 5.691574 BFGS: 396 12:35:17 -572.270656 6.169924 BFGS: 397 12:35:18 -572.773537 6.654905 BFGS: 398 12:35:19 -573.283488 7.165898 BFGS: 399 12:35:20 -573.799140 7.686283 BFGS: 400 12:35:20 -574.322336 8.224092 BFGS: 401 12:35:21 -574.849958 8.766191 BFGS: 402 12:35:22 -575.385326 9.327021 BFGS: 403 12:35:23 -575.924346 9.890313 BFGS: 404 12:35:24 -576.470701 10.467714 BFGS: 405 12:35:25 -577.020398 11.044216 BFGS: 406 12:35:26 -577.576294 11.631722 BFGS: 407 12:35:27 -578.130540 12.221589 BFGS: 408 12:35:27 -578.696805 12.817395 BFGS: 409 12:35:28 -579.263962 13.400999 BFGS: 410 12:35:29 -579.836554 13.989311 BFGS: 411 12:35:30 -580.408162 14.561739 BFGS: 412 12:35:31 -580.983709 15.207469 BFGS: 413 12:35:32 -581.559790 16.017838 BFGS: 414 12:35:33 -582.139466 16.829934 BFGS: 415 12:35:33 -582.714804 17.641312 BFGS: 416 12:35:34 -583.292748 18.447007 BFGS: 417 12:35:35 -583.862694 19.241651 BFGS: 418 12:35:36 -584.435636 20.016042 BFGS: 419 12:35:37 -584.993720 20.768705 BFGS: 420 12:35:38 -585.553111 21.493291 BFGS: 421 12:35:39 -586.097242 22.174052 BFGS: 422 12:35:40 -586.640228 22.815647 BFGS: 423 12:35:40 -587.164499 23.394247 BFGS: 424 12:35:41 -587.688099 23.922325 BFGS: 425 12:35:42 -588.190439 24.372551 BFGS: 426 12:35:43 -588.695485 24.763231 BFGS: 427 12:35:43 -589.183247 25.069746 BFGS: 428 12:35:44 -589.680524 25.307258 BFGS: 429 12:35:45 -590.172852 25.457033 BFGS: 430 12:35:46 -590.673419 25.544768 BFGS: 431 12:35:47 -591.179325 25.549629 BFGS: 432 12:35:48 -591.696379 25.494186 BFGS: 433 12:35:49 -592.224246 25.385289 BFGS: 434 12:35:49 -592.770680 25.208798 BFGS: 435 12:35:50 -593.330985 24.986037 BFGS: 436 12:35:51 -593.908216 24.720218 BFGS: 437 12:35:52 -594.493201 24.423744 BFGS: 438 12:35:53 -595.093644 24.094312 BFGS: 439 12:35:54 -595.706429 23.738090 BFGS: 440 12:35:55 -596.326397 23.365938 BFGS: 441 12:35:56 -596.947839 22.980638 BFGS: 442 12:35:57 -597.569139 22.588574 BFGS: 443 12:35:58 -598.188544 22.192996 BFGS: 444 12:35:59 -598.807570 21.791490 BFGS: 445 12:36:00 -599.419318 21.395301 BFGS: 446 12:36:01 -600.027806 21.006620 BFGS: 447 12:36:02 -600.659924 20.599649 BFGS: 448 12:36:03 -601.321210 20.181551 BFGS: 449 12:36:04 -601.998231 19.767297 BFGS: 450 12:36:05 -602.703703 19.348391 BFGS: 451 12:36:06 -603.449308 18.925671 BFGS: 452 12:36:07 -604.196467 18.520230 BFGS: 453 12:36:08 -604.970819 18.117532 BFGS: 454 12:36:09 -605.738924 17.746839 BFGS: 455 12:36:10 -606.512206 17.388595 BFGS: 456 12:36:12 -607.272316 17.064454 BFGS: 457 12:36:13 -608.026321 16.742275 BFGS: 458 12:36:14 -608.780581 16.429084 BFGS: 459 12:36:15 -609.542314 16.097847 BFGS: 460 12:36:16 -610.304426 