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 11:30:52 325.418649 354.307379 BFGS: 1 11:30:52 155.742323 169.708876 BFGS: 2 11:30:52 105.314871 203.590982 BFGS: 3 11:30:52 80.194423 203.540144 BFGS: 4 11:30:52 56.520511 168.999068 BFGS: 5 11:30:52 34.977228 164.060689 BFGS: 6 11:30:52 16.277916 148.692469 BFGS: 7 11:30:53 -3.322751 130.713775 BFGS: 8 11:30:53 -22.225080 117.582021 BFGS: 9 11:30:53 -39.675054 122.324027 BFGS: 10 11:30:53 -55.195197 104.844853 BFGS: 11 11:30:53 -69.576049 92.207063 BFGS: 12 11:30:53 -83.454334 79.094514 BFGS: 13 11:30:53 -93.499797 66.244233 BFGS: 14 11:30:53 -102.205313 54.241604 BFGS: 15 11:30:53 -110.550498 44.472422 BFGS: 16 11:30:53 -118.355036 35.364698 BFGS: 17 11:30:53 -126.095637 27.393618 BFGS: 18 11:30:53 -133.032663 20.707203 BFGS: 19 11:30:53 -139.013583 16.157385 BFGS: 20 11:30:53 -143.926163 13.601749 BFGS: 21 11:30:53 -148.291459 11.313559 BFGS: 22 11:30:53 -151.536487 10.075199 BFGS: 23 11:30:53 -154.129238 9.430903 BFGS: 24 11:30:53 -156.496423 9.470307 BFGS: 25 11:30:53 -158.851364 10.027890 BFGS: 26 11:30:53 -161.195599 11.051403 BFGS: 27 11:30:53 -163.155592 10.462517 BFGS: 28 11:30:53 -164.753183 4.958072 BFGS: 29 11:30:53 -166.493538 5.537617 BFGS: 30 11:30:53 -168.275258 7.691929 BFGS: 31 11:30:53 -169.994452 8.005830 BFGS: 32 11:30:53 -171.710019 6.227964 BFGS: 33 11:30:53 -173.305097 6.306436 BFGS: 34 11:30:53 -174.880646 6.533520 BFGS: 35 11:30:53 -176.462000 6.800883 BFGS: 36 11:30:53 -178.058207 9.198569 BFGS: 37 11:30:53 -179.664685 12.072123 BFGS: 38 11:30:53 -181.280353 15.435609 BFGS: 39 11:30:53 -182.903718 19.290787 BFGS: 40 11:30:53 -184.532770 23.633225 BFGS: 41 11:30:53 -186.163673 28.467978 BFGS: 42 11:30:54 -187.789602 33.792112 BFGS: 43 11:30:54 -189.394854 39.537613 BFGS: 44 11:30:54 -190.947032 45.513464 BFGS: 45 11:30:54 -192.397137 51.341210 BFGS: 46 11:30:54 -193.707750 56.591046 BFGS: 47 11:30:54 -194.907996 60.770942 BFGS: 48 11:30:54 -196.072047 63.818510 BFGS: 49 11:30:55 -197.246286 65.885628 BFGS: 50 11:30:55 -198.433455 67.089419 BFGS: 51 11:30:55 -199.623270 67.488124 BFGS: 52 11:30:55 -200.809271 67.163316 BFGS: 53 11:30:55 -201.993515 66.281051 BFGS: 54 11:30:56 -203.184119 65.011287 BFGS: 55 11:30:56 -204.379516 63.433618 BFGS: 56 11:30:56 -205.574928 61.571898 BFGS: 57 11:30:56 -206.761358 59.436289 BFGS: 58 11:30:56 -207.936466 57.050783 BFGS: 59 11:30:56 -209.096486 54.406820 BFGS: 60 11:30:56 -210.254676 51.585461 BFGS: 61 11:30:56 -211.412174 48.597455 BFGS: 62 11:30:57 -212.564069 