element(s): ['Cr', 'O'] AFLOW prototype label: A8B21_aP29_2_4i_a10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.524', '2.2459088', '1.2143917', '105.3724', '78.2249', '90.5493', '0.34771203', '0.4315449', '0.64443347', '0.79401386', '0.60331256', '0.83357502', '0.84756171', '0.24731401', '0.62432598', '0.22788938', '0.97265368', '0.76480033', '0.30248703', '0.43627223', '0.94570024', '0.92440593', '0.45366196', '0.28667707', '0.62892952', '0.31904978', '0.57042014', '0.88571364', '0.68910355', '0.41016444', '0.19399732', '0.26440665', '0.11701157', '0.41048032', '0.44372087', '0.34125765', '0.88369368', '0.10908053', '0.45362061', '0.53864988', '0.092205802', '0.2096614', '0.68572317', '0.91233448', '0.28464927', '0.77094659', '0.24264771', '0.86361606'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.34771203 0.4315449 0.64443347] [0.79401386 0.60331256 0.83357502] [0.84756171 0.24731401 0.62432598] [0.22788938 0.97265368 0.76480033] [0. 0. 0. ] [0.30248703 0.43627223 0.94570024] [0.92440593 0.45366196 0.28667707] [0.62892952 0.31904978 0.57042014] [0.88571364 0.68910355 0.41016444] [0.19399732 0.26440665 0.11701157] [0.41048032 0.44372087 0.34125765] [0.88369368 0.10908053 0.45362061] [0.53864988 0.0922058 0.2096614 ] [0.68572317 0.91233448 0.28464927] [0.77094659 0.24264771 0.86361606]] spacegroup = 2 cell = [[5.524, 0, 0], [-0.11893949578463, 12.405829853595, 0], [1.3689670039959, -1.7652713704027, 6.3254276709806]] ========================================= Step Time Energy fmax BFGS: 0 16:59:25 325.418649 354.307379 BFGS: 1 16:59:25 155.742323 169.708876 BFGS: 2 16:59:26 105.314871 203.590982 BFGS: 3 16:59:26 80.194423 203.540144 BFGS: 4 16:59:26 56.520511 168.999068 BFGS: 5 16:59:27 34.977228 164.060689 BFGS: 6 16:59:27 16.277916 148.692469 BFGS: 7 16:59:27 -3.322751 130.713775 BFGS: 8 16:59:28 -22.225080 117.582021 BFGS: 9 16:59:28 -39.675054 122.324027 BFGS: 10 16:59:28 -55.195197 104.844853 BFGS: 11 16:59:29 -69.576049 92.207063 BFGS: 12 16:59:29 -83.454334 79.094514 BFGS: 13 16:59:29 -93.499797 66.244233 BFGS: 14 16:59:30 -102.205313 54.241604 BFGS: 15 16:59:30 -110.550498 44.472422 BFGS: 16 16:59:31 -118.355036 35.364698 BFGS: 17 16:59:31 -126.095637 27.393618 BFGS: 18 16:59:31 -133.032663 20.707203 BFGS: 19 16:59:32 -139.013583 16.157385 BFGS: 20 16:59:32 -143.926163 13.601749 BFGS: 21 16:59:32 -148.291459 11.313559 BFGS: 22 16:59:33 -151.536487 10.075199 BFGS: 23 16:59:33 -154.129238 9.430903 BFGS: 24 16:59:34 -156.496423 9.470307 BFGS: 25 16:59:34 -158.851364 10.027890 BFGS: 26 16:59:34 -161.195599 11.051403 BFGS: 27 16:59:35 -163.155592 10.462517 BFGS: 28 16:59:35 -164.753183 4.958072 BFGS: 29 16:59:36 -166.493538 5.537617 BFGS: 30 16:59:36 -168.275258 7.691929 BFGS: 31 16:59:36 -169.994452 8.005830 BFGS: 32 16:59:37 -171.710019 6.227964 BFGS: 33 16:59:37 -173.305097 6.306436 BFGS: 34 16:59:38 -174.880646 6.533520 BFGS: 35 16:59:38 -176.462000 6.800883 BFGS: 36 16:59:39 -178.058207 9.198569 BFGS: 37 16:59:39 -179.664685 12.072123 BFGS: 38 16:59:39 -181.280353 15.435609 BFGS: 39 16:59:40 -182.903718 19.290787 BFGS: 40 16:59:40 -184.532770 23.633225 BFGS: 41 16:59:41 -186.163673 28.467978 BFGS: 42 16:59:42 -187.789602 33.792112 BFGS: 43 16:59:42 -189.394854 39.537613 BFGS: 44 16:59:42 -190.947032 45.513464 BFGS: 45 16:59:43 -192.397137 51.341210 BFGS: 