15.765656 BFGS: 461 12:36:17 -611.071225 15.402721 BFGS: 462 12:36:18 -611.834838 15.013572 BFGS: 463 12:36:19 -612.593863 14.578029 BFGS: 464 12:36:20 -613.356086 14.076119 BFGS: 465 12:36:21 -614.130945 13.460154 BFGS: 466 12:36:22 -614.965895 12.666849 BFGS: 467 12:36:23 -616.031347 11.409221 BFGS: 468 12:36:24 -617.131219 11.066359 BFGS: 469 12:36:25 -618.576588 10.704343 BFGS: 470 12:36:26 -619.856186 10.641106 BFGS: 471 12:36:27 -620.975089 9.908838 BFGS: 472 12:36:28 -622.226673 9.559529 BFGS: 473 12:36:29 -623.329205 7.985059 BFGS: 474 12:36:30 -624.260906 7.160015 BFGS: 475 12:36:30 -625.124984 4.619469 BFGS: 476 12:36:31 -625.497585 3.392128 BFGS: 477 12:36:32 -625.692510 2.553983 BFGS: 478 12:36:32 -625.839130 2.160055 BFGS: 479 12:36:33 -625.977271 2.152647 BFGS: 480 12:36:34 -626.060289 2.050375 BFGS: 481 12:36:34 -626.160110 1.864225 BFGS: 482 12:36:35 -626.301700 1.515747 BFGS: 483 12:36:36 -626.474345 0.979403 BFGS: 484 12:36:36 -626.606928 0.706139 BFGS: 485 12:36:37 -626.760220 1.366142 BFGS: 486 12:36:38 -626.814490 1.066967 BFGS: 487 12:36:39 -626.847248 0.623818 BFGS: 488 12:36:40 -626.877231 0.304116 BFGS: 489 12:36:41 -626.885288 0.217378 BFGS: 490 12:36:42 -626.887430 0.069098 BFGS: 491 12:36:43 -626.887612 0.021056 BFGS: 492 12:36:44 -626.887637 0.009910 BFGS: 493 12:36:44 -626.887641 0.002409 BFGS: 494 12:36:45 -626.887641 0.000465 BFGS: 495 12:36:46 -626.887641 0.000138 BFGS: 496 12:36:47 -626.887641 0.000029 BFGS: 497 12:36:48 -626.887641 0.000005 BFGS: 498 12:36:49 -626.887641 0.000002 BFGS: 499 12:36:50 -626.887641 0.000001 BFGS: 500 12:36:51 -626.887641 0.000000 BFGS: 501 12:36:52 -626.887641 0.000000 BFGS: 502 12:36:53 -626.887641 0.000000 BFGS: 503 12:36:54 -626.887641 0.000000 BFGS: 504 12:36:55 -626.887641 0.000000 Minimization converged after 504 steps. Maximum force component: 1.22820032436591e-08 eV/Angstrom Maximum stress component: 4.403823329842954e-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 9.58252750e-01] [5.00000000e-01 6.41543018e-01 9.58252750e-01] [7.97905490e-13 6.41543018e-01 9.58252750e-01] [1.00000000e+00 3.58456982e-01 9.58252750e-01] [5.00000000e-01 8.58456982e-01 4.58252750e-01] [5.00000000e-01 1.41543018e-01 4.58252750e-01] [7.97897838e-13 1.41543018e-01 4.58252750e-01] [1.00000000e+00 8.58456982e-01 4.58252750e-01] [8.73773648e-01 3.57422236e-01 4.59546770e-01] [1.26226352e-01 6.42577764e-01 4.59546770e-01] [3.73773648e-01 6.42577764e-01 4.59546770e-01] [6.26226352e-01 3.57422236e-01 4.59546770e-01] [8.73773648e-01 8.57422236e-01 9.59546770e-01] [1.26226352e-01 1.42577764e-01 9.59546770e-01] [3.73773648e-01 1.42577764e-01 9.59546770e-01] [6.26226352e-01 