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 09:09:18 235.988208 357.8889 BFGS: 1 09:09:18 62.484195 150.7482 BFGS: 2 09:09:18 11.534799 144.2049 BFGS: 3 09:09:18 -12.260450 132.6092 BFGS: 4 09:09:18 -40.138205 113.4032 BFGS: 5 09:09:18 -68.409011 89.6720 BFGS: 6 09:09:18 -87.957339 72.5285 BFGS: 7 09:09:18 -102.987322 58.5787 BFGS: 8 09:09:18 -115.903358 46.3557 BFGS: 9 09:09:18 -127.036471 35.8361 BFGS: 10 09:09:19 -136.770935 27.0684 BFGS: 11 09:09:19 -145.672665 20.0460 BFGS: 12 09:09:19 -153.217961 15.3423 BFGS: 13 09:09:19 -160.108566 11.8436 BFGS: 14 09:09:19 -165.607055 9.0835 BFGS: 15 09:09:19 -167.174056 7.2559 BFGS: 16 09:09:19 -168.466874 6.2851 BFGS: 17 09:09:19 -169.626840 5.5246 BFGS: 18 09:09:19 -170.733533 4.9869 BFGS: 19 09:09:19 -171.805298 4.5573 BFGS: 20 09:09:19 -172.870138 4.1707 BFGS: 21 09:09:19 -174.012741 4.0962 BFGS: 22 09:09:19 -175.257825 3.7708 BFGS: 23 09:09:19 -176.547048 3.7871 BFGS: 24 09:09:19 -177.936878 3.9678 BFGS: 25 09:09:19 -179.460011 4.2240 BFGS: 26 09:09:19 -181.154423 4.5640 BFGS: 27 09:09:19 -183.060456 5.0030 BFGS: 28 09:09:19 -185.233748 5.5607 BFGS: 29 09:09:19 -187.746405 6.2582 BFGS: 30 09:09:19 -190.701001 7.1145 BFGS: 31 09:09:19 -194.219586 8.1233 BFGS: 32 09:09:20 -198.431502 9.1870 BFGS: 33 09:09:20 -203.348676 9.9668 BFGS: 34 09:09:20 -208.577157 9.5552 BFGS: 35 09:09:20 -213.202972 7.1626 BFGS: 36 09:09:20 -215.562753 6.0933 BFGS: 37 09:09:20 -217.314869 6.1038 BFGS: 38 09:09:20 -219.125426 6.1529 BFGS: 39 09:09:21 -221.596604 8.3418 BFGS: 40 09:09:21 -225.106534 10.6219 BFGS: 41 09:09:21 -229.566513 12.4332 BFGS: 42 09:09:22 -234.620132 12.3052 BFGS: 43 09:09:22 -238.268226 5.8468 BFGS: 44 09:09:22 -239.372061 6.5283 BFGS: 45 09:09:23 -240.429352 6.7939 BFGS: 46 09:09:23 -241.506828 6.9074 BFGS: 47 09:09:23 -242.591135 6.9098 BFGS: 48 09:09:23 -243.669823 6.8556 BFGS: 49 09:09:23 -244.735364 6.7557 BFGS: 50 09:09:23 -245.782171 6.6235 BFGS: 51 09:09:23 -246.806833 6.4619 BFGS: 52 09:09:23 -247.771648 6.2802 BFGS: 53 09:09:24 -248.677216 6.0731 BFGS: 54 09:09:24 -249.526380 5.8464 BFGS: 55 09:09:24 -250.321964 5.6008 BFGS: 56 09:09:24 -251.065925 5.3331 BFGS: 57 09:09:24 -251.760089 5.0532 BFGS: 58 09:09:24 -252.409136 5.0515 BFGS: 59 09:09:24 -253.014757 5.1754 BFGS: 60 09:09:24 -253.580497 5.2558 BFGS: 61 09:09:25 -254.110108 5.2969 BFGS: 62 09:09:25 -254.607199 5.3034 BFGS: 63 09:09:25 -255.075041 5.2817 BFGS: 