46 16:59:43 -193.707750 56.591046 BFGS: 47 16:59:44 -194.907996 60.770942 BFGS: 48 16:59:44 -196.072047 63.818510 BFGS: 49 16:59:45 -197.246286 65.885628 BFGS: 50 16:59:45 -198.433455 67.089419 BFGS: 51 16:59:46 -199.623270 67.488124 BFGS: 52 16:59:46 -200.809271 67.163316 BFGS: 53 16:59:47 -201.993515 66.281051 BFGS: 54 16:59:47 -203.184119 65.011287 BFGS: 55 16:59:48 -204.379516 63.433618 BFGS: 56 16:59:48 -205.574928 61.571898 BFGS: 57 16:59:49 -206.761358 59.436289 BFGS: 58 16:59:49 -207.936466 57.050783 BFGS: 59 16:59:50 -209.096486 54.406820 BFGS: 60 16:59:50 -210.254676 51.585461 BFGS: 61 16:59:51 -211.412174 48.597455 BFGS: 62 16:59:51 -212.564069 45.612208 BFGS: 63 16:59:52 -213.709160 42.465369 BFGS: 64 16:59:52 -214.844527 39.368894 BFGS: 65 16:59:52 -215.978738 39.194740 BFGS: 66 16:59:52 -217.108211 42.183232 BFGS: 67 16:59:53 -218.240653 46.630922 BFGS: 68 16:59:53 -219.364643 48.921714 BFGS: 69 16:59:53 -220.499743 52.101896 BFGS: 70 16:59:53 -221.648015 54.607287 BFGS: 71 16:59:53 -222.806350 56.935131 BFGS: 72 16:59:53 -223.969799 58.893584 BFGS: 73 16:59:53 -225.129408 60.477300 BFGS: 74 16:59:53 -226.280127 61.642402 BFGS: 75 16:59:53 -227.411871 62.295100 BFGS: 76 16:59:53 -228.524218 62.546008 BFGS: 77 16:59:53 -229.614622 62.341077 BFGS: 78 16:59:53 -230.693421 61.966295 BFGS: 79 16:59:53 -231.763510 61.343139 BFGS: 80 16:59:53 -232.833244 61.123743 BFGS: 81 16:59:53 -233.903785 60.642832 BFGS: 82 16:59:53 -234.979666 60.546465 BFGS: 83 16:59:53 -236.063385 59.804862 BFGS: 84 16:59:54 -237.156598 59.422413 BFGS: 85 16:59:54 -238.259489 58.567754 BFGS: 86 16:59:54 -239.368710 57.956180 BFGS: 87 16:59:54 -240.483738 56.843564 BFGS: 88 16:59:55 -241.601029 55.945749 BFGS: 89 16:59:55 -242.726835 54.314701 BFGS: 90 16:59:56 -243.863292 52.859928 BFGS: 91 16:59:56 -245.020898 51.932107 BFGS: 92 16:59:56 -246.184181 51.023250 BFGS: 93 16:59:57 -247.366023 50.870946 BFGS: 94 16:59:57 -248.555052 52.004476 BFGS: 95 16:59:57 -249.754938 53.178457 BFGS: 96 16:59:58 -250.957349 54.281500 BFGS: 97 16:59:58 -252.166373 55.222720 BFGS: 98 16:59:58 -253.379535 56.177248 BFGS: 99 16:59:59 -254.597325 57.048704 BFGS: 100 16:59:59 -255.819055 57.866409 BFGS: 101 16:59:59 -257.041984 58.657871 BFGS: 102 17:00:00 -258.268571 59.386055 BFGS: 103 17:00:00 -259.496814 60.087044 BFGS: 104 17:00:00 -260.727490 60.725864 BFGS: 105 17:00:01 -261.960503 61.339164 BFGS: 106 17:00:01 -263.195299 61.891250 BFGS: 107 17:00:01 -264.432046 62.403614 BFGS: 108 17:00:01 -265.671996 62.853881 BFGS: 109 17:00:01 -266.914636 63.261204 BFGS: 110 17:00:02 -268.158960 63.595564 BFGS: 111 17:00:02 -269.405759 63.878449 BFGS: 112 17:00:03 -270.653766 64.085936 BFGS: 113 17:00:03 -271.902580 64.239969 BFGS: 114 17:00:03 -273.152501 64.330276 BFGS: 115 17:00:04 -274.402716 64.369319 BFGS: 116 17:00:04 -275.652331 65.430326 BFGS: 117 17:00:05 -276.904318 66.454879 BFGS: 118 17:00:05 -278.160361 67.481160 BFGS: 119 17:00:05 -279.425547 68.331990 BFGS: 120 17:00:06 -280.706555 69.253388 BFGS: 121 17:00:06 -282.010067 69.929656 BFGS: 122 17:00:07 -283.338065 70.760550 BFGS: 123 17:00:07 -284.689056 71.279865 BFGS: 124 17:00:07 -286.057530 71.962893 BFGS: 125 17:00:08 -287.438678 72.271760 BFGS: 126 17:00:08 -288.828021 72.729588 BFGS: 127 17:00:09 -290.222529 72.740531 BFGS: 128 17:00:09 -291.621908 