8.57422236e-01 9.59546770e-01] [8.74872305e-01 5.00000000e-01 3.72676016e-01] [1.25127695e-01 5.00000000e-01 3.72676016e-01] [3.74872305e-01 5.00000000e-01 3.72676016e-01] [6.25127695e-01 5.00000000e-01 3.72676016e-01] [8.74872305e-01 6.18616269e-13 8.72676016e-01] [1.25127695e-01 1.00000000e+00 8.72676016e-01] [3.74872305e-01 1.00000000e+00 8.72676016e-01] [6.25127695e-01 6.18616269e-13 8.72676016e-01] [1.26226352e-01 3.57422236e-01 4.59546770e-01] [8.73773648e-01 6.42577764e-01 4.59546770e-01] [6.26226352e-01 6.42577764e-01 4.59546770e-01] [3.73773648e-01 3.57422236e-01 4.59546770e-01] [1.26226352e-01 8.57422236e-01 9.59546770e-01] [8.73773648e-01 1.42577764e-01 9.59546770e-01] [6.26226352e-01 1.42577764e-01 9.59546770e-01] [3.73773648e-01 8.57422236e-01 9.59546770e-01]] cellpar = Cell([5.130211520649131, 8.730195367703574, 3.7049275130992396]) forces = [[-1.22998971e-09 -1.93711474e-09 -7.13071642e-09] [ 1.22998971e-09 1.93711474e-09 -7.13071642e-09] [-1.22998971e-09 1.93711474e-09 -7.13071642e-09] [ 1.22998971e-09 -1.93711474e-09 -7.13071642e-09] [-1.22998971e-09 -1.93711474e-09 -7.13071642e-09] [ 1.22998971e-09 1.93711474e-09 -7.13071642e-09] [-1.22998971e-09 1.93711474e-09 -7.13071642e-09] [ 1.22998971e-09 -1.93711474e-09 -7.13071642e-09] [-3.58581226e-09 3.24341374e-09 1.88389820e-09] [ 3.58581226e-09 -3.24341374e-09 1.88389820e-09] [-3.58581226e-09 -3.24341374e-09 1.88389820e-09] [ 3.58581226e-09 3.24341374e-09 1.88389820e-09] [-3.58581226e-09 3.24341374e-09 1.88389820e-09] [ 3.58581226e-09 -3.24341374e-09 1.88389820e-09] [-3.58581226e-09 -3.24341374e-09 1.88389820e-09] [ 3.58581226e-09 3.24341374e-09 1.88389820e-09] [-1.22820032e-08 -3.20950823e-09 9.07399432e-10] [ 1.22820032e-08 3.20950823e-09 9.07399432e-10] [-1.22820032e-08 3.20950823e-09 9.07399432e-10] [ 1.22820032e-08 -3.20950823e-09 9.07399432e-10] [-1.22820032e-08 -3.20950823e-09 9.07399432e-10] [ 1.22820032e-08 3.20950823e-09 9.07399432e-10] [-1.22820032e-08 3.20950823e-09 9.07399432e-10] [ 1.22820032e-08 -3.20950823e-09 9.07399432e-10] [ 1.30004817e-09 1.74831406e-10 4.33941769e-09] [-1.30004817e-09 -1.74831406e-10 4.33941769e-09] [ 1.30004817e-09 -1.74831406e-10 4.33941769e-09] [-1.30004817e-09 1.74831406e-10 4.33941769e-09] [ 1.30004817e-09 1.74831406e-10 4.33941769e-09] [-1.30004817e-09 -1.74831406e-10 4.33941769e-09] [ 1.30004817e-09 -1.74831406e-10 4.33941769e-09] [-1.30004817e-09 1.74831406e-10 4.33941769e-09]] stress = [ 4.40382333e-10 -1.02246247e-10 3.19516565e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.590238784718583 =============================================== 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.