64 09:09:25 -255.516878 5.2333 BFGS: 65 09:09:26 -255.934372 5.1630 BFGS: 66 09:09:26 -256.329444 5.0751 BFGS: 67 09:09:26 -256.704308 4.9717 BFGS: 68 09:09:26 -257.060438 4.8538 BFGS: 69 09:09:26 -257.398996 4.7280 BFGS: 70 09:09:26 -257.721788 4.5933 BFGS: 71 09:09:26 -258.029804 4.4523 BFGS: 72 09:09:26 -258.325079 4.3055 BFGS: 73 09:09:26 -258.608702 4.1530 BFGS: 74 09:09:27 -258.881841 3.9959 BFGS: 75 09:09:27 -259.145817 3.8349 BFGS: 76 09:09:27 -259.401853 3.6707 BFGS: 77 09:09:27 -259.651102 3.5036 BFGS: 78 09:09:27 -259.894779 3.3335 BFGS: 79 09:09:27 -260.134085 3.1622 BFGS: 80 09:09:27 -260.370169 2.9892 BFGS: 81 09:09:28 -260.599758 2.8187 BFGS: 82 09:09:28 -260.823653 2.6508 BFGS: 83 09:09:28 -261.043235 2.5643 BFGS: 84 09:09:28 -261.259436 2.5156 BFGS: 85 09:09:28 -261.473158 2.4839 BFGS: 86 09:09:28 -261.685536 2.4896 BFGS: 87 09:09:28 -261.896713 2.4971 BFGS: 88 09:09:28 -262.107530 2.5045 BFGS: 89 09:09:29 -262.318404 2.5126 BFGS: 90 09:09:29 -262.529938 2.5217 BFGS: 91 09:09:29 -262.742456 2.5319 BFGS: 92 09:09:29 -262.956023 2.5443 BFGS: 93 09:09:29 -263.171004 2.5586 BFGS: 94 09:09:29 -263.387612 2.5738 BFGS: 95 09:09:29 -263.605354 2.5906 BFGS: 96 09:09:29 -263.824497 2.6095 BFGS: 97 09:09:29 -264.045097 2.6315 BFGS: 98 09:09:30 -264.268686 2.6528 BFGS: 99 09:09:30 -264.488474 2.6777 BFGS: 100 09:09:30 -264.683746 2.6992 BFGS: 101 09:09:30 -265.119367 2.6700 BFGS: 102 09:09:30 -265.842723 3.2927 BFGS: 103 09:09:30 -266.253881 3.3561 BFGS: 104 09:09:30 -266.682848 3.4362 BFGS: 105 09:09:30 -267.120702 3.4917 BFGS: 106 09:09:30 -267.573118 3.5356 BFGS: 107 09:09:31 -268.033521 3.5704 BFGS: 108 09:09:31 -268.504159 3.5979 BFGS: 109 09:09:31 -268.984386 3.6197 BFGS: 110 09:09:31 -269.473871 3.6377 BFGS: 111 09:09:31 -269.978184 3.6602 BFGS: 112 09:09:32 -270.486495 3.6695 BFGS: 113 09:09:32 -271.004879 3.6853 BFGS: 114 09:09:32 -271.535581 3.6984 BFGS: 115 09:09:32 -272.075916 3.7058 BFGS: 116 09:09:32 -272.624056 3.7137 BFGS: 117 09:09:32 -273.181209 3.7211 BFGS: 118 09:09:32 -273.748368 3.7291 BFGS: 119 09:09:32 -274.326398 3.7379 BFGS: 120 09:09:32 -274.915251 3.7456 BFGS: 121 09:09:32 -275.516107 3.7540 BFGS: 122 09:09:33 -276.129997 3.7648 BFGS: 123 09:09:33 -276.752332 3.7740 BFGS: 124 09:09:33 -277.386631 3.8046 BFGS: 125 09:09:33 -278.037018 3.9021 BFGS: 126 09:09:33 -278.695620 3.9914 BFGS: 127 09:09:34 -279.367906 4.1123 BFGS: 128 09:09:34 -280.049552 4.2041 