72.887885 BFGS: 129 17:00:09 -293.019879 72.580839 BFGS: 130 17:00:10 -294.420761 72.280234 BFGS: 131 17:00:10 -295.817847 71.719273 BFGS: 132 17:00:10 -297.215384 70.987576 BFGS: 133 17:00:11 -298.609939 70.170096 BFGS: 134 17:00:11 -300.003160 69.138272 BFGS: 135 17:00:11 -301.391161 67.993341 BFGS: 136 17:00:12 -302.781126 66.847636 BFGS: 137 17:00:12 -304.165511 65.322238 BFGS: 138 17:00:13 -305.546765 64.128524 BFGS: 139 17:00:13 -306.935930 62.433936 BFGS: 140 17:00:13 -308.317754 62.323134 BFGS: 141 17:00:14 -309.712713 62.450304 BFGS: 142 17:00:14 -311.105729 62.245141 BFGS: 143 17:00:15 -312.510590 62.281494 BFGS: 144 17:00:15 -313.928299 61.975096 BFGS: 145 17:00:15 -315.356335 61.793259 BFGS: 146 17:00:16 -316.807188 61.376431 BFGS: 147 17:00:16 -318.262780 61.305297 BFGS: 148 17:00:17 -319.741104 61.269666 BFGS: 149 17:00:17 -321.219325 60.883142 BFGS: 150 17:00:17 -322.715765 60.570801 BFGS: 151 17:00:17 -324.208217 59.925086 BFGS: 152 17:00:18 -325.714592 59.429474 BFGS: 153 17:00:18 -327.221640 58.628923 BFGS: 154 17:00:19 -328.740006 57.975415 BFGS: 155 17:00:19 -330.260831 57.080982 BFGS: 156 17:00:19 -331.788464 56.304369 BFGS: 157 17:00:19 -333.323361 55.310333 BFGS: 158 17:00:19 -334.866640 54.443083 BFGS: 159 17:00:20 -336.422743 53.346718 BFGS: 160 17:00:20 -337.981748 52.516618 BFGS: 161 17:00:21 -339.562604 51.760659 BFGS: 162 17:00:21 -341.140272 51.109246 BFGS: 163 17:00:22 -342.742870 50.433847 BFGS: 164 17:00:22 -344.347368 50.494270 BFGS: 165 17:00:23 -345.973634 50.734767 BFGS: 166 17:00:23 -347.607671 50.883618 BFGS: 167 17:00:24 -349.261093 51.116510 BFGS: 168 17:00:24 -350.925464 51.307555 BFGS: 169 17:00:24 -352.604690 51.550005 BFGS: 170 17:00:25 -354.292117 51.764809 BFGS: 171 17:00:25 -355.989748 52.012136 BFGS: 172 17:00:25 -357.692815 52.229145 BFGS: 173 17:00:25 -359.400607 52.456343 BFGS: 174 17:00:26 -361.110519 52.656405 BFGS: 175 17:00:26 -362.820546 52.844913 BFGS: 176 17:00:26 -364.528800 53.003150 BFGS: 177 17:00:26 -366.237044 53.131684 BFGS: 178 17:00:26 -367.944957 53.226293 BFGS: 179 17:00:27 -369.653500 53.274671 BFGS: 180 17:00:27 -371.362049 53.276390 BFGS: 181 17:00:28 -373.073161 53.211299 BFGS: 182 17:00:29 -374.787573 53.084070 BFGS: 183 17:00:29 -376.504133 52.875651 BFGS: 184 17:00:30 -378.226504 52.588239 BFGS: 185 17:00:30 -379.955446 52.196516 BFGS: 186 17:00:30 -381.694781 51.714396 BFGS: 187 17:00:31 -383.443924 51.120514 BFGS: 188 17:00:31 -385.205766 50.437252 BFGS: 189 17:00:31 -386.981456 49.629238 BFGS: 190 17:00:32 -388.780822 48.762025 BFGS: 191 17:00:32 -390.601059 47.765127 BFGS: 192 17:00:33 -392.452247 46.756140 BFGS: 193 17:00:33 -394.326000 45.632934 BFGS: 194 17:00:34 -396.238148 44.567446 BFGS: 195 17:00:34 -398.173577 43.377416 BFGS: 196 17:00:35 -400.152627 42.317717 BFGS: 197 17:00:35 -402.153295 41.138290 BFGS: 198 17:00:36 -404.194658 40.142682 BFGS: 199 17:00:36 -406.258593 39.049429 BFGS: 200 17:00:37 -408.353064 38.138469 BFGS: 201 17:00:37 -410.469187 37.183017 BFGS: 202 17:00:38 -412.603116 36.362748 BFGS: 203 17:00:38 -414.747285 35.537589 BFGS: 204 17:00:38 -416.897219 34.785889 BFGS: 205 17:00:39 -419.049831 34.043779 BFGS: 206 17:00:39 -421.206963 33.326956 BFGS: 207 17:00:40 -423.369976 32.608311 BFGS: 208 17:00:40 -425.536999 31.899634 BFGS: 209 17:00:41 -427.718136 31.142961 BFGS: 210 