45.612208 BFGS: 63 11:30:57 -213.709160 42.465369 BFGS: 64 11:30:57 -214.844527 39.368894 BFGS: 65 11:30:57 -215.978738 39.194741 BFGS: 66 11:30:57 -217.108211 42.183232 BFGS: 67 11:30:57 -218.240653 46.630922 BFGS: 68 11:30:57 -219.364643 48.921714 BFGS: 69 11:30:58 -220.499743 52.101896 BFGS: 70 11:30:58 -221.648015 54.607287 BFGS: 71 11:30:58 -222.806350 56.935131 BFGS: 72 11:30:58 -223.969799 58.893584 BFGS: 73 11:30:58 -225.129408 60.477300 BFGS: 74 11:30:58 -226.280127 61.642402 BFGS: 75 11:30:58 -227.411871 62.295100 BFGS: 76 11:30:58 -228.524218 62.546008 BFGS: 77 11:30:59 -229.614622 62.341077 BFGS: 78 11:30:59 -230.693421 61.966295 BFGS: 79 11:30:59 -231.763510 61.343139 BFGS: 80 11:30:59 -232.833244 61.123743 BFGS: 81 11:30:59 -233.903785 60.642832 BFGS: 82 11:30:59 -234.979666 60.546465 BFGS: 83 11:30:59 -236.063385 59.804862 BFGS: 84 11:31:00 -237.156598 59.422413 BFGS: 85 11:31:00 -238.259489 58.567754 BFGS: 86 11:31:00 -239.368710 57.956180 BFGS: 87 11:31:00 -240.483738 56.843564 BFGS: 88 11:31:00 -241.601029 55.945749 BFGS: 89 11:31:00 -242.726835 54.314701 BFGS: 90 11:31:00 -243.863292 52.859928 BFGS: 91 11:31:00 -245.020898 51.932107 BFGS: 92 11:31:01 -246.184181 51.023250 BFGS: 93 11:31:01 -247.366023 50.870946 BFGS: 94 11:31:01 -248.555052 52.004477 BFGS: 95 11:31:01 -249.754939 53.178457 BFGS: 96 11:31:01 -250.957349 54.281500 BFGS: 97 11:31:02 -252.166373 55.222720 BFGS: 98 11:31:02 -253.379535 56.177248 BFGS: 99 11:31:02 -254.597325 57.048704 BFGS: 100 11:31:02 -255.819055 57.866409 BFGS: 101 11:31:02 -257.041984 58.657871 BFGS: 102 11:31:02 -258.268572 59.386055 BFGS: 103 11:31:02 -259.496814 60.087044 BFGS: 104 11:31:03 -260.727490 60.725864 BFGS: 105 11:31:03 -261.960503 61.339164 BFGS: 106 11:31:03 -263.195299 61.891250 BFGS: 107 11:31:03 -264.432046 62.403614 BFGS: 108 11:31:03 -265.671996 62.853881 BFGS: 109 11:31:03 -266.914636 63.261204 BFGS: 110 11:31:04 -268.158960 63.595563 BFGS: 111 11:31:04 -269.405759 63.878449 BFGS: 112 11:31:04 -270.653766 64.085935 BFGS: 113 11:31:04 -271.902580 64.239968 BFGS: 114 11:31:04 -273.152501 64.330276 BFGS: 115 11:31:05 -274.402716 64.369319 BFGS: 116 11:31:05 -275.652332 65.430326 BFGS: 117 11:31:05 -276.904318 66.454879 BFGS: 118 11:31:06 -278.160361 67.481160 BFGS: 119 11:31:06 -279.425547 68.331990 BFGS: 120 11:31:06 -280.706555 69.253389 BFGS: 121 11:31:06 -282.010067 69.929656 BFGS: 122 11:31:06 -283.338065 70.760550 BFGS: 123 11:31:07 -284.689056 71.279865 BFGS: 124 11:31:07 -286.057530 71.962893 BFGS: 125 