BFGS: 129 09:09:34 -280.745516 4.3032 BFGS: 130 09:09:34 -281.453778 4.4020 BFGS: 131 09:09:34 -282.178145 4.5071 BFGS: 132 09:09:35 -282.912746 4.6054 BFGS: 133 09:09:35 -283.662576 4.7096 BFGS: 134 09:09:35 -284.425263 4.8169 BFGS: 135 09:09:35 -285.203494 4.9295 BFGS: 136 09:09:35 -285.995303 5.0397 BFGS: 137 09:09:35 -286.803311 5.1522 BFGS: 138 09:09:35 -287.626622 5.2622 BFGS: 139 09:09:35 -288.466391 5.3783 BFGS: 140 09:09:36 -289.322057 5.4923 BFGS: 141 09:09:36 -290.195409 5.6100 BFGS: 142 09:09:36 -291.086254 5.7313 BFGS: 143 09:09:36 -291.996648 5.8558 BFGS: 144 09:09:36 -292.924165 5.9791 BFGS: 145 09:09:36 -293.873999 6.1052 BFGS: 146 09:09:36 -294.843829 6.2335 BFGS: 147 09:09:37 -295.836067 6.3655 BFGS: 148 09:09:37 -296.852492 6.4997 BFGS: 149 09:09:37 -297.892067 6.6360 BFGS: 150 09:09:37 -298.957868 6.7807 BFGS: 151 09:09:37 -300.048874 6.9221 BFGS: 152 09:09:37 -301.170686 7.0687 BFGS: 153 09:09:37 -302.328834 7.2220 BFGS: 154 09:09:38 -303.517254 7.3761 BFGS: 155 09:09:38 -304.741778 7.5362 BFGS: 156 09:09:38 -306.005891 7.7032 BFGS: 157 09:09:38 -307.312677 7.8709 BFGS: 158 09:09:38 -308.667488 8.0499 BFGS: 159 09:09:39 -310.073614 8.2282 BFGS: 160 09:09:39 -311.540748 8.4132 BFGS: 161 09:09:39 -313.076118 8.6078 BFGS: 162 09:09:39 -314.688578 8.8064 BFGS: 163 09:09:39 -316.391746 9.0150 BFGS: 164 09:09:39 -318.197236 9.2285 BFGS: 165 09:09:39 -320.125892 9.4565 BFGS: 166 09:09:39 -322.190050 9.6889 BFGS: 167 09:09:39 -324.407880 9.9209 BFGS: 168 09:09:40 -326.792554 10.1524 BFGS: 169 09:09:40 -329.349175 10.3694 BFGS: 170 09:09:40 -332.083500 10.5756 BFGS: 171 09:09:40 -335.004338 10.7646 BFGS: 172 09:09:41 -338.146186 10.9410 BFGS: 173 09:09:41 -341.574173 11.0975 BFGS: 174 09:09:41 -345.394028 11.2212 BFGS: 175 09:09:41 -349.573260 11.2884 BFGS: 176 09:09:42 -352.804347 11.2747 BFGS: 177 09:09:42 -355.016763 11.2337 BFGS: 178 09:09:42 -356.821000 11.1853 BFGS: 179 09:09:43 -358.461994 11.1370 BFGS: 180 09:09:43 -360.015704 11.0807 BFGS: 181 09:09:44 -361.514153 11.0277 BFGS: 182 09:09:44 -362.968269 10.9674 BFGS: 183 09:09:45 -364.388736 10.9068 BFGS: 184 09:09:45 -365.784689 10.8420 BFGS: 185 09:09:46 -367.159396 10.7793 BFGS: 186 09:09:46 -368.520743 10.7116 BFGS: 187 09:09:46 -369.870078 10.6467 BFGS: 188 09:09:47 -371.215025 10.5720 BFGS: 189 09:09:47 -372.554301 10.5056 BFGS: 190 09:09:47 -373.895932 10.4220 BFGS: 191 09:09:47 -375.234977 10.3551 BFGS: 