17:00:41 -429.902903 30.385574 BFGS: 211 17:00:41 -432.098393 29.571012 BFGS: 212 17:00:42 -434.291254 28.777710 BFGS: 213 17:00:42 -436.497812 27.930747 BFGS: 214 17:00:43 -438.699989 27.169796 BFGS: 215 17:00:43 -440.924740 27.529016 BFGS: 216 17:00:44 -443.137071 28.295408 BFGS: 217 17:00:44 -445.391096 29.141801 BFGS: 218 17:00:44 -447.629298 29.704708 BFGS: 219 17:00:45 -449.881097 30.322947 BFGS: 220 17:00:45 -452.162093 30.797060 BFGS: 221 17:00:45 -454.376695 31.118937 BFGS: 222 17:00:45 -456.649771 31.494045 BFGS: 223 17:00:46 -458.827390 31.611927 BFGS: 224 17:00:46 -461.048943 31.846858 BFGS: 225 17:00:46 -463.190640 31.884412 BFGS: 226 17:00:47 -465.335360 31.988395 BFGS: 227 17:00:47 -467.420230 32.000760 BFGS: 228 17:00:47 -469.483317 32.040167 BFGS: 229 17:00:48 -471.504142 32.034101 BFGS: 230 17:00:48 -473.501500 32.031416 BFGS: 231 17:00:48 -475.472447 31.994400 BFGS: 232 17:00:49 -477.429189 31.938433 BFGS: 233 17:00:49 -479.382552 31.828492 BFGS: 234 17:00:49 -481.346651 31.665536 BFGS: 235 17:00:50 -483.337826 31.403517 BFGS: 236 17:00:50 -485.338023 31.046359 BFGS: 237 17:00:50 -487.338570 30.544149 BFGS: 238 17:00:50 -489.338746 29.918176 BFGS: 239 17:00:51 -491.347792 29.097749 BFGS: 240 17:00:51 -493.349035 28.127709 BFGS: 241 17:00:51 -495.316652 26.921779 BFGS: 242 17:00:52 -497.087314 25.706035 BFGS: 243 17:00:52 -498.709649 24.390733 BFGS: 244 17:00:52 -500.248132 23.177187 BFGS: 245 17:00:53 -501.715826 21.881349 BFGS: 246 17:00:53 -503.156864 20.723306 BFGS: 247 17:00:53 -504.555128 19.460230 BFGS: 248 17:00:53 -505.960097 18.472191 BFGS: 249 17:00:54 -507.337113 17.893917 BFGS: 250 17:00:54 -508.742963 17.354306 BFGS: 251 17:00:54 -510.140584 16.781131 BFGS: 252 17:00:55 -511.583244 16.262213 BFGS: 253 17:00:55 -513.007664 15.725993 BFGS: 254 17:00:55 -514.385062 15.299351 BFGS: 255 17:00:56 -515.757917 14.881048 BFGS: 256 17:00:56 -517.116170 14.572974 BFGS: 257 17:00:56 -518.500151 14.331403 BFGS: 258 17:00:57 -519.864212 14.240021 BFGS: 259 17:00:57 -521.204870 14.293108 BFGS: 260 17:00:58 -522.424134 14.469305 BFGS: 261 17:00:58 -523.529039 14.740684 BFGS: 262 17:00:58 -524.548196 15.040915 BFGS: 263 17:00:58 -525.505369 15.375856 BFGS: 264 17:00:59 -526.427670 15.688914 BFGS: 265 17:00:59 -527.328540 16.013690 BFGS: 266 17:00:59 -528.223902 16.293847 BFGS: 267 17:01:00 -529.117101 16.569157 BFGS: 268 17:01:00 -530.011982 16.775938 BFGS: 269 17:01:00 -530.896708 16.937598 BFGS: 270 17:01:00 -531.751156 16.994010 BFGS: 271 17:01:00 -532.561522 16.969928 BFGS: 272 17:01:00 -533.343959 16.842892 BFGS: 273 17:01:00 -534.128440 16.675757 BFGS: 274 17:01:00 -534.927115 16.471854 BFGS: 275 17:01:01 -535.749986 16.256263 BFGS: 276 17:01:01 -536.593350 16.199197 BFGS: 277 17:01:01 -537.463383 16.502103 BFGS: 278 17:01:01 -538.356575 16.779060 BFGS: 279 17:01:01 -539.280265 17.062235 BFGS: 280 17:01:01 -540.233719 17.302725 BFGS: 281 17:01:01 -541.221957 17.550141 BFGS: 282 17:01:01 -542.244719 17.746999 BFGS: 283 17:01:01 -543.302951 17.950494 BFGS: 284 17:01:01 -544.395169 18.098101 BFGS: 285 17:01:02 -545.517754 18.255401 BFGS: 286 17:01:02 -546.664466 18.362002 BFGS: 287 17:01:02 -547.825656 18.482826 BFGS: 288 17:01:03 -548.987001 18.569761 BFGS: 289 17:01:03 -550.131292 18.691063 BFGS: 290 17:01:04 -551.240975 18.803745 BFGS: 291 17:01:04 -552.306363 18.989987 BFGS: 292 17:01:04 -553.309871 19.207875 BFGS: 293 17:01:05 -554.263756 19.497872 BFGS: 294 17:01:05 -555.150454 19.853173 BFGS: 295 17:01:06 -556.011657 20.165246 BFGS: 296 17:01:06 -556.829064 20.529220 BFGS: 297 17:01:06 -557.629488 20.806923 BFGS: 298 17:01:07 -558.405343 21.036611 BFGS: 299 17:01:07 -559.165728 21.199343 BFGS: 300 17:01:08 -559.908388 21.291307 BFGS: 301 17:01:08 -560.639999 21.340872 BFGS: 302 17:01:08 -561.360744 21.337256 BFGS: 303 17:01:08 -562.082002 21.314890 BFGS: 304 17:01:09 -562.807161 21.253346 BFGS: 305 17:01:09 -563.554476 21.212009 BFGS: 306 17:01:09 -564.323665 21.134183 BFGS: 307 17:01:10 -565.134298 21.100922 BFGS: 308 17:01:10 -565.973199 21.545091 BFGS: 309 17:01:10 -566.866221 22.241597 BFGS: 310 17:01:11 -567.805996 22.803986 BFGS: 311 17:01:11 -568.807432 23.445190 BFGS: 312 17:01:11 -569.865089 23.995839 BFGS: 313 17:01:12 -570.973249 24.602302 BFGS: 314 17:01:12 -572.125231 25.136772 BFGS: 315 17:01:12 -573.296753 25.688692 BFGS: 316 17:01:12 -574.480551 26.243239 BFGS: 317 17:01:13 -575.649442 26.674767 BFGS: 318 17:01:13 -576.797682 27.297707 BFGS: 319 17:01:13 -577.909213 27.577673 BFGS: 320 17:01:13 -578.983850 28.249524 BFGS: 321 17:01:13 -580.008723 28.441527 BFGS: 322 17:01:13 -580.945843 28.958978 BFGS: 323 17:01:14 -581.819700 28.776062 BFGS: 324 17:01:14 -582.651520 28.552822 BFGS: 325 17:01:14 -583.513857 28.129572 BFGS: 326 17:01:15 -584.350107 27.941921 BFGS: 327 17:01:15 -585.188303 27.657749 BFGS: 328 17:01:15 -585.985485 27.480226 BFGS: 329 17:01:16 -586.781205 27.201024 BFGS: 330 17:01:16 -587.543874 27.025328 BFGS: 331 17:01:16 -588.307966 26.766952 BFGS: 332 17:01:17 -589.049536 26.612442 BFGS: 333 17:01:17 -589.796864 26.387058 BFGS: 334 17:01:17 -590.531987 26.266158 BFGS: 335 17:01:18 -591.276360 26.069477 BFGS: 336 17:01:18 -592.016363 25.983275 BFGS: 337 17:01:18 -592.725195 25.825094 BFGS: 338 17:01:19 -593.405070 25.761451 BFGS: 339 17:01:19 -594.063736 25.636765 BFGS: 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10.160060 BFGS: 681 17:03:08 -711.685559 10.226069 BFGS: 682 17:03:08 -711.796518 10.282073 BFGS: 683 17:03:09 -711.899617 10.335062 BFGS: 684 17:03:09 -711.998868 10.365682 BFGS: 685 17:03:09 -712.093515 10.382729 BFGS: 686 17:03:10 -712.188306 10.361700 BFGS: 687 17:03:10 -712.282940 10.314072 BFGS: 688 17:03:11 -712.379003 10.213313 BFGS: 689 17:03:11 -712.479047 10.074243 BFGS: 690 17:03:11 -712.585009 9.876972 BFGS: 691 17:03:11 -712.698476 9.632274 BFGS: 692 17:03:12 -712.820131 9.330563 BFGS: 693 17:03:12 -712.950605 8.975703 BFGS: 694 17:03:12 -713.088401 8.571473 BFGS: 695 17:03:13 -713.233607 8.115573 BFGS: 696 17:03:13 -713.383936 7.617654 BFGS: 697 17:03:13 -713.537063 7.069112 BFGS: 698 17:03:14 -713.689218 6.495706 BFGS: 699 17:03:14 -713.836207 5.880922 BFGS: 700 17:03:14 -713.970663 5.282506 BFGS: 701 17:03:14 -714.087155 4.674497 BFGS: 702 17:03:15 -714.184264 4.221658 BFGS: 703 17:03:15 -714.257891 4.697526 BFGS: 704 17:03:15 -714.305109 4.684904 BFGS: 705 17:03:15 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-714.968832 2.763403 BFGS: 731 17:03:20 -714.999090 2.707054 BFGS: 732 17:03:20 -715.028902 2.652937 BFGS: 733 17:03:20 -715.057915 2.600158 BFGS: 734 17:03:20 -715.086005 2.547568 BFGS: 735 17:03:21 -715.112991 2.496095 BFGS: 736 17:03:21 -715.138894 