192 09:09:48 -376.583001 10.2818 BFGS: 193 09:09:48 -377.932479 10.2033 BFGS: 194 09:09:48 -379.291984 10.1079 BFGS: 195 09:09:48 -380.661711 10.0164 BFGS: 196 09:09:48 -382.044026 9.9207 BFGS: 197 09:09:49 -383.437356 9.8177 BFGS: 198 09:09:49 -384.853280 9.7067 BFGS: 199 09:09:49 -386.281008 9.5977 BFGS: 200 09:09:50 -387.703457 9.4812 BFGS: 201 09:09:50 -389.127705 9.3603 BFGS: 202 09:09:50 -390.542868 9.2319 BFGS: 203 09:09:51 -391.960555 9.1287 BFGS: 204 09:09:51 -393.370862 9.2030 BFGS: 205 09:09:51 -394.783774 9.2812 BFGS: 206 09:09:51 -396.191200 9.3521 BFGS: 207 09:09:51 -397.605651 9.4257 BFGS: 208 09:09:52 -399.013165 9.5066 BFGS: 209 09:09:52 -400.420077 9.5775 BFGS: 210 09:09:52 -401.836362 9.6539 BFGS: 211 09:09:52 -403.246397 9.7184 BFGS: 212 09:09:52 -404.675066 9.7864 BFGS: 213 09:09:53 -406.097906 9.8570 BFGS: 214 09:09:53 -407.538639 9.9273 BFGS: 215 09:09:53 -408.977159 9.9962 BFGS: 216 09:09:53 -410.422452 10.0654 BFGS: 217 09:09:54 -411.866554 10.1272 BFGS: 218 09:09:54 -413.317870 10.1914 BFGS: 219 09:09:54 -414.768538 10.3547 BFGS: 220 09:09:55 -416.222282 10.6026 BFGS: 221 09:09:56 -417.680724 10.8473 BFGS: 222 09:09:56 -419.137992 11.0945 BFGS: 223 09:09:56 -420.596616 11.3387 BFGS: 224 09:09:56 -422.049825 11.5853 BFGS: 225 09:09:57 -423.505680 11.8252 BFGS: 226 09:09:57 -424.954902 12.0686 BFGS: 227 09:09:58 -426.406122 12.3013 BFGS: 228 09:09:58 -427.846009 12.5372 BFGS: 229 09:09:59 -429.287470 12.7580 BFGS: 230 09:09:59 -430.720498 12.9838 BFGS: 231 09:09:59 -432.151835 13.1927 BFGS: 232 09:10:00 -433.568611 13.4041 BFGS: 233 09:10:00 -434.975839 13.6035 BFGS: 234 09:10:01 -436.373774 13.7931 BFGS: 235 09:10:01 -437.757651 13.9754 BFGS: 236 09:10:02 -439.130832 14.1436 BFGS: 237 09:10:03 -440.481610 14.3117 BFGS: 238 09:10:03 -441.829284 14.4454 BFGS: 239 09:10:04 -443.141766 14.5991 BFGS: 240 09:10:04 -444.452520 14.7082 BFGS: 241 09:10:05 -445.727614 14.8415 BFGS: 242 09:10:05 -447.002154 14.9272 BFGS: 243 09:10:06 -448.240505 15.0368 BFGS: 244 09:10:06 -449.475746 15.1018 BFGS: 245 09:10:07 -450.673490 15.1919 BFGS: 246 09:10:08 -451.870269 15.2359 BFGS: 247 09:10:08 -453.029182 15.3139 BFGS: 248 09:10:09 -454.190290 15.3362 BFGS: 249 09:10:09 -455.311345 15.4030 BFGS: 250 09:10:09 -456.441088 15.4011 BFGS: 251 09:10:10 -457.531189 15.4530 BFGS: 252 09:10:10 -458.630798 15.4369 BFGS: 253 09:10:10 -459.695894 15.4679 BFGS: 254 09:10:10 -460.767216 