2.445502 BFGS: 737 17:03:21 -715.163582 2.395045 BFGS: 738 17:03:21 -715.187031 2.345248 BFGS: 739 17:03:22 -715.209147 2.296245 BFGS: 740 17:03:22 -715.229969 2.249929 BFGS: 741 17:03:22 -715.249392 2.201815 BFGS: 742 17:03:23 -715.267479 2.153739 BFGS: 743 17:03:23 -715.284256 2.107279 BFGS: 744 17:03:23 -715.299634 2.058949 BFGS: 745 17:03:24 -715.313668 2.011737 BFGS: 746 17:03:24 -715.326396 1.966842 BFGS: 747 17:03:24 -715.337945 1.921626 BFGS: 748 17:03:25 -715.348381 1.877982 BFGS: 749 17:03:25 -715.357890 1.839950 BFGS: 750 17:03:26 -715.366552 1.798623 BFGS: 751 17:03:26 -715.374842 1.762981 BFGS: 752 17:03:26 -715.383245 1.722950 BFGS: 753 17:03:26 -715.392487 1.687550 BFGS: 754 17:03:27 -715.403823 1.657436 BFGS: 755 17:03:27 -715.418558 1.742928 BFGS: 756 17:03:27 -715.440020 1.866917 BFGS: 757 17:03:28 -715.467620 1.892534 BFGS: 758 17:03:28 -715.488182 1.844448 BFGS: 759 17:03:29 -715.502393 1.884313 BFGS: 760 17:03:29 -715.513633 1.830386 BFGS: 761 17:03:29 -715.521844 1.758099 BFGS: 762 17:03:30 -715.532237 1.917366 BFGS: 763 17:03:30 -715.541696 2.071202 BFGS: 764 17:03:30 -715.551326 2.193679 BFGS: 765 17:03:31 -715.560628 2.275197 BFGS: 766 17:03:31 -715.570427 2.326188 BFGS: 767 17:03:32 -715.580824 2.360252 BFGS: 768 17:03:32 -715.592344 2.379549 BFGS: 769 17:03:32 -715.605068 2.384111 BFGS: 770 17:03:32 -715.618966 2.373999 BFGS: 771 17:03:33 -715.633586 2.354067 BFGS: 772 17:03:33 -715.649341 2.319027 BFGS: 773 17:03:33 -715.665118 2.283021 BFGS: 774 17:03:34 -715.681112 2.239558 BFGS: 775 17:03:34 -715.695836 2.208222 BFGS: 776 17:03:34 -715.710733 2.286776 BFGS: 777 17:03:34 -715.724023 2.362773 BFGS: 778 17:03:35 -715.737533 2.434068 BFGS: 779 17:03:35 -715.749631 2.479020 BFGS: 780 17:03:35 -715.762353 2.520108 BFGS: 781 17:03:36 -715.775143 2.549817 BFGS: 782 17:03:36 -715.790015 2.592007 BFGS: 783 17:03:36 -715.805657 2.628325 BFGS: 784 17:03:37 -715.823364 2.681930 BFGS: 785 17:03:37 -715.844218 2.993030 BFGS: 786 17:03:37 -715.864806 3.081748 BFGS: 787 17:03:37 -715.884681 3.171178 BFGS: 788 17:03:38 -715.904022 3.252142 BFGS: 789 17:03:38 -715.922842 3.321024 BFGS: 790 17:03:38 -715.941124 3.375610 BFGS: 791 17:03:38 -715.958847 3.415080 BFGS: 792 17:03:38 -715.976122 3.431169 BFGS: 793 17:03:38 -715.993261 3.422393 BFGS: 794 17:03:39 -716.010834 3.386379 BFGS: 795 17:03:39 -716.029561 3.314451 BFGS: 796 17:03:39 -716.050614 3.204907 BFGS: 797 17:03:39 -716.075616 3.098855 BFGS: 798 17:03:40 -716.106495 2.878183 BFGS: 799 17:03:40 -716.144400 2.940119 BFGS: 800 17:03:40 -716.191427 2.890296 BFGS: 801 17:03:41 -716.235106 2.516294 BFGS: 802 17:03:41 -716.278783 2.065081 BFGS: 803 17:03:41 -716.307494 2.073397 BFGS: 804 17:03:42 -716.330545 1.913404 BFGS: 805 17:03:42 -716.349220 1.829223 BFGS: 806 17:03:42 -716.368119 1.818591 BFGS: 807 17:03:42 -716.381400 2.023590 BFGS: 808 17:03:43 -716.387980 2.116527 BFGS: 809 17:03:43 -716.393652 2.209805 BFGS: 810 17:03:43 -716.397910 2.244507 BFGS: 811 17:03:43 -716.401420 2.192972 BFGS: 812 17:03:44 -716.404120 2.172799 BFGS: 813 17:03:44 -716.407127 2.071173 BFGS: 814 17:03:44 -716.410594 1.952191 BFGS: 815 17:03:44 -716.414052 1.839132 BFGS: 816 17:03:45 -716.418124 1.786059 BFGS: 817 17:03:45 -716.423255 1.792098 BFGS: 818 17:03:45 -716.428536 1.722756 BFGS: 819 17:03:46 -716.433844 1.756522 BFGS: 820 17:03:46 -716.438890 1.834946 BFGS: 821 17:03:47 -716.443140 1.883477 BFGS: 822 17:03:47 -716.445812 1.937542 BFGS: 823 17:03:47 -716.446880 1.964855 BFGS: 824 17:03:48 -716.447480 1.984863 BFGS: 825 17:03:48 -716.448178 1.969186 BFGS: 826 17:03:48 -716.449299 1.950183 BFGS: 827 17:03:49 -716.450791 1.925064 BFGS: 828 17:03:49 -716.452620 1.895784 BFGS: 829 17:03:49 -716.454474 1.910711 BFGS: 830 17:03:50 -716.456434 1.917893 BFGS: 831 17:03:50 -716.457932 1.887868 BFGS: 832 17:03:50 -716.458917 1.849223 BFGS: 833 17:03:51 -716.459641 1.869721 BFGS: 834 17:03:51 -716.460479 1.883294 BFGS: 835 17:03:51 -716.461761 1.905717 BFGS: 836 17:03:52 -716.464088 1.918705 BFGS: 837 17:03:52 -716.467720 1.920733 BFGS: 838 17:03:52 -716.471995 1.891578 BFGS: 839 17:03:53 -716.476948 1.851951 BFGS: 840 17:03:53 -716.482470 1.831245 BFGS: 841 17:03:53 -716.488361 1.816287 BFGS: 842 17:03:54 -716.494333 1.790858 BFGS: 843 17:03:54 -716.500695 1.750237 BFGS: 844 17:03:54 -716.507138 1.700666 BFGS: 845 17:03:55 -716.513624 1.640463 BFGS: 846 17:03:55 -716.519881 1.601114 BFGS: 847 17:03:55 -716.526061 1.594435 BFGS: 848 17:03:56 -716.532016 1.583756 BFGS: 849 17:03:56 -716.537667 1.569641 BFGS: 850 17:03:56 -716.542871 1.553025 BFGS: 851 17:03:57 -716.547567 1.534061 BFGS: 852 17:03:57 -716.551520 1.514659 BFGS: 853 17:03:57 -716.554987 1.493022 BFGS: 854 17:03:58 -716.557633 1.472383 BFGS: 855 17:03:58 -716.559673 1.446496 BFGS: 856 17:03:58 -716.560952 1.420897 BFGS: 857 17:03:58 -716.561736 1.393962 BFGS: 858 17:03:59 -716.562423 1.374242 BFGS: 859 17:03:59 -716.564448 1.372110 BFGS: 860 17:03:59 -716.567473 1.443629 BFGS: 861 17:04:00 -716.573746 1.473150 BFGS: 862 17:04:00 -716.581174 1.444531 BFGS: 863 17:04:00 -716.590567 1.305125 BFGS: 864 17:04:00 -716.597845 1.184788 BFGS: 865 17:04:01 -716.604463 1.058990 BFGS: 866 17:04:01 -716.610168 0.944469 BFGS: 867 17:04:01 -716.615262 0.835141 BFGS: 868 17:04:01 -716.619753 0.731820 BFGS: 869 17:04:02 -716.623719 0.632795 BFGS: 870 17:04:02 -716.627160 0.538156 BFGS: 871 17:04:02 -716.630124 0.446743 BFGS: 872 17:04:03 -716.632583 0.359433 BFGS: 873 17:04:03 -716.634579 0.275307 BFGS: 874 17:04:03 -716.636099 0.197535 BFGS: 875 17:04:04 -716.637186 0.137979 BFGS: 876 17:04:04 -716.637834 0.089818 BFGS: 877 17:04:04 -716.638119 0.049904 BFGS: 878 17:04:05 -716.638153 0.038473 BFGS: 879 17:04:05 -716.638186 0.017771 BFGS: 880 17:04:05 -716.638203 0.008012 BFGS: 881 17:04:06 -716.638206 0.003820 BFGS: 882 17:04:06 -716.638206 0.002569 BFGS: 883 17:04:06 -716.638207 0.001826 BFGS: 884 17:04:06 -716.638207 0.000538 BFGS: 885 17:04:06 -716.638207 0.000443 BFGS: 886 17:04:07 -716.638207 0.000233 BFGS: 887 17:04:07 -716.638207 0.000152 BFGS: 888 17:04:07 -716.638207 0.000112 BFGS: 889 17:04:08 -716.638207 0.000065 BFGS: 890 17:04:08 -716.638207 0.000027 BFGS: 891 17:04:08 -716.638207 0.000009 BFGS: 892 17:04:08 -716.638207 0.000003 BFGS: 893 17:04:09 -716.638207 0.000001 BFGS: 894 17:04:09 -716.638207 0.000000 BFGS: 895 17:04:09 -716.638207 0.000000 BFGS: 896 17:04:10 -716.638207 0.000000 BFGS: 897 17:04:10 -716.638207 0.000000 BFGS: 898 17:04:10 -716.638207 0.000000 BFGS: 899 17:04:11 -716.638207 0.000000 BFGS: 900 17:04:11 -716.638207 0.000000 BFGS: 901 17:04:12 -716.638207 0.000000 Minimization converged after 901 steps. Maximum force component: 