15.4422 BFGS: 255 09:10:11 -461.811784 15.4489 BFGS: 256 09:10:11 -462.858599 15.4122 BFGS: 257 09:10:11 -463.885449 15.3934 BFGS: 258 09:10:12 -464.911829 15.3407 BFGS: 259 09:10:12 -465.923074 15.2948 BFGS: 260 09:10:13 -466.932563 15.2203 BFGS: 261 09:10:13 -467.932793 15.1415 BFGS: 262 09:10:14 -468.929526 15.0396 BFGS: 263 09:10:15 -469.916881 14.9271 BFGS: 264 09:10:15 -470.900074 14.7885 BFGS: 265 09:10:15 -471.875645 14.6334 BFGS: 266 09:10:16 -472.845864 14.4566 BFGS: 267 09:10:16 -473.809148 14.2513 BFGS: 268 09:10:17 -474.768200 14.0243 BFGS: 269 09:10:17 -475.721500 13.7615 BFGS: 270 09:10:17 -476.670599 13.4812 BFGS: 271 09:10:18 -477.618060 13.1543 BFGS: 272 09:10:19 -478.564166 12.8354 BFGS: 273 09:10:19 -479.515479 12.6369 BFGS: 274 09:10:20 -480.467622 12.2318 BFGS: 275 09:10:20 -481.447549 12.3186 BFGS: 276 09:10:20 -482.444513 12.1019 BFGS: 277 09:10:21 -483.507556 12.3175 BFGS: 278 09:10:21 -484.647076 12.7465 BFGS: 279 09:10:21 -485.679015 13.0694 BFGS: 280 09:10:22 -486.635910 13.4991 BFGS: 281 09:10:22 -487.568133 13.9105 BFGS: 282 09:10:23 -488.380106 14.3221 BFGS: 283 09:10:23 -489.122940 14.6539 BFGS: 284 09:10:24 -489.819303 14.9300 BFGS: 285 09:10:24 -490.491945 15.1154 BFGS: 286 09:10:25 -491.151412 15.2175 BFGS: 287 09:10:25 -491.805508 15.2185 BFGS: 288 09:10:25 -492.452442 15.1626 BFGS: 289 09:10:25 -493.101056 15.0183 BFGS: 290 09:10:26 -493.749545 14.8228 BFGS: 291 09:10:26 -494.397748 14.5473 BFGS: 292 09:10:27 -495.047966 14.2142 BFGS: 293 09:10:27 -495.699875 13.8322 BFGS: 294 09:10:28 -496.353686 13.4015 BFGS: 295 09:10:28 -497.008525 12.9232 BFGS: 296 09:10:28 -497.658721 12.4103 BFGS: 297 09:10:29 -498.304778 11.8502 BFGS: 298 09:10:29 -498.938174 11.2463 BFGS: 299 09:10:29 -499.550140 10.5817 BFGS: 300 09:10:30 -500.123288 9.8463 BFGS: 301 09:10:30 -500.566252 9.4595 BFGS: 302 09:10:30 -500.847531 9.2160 BFGS: 303 09:10:31 -501.009812 8.9036 BFGS: 304 09:10:31 -501.105267 8.5665 BFGS: 305 09:10:32 -501.183045 8.2641 BFGS: 306 09:10:32 -501.271573 8.1021 BFGS: 307 09:10:33 -501.361870 8.1660 BFGS: 308 09:10:33 -501.442747 8.5216 BFGS: 309 09:10:34 -501.497768 9.0889 BFGS: 310 09:10:34 -501.532523 9.5809 BFGS: 311 09:10:35 -501.562871 9.9857 BFGS: 312 09:10:35 -501.588784 10.1476 BFGS: 313 09:10:36 -501.612329 10.0636 BFGS: 314 09:10:36 -501.626994 9.8030 BFGS: 315 09:10:36 -501.635126 9.5924 BFGS: 316 09:10:37 -501.642085 9.4362 BFGS: 317 09:10:37 -501.653068 9.3030 BFGS: 318 09:10:38 -501.672887 9.1790 BFGS: 319 09:10:39 -501.702887 9.1406 BFGS: 320 09:10:39 -501.731250 9.2003 BFGS: 321 09:10:39 -501.746700 9.2934 BFGS: 322 09:10:40 -501.754253 9.3036 BFGS: 323 09:10:40 -501.759145 9.2529 BFGS: 324 09:10:40 -501.764378 9.1430 BFGS: 325 09:10:40 -501.769467 9.0310 BFGS: 326 09:10:40 -501.772630 8.9910 BFGS: 327 09:10:40 -501.774227 9.0300 BFGS: 328 09:10:41 -501.775201 9.0943 BFGS: 329 09:10:41 -501.775847 9.1633 BFGS: 330 09:10:41 -501.776259 9.2086 BFGS: 331 09:10:41 -501.776507 9.2279 BFGS: 332 09:10:41 -501.776647 9.2231 BFGS: 333 09:10:42 -501.776725 9.2084 BFGS: 334 09:10:42 -501.776767 9.1910 BFGS: 335 09:10:42 -501.776789 9.1773 BFGS: 336 09:10:42 -501.776800 9.1687 BFGS: 337 09:10:43 -501.776805 9.1641 BFGS: 338 09:10:43 -501.776807 9.1622 BFGS: 339 09:10:44 -501.776807 9.1614 BFGS: 340 09:10:44 -501.776808 9.1614 BFGS: 341 09:10:44 -501.776808 9.1618 BFGS: 342 09:10:45 -501.776809 9.1621 BFGS: 343 09:10:45 -501.776812 9.1631 BFGS: 344 09:10:45 -501.776819 9.1646 BFGS: 345 09:10:46 -501.776837 9.1674 BFGS: 346 09:10:46 -501.776886 9.1717 BFGS: 347 09:10:46 -501.777012 9.1790 BFGS: 348 09:10:47 -501.777343 9.1908 BFGS: 349 09:10:47 -501.778211 9.2103 BFGS: 350 09:10:48 -501.780480 9.2425 BFGS: 351 09:10:49 -501.786420 9.2966 BFGS: 352 09:10:49 -501.801966 9.3889 BFGS: 353 09:10:49 -501.843024 9.5509 BFGS: 354 09:10:50 -501.950741 9.8573 BFGS: 355 09:10:50 -502.217705 10.3719 BFGS: 356 09:10:50 -502.926021 11.4584 BFGS: 357 09:10:51 -503.927449 12.5809 BFGS: 358 09:10:51 -505.209222 13.7607 BFGS: 359 09:10:52 -506.666787 14.9745 BFGS: 360 09:10:52 -508.251071 16.2046 BFGS: 361 09:10:53 -509.946389 17.4410 BFGS: 362 09:10:53 -511.725440 18.6352 BFGS: 363 09:10:53 -513.574456 19.7174 BFGS: 364 09:10:53 -515.480965 20.6936 BFGS: 365 09:10:54 -517.501878 21.2535 BFGS: 366 09:10:54 -519.341735 22.2161 BFGS: 367 09:10:54 -521.448600 22.4037 BFGS: 368 09:10:55 -523.881167 22.3603 BFGS: 369 09:10:55 -526.819576 21.8861 BFGS: 370 09:10:56 -530.431314 21.0560 BFGS: 371 09:10:56 -535.028222 19.4416 BFGS: 372 09:10:56 -540.233066 17.1965 BFGS: 373 09:10:57 -545.514666 13.7143 BFGS: 374 09:10:57 -550.521012 10.4464 BFGS: 375 09:10:58 -554.775106 7.2067 BFGS: 376 09:10:58 -557.614984 5.8498 BFGS: 377 09:10:59 -559.320578 5.3908 BFGS: 378 09:10:59 -560.959442 5.1018 BFGS: 379 09:11:00 -562.031490 4.9590 BFGS: 380 09:11:00 -563.078783 4.7502 BFGS: 381 09:11:00 -563.906249 4.5921 BFGS: 382 09:11:00 -564.709358 4.3821 BFGS: 383 09:11:00 -565.401632 4.2030 BFGS: 384 09:11:01 -566.066562 3.9991 BFGS: 385 09:11:01 -566.665898 3.8274 BFGS: 386 09:11:02 -567.241832 3.6624 BFGS: 387 09:11:02 -567.784195 3.5337 BFGS: 388 09:11:02 -568.312814 3.4332 BFGS: 389 09:11:03 -568.821523 3.3908 BFGS: 390 09:11:03 -569.322343 3.6507 BFGS: 391 09:11:03 -569.813247 4.0026 BFGS: 392 09:11:04 -570.303545 4.3924 BFGS: 393 09:11:04 -570.788572 4.8017 BFGS: 394 09:11:04 -571.278820 5.2394 BFGS: 395 09:11:04 -571.772139 5.6916 BFGS: 396 09:11:05 -572.270656 6.1699 BFGS: 397 09:11:05 -572.773537 6.6549 BFGS: 398 09:11:05 -573.283488 7.1659 BFGS: 399 09:11:06 -573.799140 7.6863 BFGS: 400 09:11:06 -574.322336 8.2241 BFGS: 401 09:11:06 -574.849958 8.7662 BFGS: 402 09:11:07 -575.385326 9.3270 BFGS: 403 09:11:07 -575.924346 9.8903 BFGS: 404 09:11:08 -576.470701 10.4677 BFGS: 405 09:11:08 -577.020398 11.0442 BFGS: 406 09:11:09 -577.576294 11.6317 BFGS: 407 09:11:09 -578.130540 12.2216 BFGS: 408 09:11:10 -578.696805 12.8174 BFGS: 409 09:11:10 -579.263962 13.4010 BFGS: 410 09:11:10 -579.836554 13.9893 BFGS: 411 09:11:11 -580.408162 14.5617 BFGS: 412 09:11:11 -580.983709 15.2075 BFGS: 413 09:11:11 -581.559790 16.0178 BFGS: 414 09:11:12 -582.139466 16.8299 BFGS: 415 09:11:12 -582.714804 17.6413 BFGS: 416 09:11:12 -583.292748 18.4470 BFGS: 417 09:11:12 -583.862694 19.2417 BFGS: 418 09:11:13 -584.435636 20.0160 BFGS: 419 09:11:13 -584.993720 20.7687 BFGS: 420 09:11:13 -585.553111 21.4933 BFGS: 421 09:11:14 -586.097242 22.1741 BFGS: 422 09:11:14 -586.640228 22.8156 BFGS: 423 09:11:15 -587.164499 23.3942 BFGS: 424 09:11:15 -587.688099 23.9223 BFGS: 425 09:11:16 -588.190439 24.3726 BFGS: 426 09:11:16 -588.695485 24.7632 BFGS: 427 09:11:16 -589.183247 25.0697 BFGS: 428 09:11:17 -589.680524 25.3073 BFGS: 429 09:11:17 -590.172852 25.4570 BFGS: 430 09:11:17 -590.673419 25.5448 BFGS: 431 09:11:17 -591.179325 25.5496 BFGS: 432 09:11:18 -591.696379 25.4942 BFGS: 433 09:11:18 -592.224246 25.3853 BFGS: 434 09:11:18 -592.770680 25.2088 BFGS: 435 09:11:19 -593.330985 24.9860 BFGS: 436 09:11:19 -593.908216 24.7202 BFGS: 437 09:11:20 -594.493201 24.4237 BFGS: 438 09:11:20 -595.093644 24.0943 BFGS: 439 09:11:20 -595.706429 23.7381 BFGS: 440 09:11:21 -596.326397 23.3659 BFGS: 441 09:11:21 -596.947839 22.9806 BFGS: 442 09:11:21 -597.569139 22.5886 BFGS: 443 