9.644212275246488e-09 eV/Angstrom Maximum stress component: 1.6610670106977083e-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'] basis = [[4.70661503e-01 4.05627313e-01 6.76502368e-01] [5.29338497e-01 5.94372687e-01 3.23497632e-01] [7.82858774e-01 7.01243402e-01 8.77536805e-01] [2.17141226e-01 2.98756598e-01 1.22463195e-01] [9.71321701e-01 3.36906406e-01 7.08819942e-01] [2.86782994e-02 6.63093594e-01 2.91180058e-01] [2.44107979e-01 9.89101493e-01 5.54230248e-01] [7.55892021e-01 1.08985073e-02 4.45769752e-01] [0.00000000e+00 1.00000000e+00 1.10139000e-16] [1.94626927e-01 6.78991164e-01 8.69384419e-01] [8.05373073e-01 3.21008836e-01 1.30615581e-01] [8.39105486e-01 4.49331347e-01 4.29076932e-01] [1.60894514e-01 5.50668653e-01 5.70923068e-01] [4.08800175e-01 1.11378349e-01 2.29547388e-01] [5.91199825e-01 8.88621651e-01 7.70452612e-01] [8.72212201e-01 9.14699946e-01 7.51046061e-01] [1.27787799e-01 8.53000545e-02 2.48953939e-01] [8.64028482e-01 1.85828951e-01 2.33474282e-01] [1.35971518e-01 8.14171049e-01 7.66525718e-01] [6.10620556e-01 2.16582382e-01 1.87561906e-01] [3.89379444e-01 7.83417618e-01 8.12438094e-01] [6.88479206e-01 1.44744012e-02 5.08962334e-02] [3.11520794e-01 9.85525599e-01 9.49103767e-01] [5.39803227e-01 8.46723724e-02 9.14344854e-01] [4.60196773e-01 9.15327628e-01 8.56551457e-02] [3.65245620e-01 7.47081924e-01 7.31631094e-02] [6.34754380e-01 2.52918076e-01 9.26836891e-01] [8.32687446e-01 1.18413991e-01 9.19676328e-01] [1.67312554e-01 8.81586009e-01 8.03236717e-02]] cellpar = Cell([[4.5323612341474355, 1.43237068975803, -0.31812852559716426], [-2.068391518654316, 6.759273190820351, -1.924213177171093], [1.504859626377303, -0.6665962147670413, 4.240789520124364]]) forces = [[ 2.73923442e-09 -1.33493931e-10 7.14217513e-09] [-2.73923442e-09 1.33493931e-10 -7.14217513e-09] [-6.06815277e-10 -7.38105350e-09 -3.18977482e-09] [ 6.06815277e-10 7.38105350e-09 3.18977482e-09] [-2.03638517e-09 -1.80131542e-09 7.83616646e-09] [ 2.03638517e-09 1.80131542e-09 -7.83616646e-09] [-4.97073361e-09 -5.73897484e-09 -3.36232039e-09] [ 4.97073361e-09 5.73897484e-09 3.36232039e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.23842843e-09 -9.64421228e-09 2.59011884e-09] [ 4.23842843e-09 9.64421228e-09 -2.59011884e-09] [-1.87525436e-09 3.41885575e-09 -7.99832055e-09] [ 1.87525436e-09 -3.41885575e-09 7.99832055e-09] [-3.78891438e-10 3.95001121e-09 -1.71723975e-10] [ 3.78891438e-10 -3.95001121e-09 1.71723975e-10] [ 1.30723532e-09 -4.37170435e-09 -1.23420975e-09] [-1.30723532e-09 4.37170435e-09 1.23420975e-09] [-3.49317127e-09 4.81682350e-09 3.89483578e-09] [ 3.49317127e-09 -4.81682350e-09 -3.89483578e-09] [-1.39768776e-09 -8.83589891e-09 2.80475479e-09] [ 1.39768776e-09 8.83589891e-09 -2.80475479e-09] [-1.79317145e-09 5.09157422e-09 8.64925126e-09] [ 1.79317145e-09 -5.09157422e-09 -8.64925126e-09] [-1.94864771e-09 -4.19352479e-10 -3.48953353e-09] [ 1.94864771e-09 4.19352479e-10 3.48953353e-09] [ 7.16249915e-10 3.91868443e-09 2.59368971e-10] [-7.16249915e-10 -3.91868443e-09 -2.59368971e-10] [ 6.22107333e-10 -9.12432396e-09 -4.32674987e-09] [-6.22107333e-10 9.12432396e-09 4.32674987e-09]] stress = [ 6.79090341e-11 1.12782014e-10 -1.66106701e-10 -7.58343555e-11 9.04390936e-11 -6.32645837e-11] energy per atom = -24.71166229876022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0