09:11:22 -598.188544 22.1930 BFGS: 444 09:11:22 -598.807570 21.7915 BFGS: 445 09:11:22 -599.419318 21.3953 BFGS: 446 09:11:23 -600.027806 21.0066 BFGS: 447 09:11:23 -600.659924 20.5996 BFGS: 448 09:11:23 -601.321210 20.1816 BFGS: 449 09:11:24 -601.998231 19.7673 BFGS: 450 09:11:24 -602.703703 19.3484 BFGS: 451 09:11:24 -603.449308 18.9257 BFGS: 452 09:11:25 -604.196467 18.5202 BFGS: 453 09:11:25 -604.970819 18.1175 BFGS: 454 09:11:25 -605.738924 17.7468 BFGS: 455 09:11:26 -606.512206 17.3886 BFGS: 456 09:11:26 -607.272316 17.0645 BFGS: 457 09:11:26 -608.026321 16.7423 BFGS: 458 09:11:27 -608.780581 16.4291 BFGS: 459 09:11:28 -609.542314 16.0978 BFGS: 460 09:11:28 -610.304426 15.7657 BFGS: 461 09:11:28 -611.071225 15.4027 BFGS: 462 09:11:29 -611.834838 15.0136 BFGS: 463 09:11:29 -612.593863 14.5780 BFGS: 464 09:11:30 -613.356086 14.0761 BFGS: 465 09:11:30 -614.130945 13.4602 BFGS: 466 09:11:30 -614.965895 12.6668 BFGS: 467 09:11:30 -616.031347 11.4092 BFGS: 468 09:11:31 -617.131219 11.0664 BFGS: 469 09:11:31 -618.576588 10.7043 BFGS: 470 09:11:32 -619.856186 10.6411 BFGS: 471 09:11:32 -620.975089 9.9088 BFGS: 472 09:11:32 -622.226673 9.5595 BFGS: 473 09:11:33 -623.329205 7.9851 BFGS: 474 09:11:33 -624.260906 7.1600 BFGS: 475 09:11:33 -625.124984 4.6195 BFGS: 476 09:11:34 -625.497585 3.3921 BFGS: 477 09:11:34 -625.692510 2.5540 BFGS: 478 09:11:35 -625.839130 2.1601 BFGS: 479 09:11:35 -625.977271 2.1526 BFGS: 480 09:11:35 -626.060289 2.0504 BFGS: 481 09:11:35 -626.160110 1.8642 BFGS: 482 09:11:35 -626.301700 1.5157 BFGS: 483 09:11:36 -626.474345 0.9794 BFGS: 484 09:11:36 -626.606928 0.7061 BFGS: 485 09:11:36 -626.760220 1.3661 BFGS: 486 09:11:37 -626.814490 1.0670 BFGS: 487 09:11:37 -626.847248 0.6238 BFGS: 488 09:11:38 -626.877231 0.3041 BFGS: 489 09:11:38 -626.885288 0.2174 BFGS: 490 09:11:39 -626.887430 0.0691 BFGS: 491 09:11:39 -626.887612 0.0211 BFGS: 492 09:11:40 -626.887637 0.0099 BFGS: 493 09:11:40 -626.887641 0.0024 BFGS: 494 09:11:40 -626.887641 0.0005 BFGS: 495 09:11:41 -626.887641 0.0001 BFGS: 496 09:11:41 -626.887641 0.0000 BFGS: 497 09:11:41 -626.887641 0.0000 BFGS: 498 09:11:42 -626.887641 0.0000 BFGS: 499 09:11:42 -626.887641 0.0000 BFGS: 500 09:11:42 -626.887641 0.0000 BFGS: 501 09:11:43 -626.887641 0.0000 BFGS: 502 09:11:43 -626.887641 0.0000 BFGS: 503 09:11:44 -626.887641 0.0000 BFGS: 504 09:11:44 -626.887641 0.0000 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.