11:31:07 -287.438678 72.271760 BFGS: 126 11:31:07 -288.828021 72.729588 BFGS: 127 11:31:07 -290.222529 72.740531 BFGS: 128 11:31:07 -291.621908 72.887884 BFGS: 129 11:31:08 -293.019879 72.580839 BFGS: 130 11:31:08 -294.420762 72.280234 BFGS: 131 11:31:08 -295.817847 71.719272 BFGS: 132 11:31:08 -297.215385 70.987576 BFGS: 133 11:31:08 -298.609939 70.170095 BFGS: 134 11:31:08 -300.003161 69.138271 BFGS: 135 11:31:09 -301.391162 67.993340 BFGS: 136 11:31:09 -302.781126 66.847635 BFGS: 137 11:31:09 -304.165511 65.322237 BFGS: 138 11:31:09 -305.546765 64.128523 BFGS: 139 11:31:09 -306.935930 62.433936 BFGS: 140 11:31:09 -308.317754 62.323134 BFGS: 141 11:31:09 -309.712713 62.450304 BFGS: 142 11:31:10 -311.105730 62.245140 BFGS: 143 11:31:10 -312.510591 62.281494 BFGS: 144 11:31:10 -313.928300 61.975096 BFGS: 145 11:31:10 -315.356336 61.793259 BFGS: 146 11:31:10 -316.807189 61.376431 BFGS: 147 11:31:10 -318.262780 61.305296 BFGS: 148 11:31:11 -319.741104 61.269664 BFGS: 149 11:31:11 -321.219326 60.883141 BFGS: 150 11:31:11 -322.715766 60.570800 BFGS: 151 11:31:11 -324.208218 59.925085 BFGS: 152 11:31:11 -325.714592 59.429473 BFGS: 153 11:31:11 -327.221640 58.628922 BFGS: 154 11:31:11 -328.740006 57.975413 BFGS: 155 11:31:12 -330.260832 57.080981 BFGS: 156 11:31:12 -331.788465 56.304368 BFGS: 157 11:31:12 -333.323362 55.310331 BFGS: 158 11:31:12 -334.866641 54.443081 BFGS: 159 11:31:12 -336.422743 53.346716 BFGS: 160 11:31:12 -337.981748 52.516617 BFGS: 161 11:31:12 -339.562605 51.760658 BFGS: 162 11:31:13 -341.140273 51.109245 BFGS: 163 11:31:13 -342.742871 50.433846 BFGS: 164 11:31:13 -344.347368 50.494270 BFGS: 165 11:31:13 -345.973634 50.734767 BFGS: 166 11:31:13 -347.607672 50.883617 BFGS: 167 11:31:13 -349.261094 51.116510 BFGS: 168 11:31:14 -350.925464 51.307555 BFGS: 169 11:31:14 -352.604691 51.550005 BFGS: 170 11:31:14 -354.292117 51.764809 BFGS: 171 11:31:14 -355.989748 52.012136 BFGS: 172 11:31:14 -357.692815 52.229145 BFGS: 173 11:31:14 -359.400608 52.456343 BFGS: 174 11:31:15 -361.110519 52.656405 BFGS: 175 11:31:15 -362.820546 52.844913 BFGS: 176 11:31:15 -364.528800 53.003150 BFGS: 177 11:31:15 -366.237044 53.131684 BFGS: 178 11:31:15 -367.944957 53.226294 BFGS: 179 11:31:15 -369.653500 53.274671 BFGS: 180 11:31:16 -371.362050 53.276391 BFGS: 181 11:31:16 -373.073161 53.211300 BFGS: 182 11:31:16 -374.787573 53.084070 BFGS: 183 11:31:16 -376.504133 52.875651 BFGS: 184 11:31:16 -378.226504 52.588239 BFGS: 185 11:31:16 -379.955446 52.196516 BFGS: 186 11:31:17 -381.694781 51.714397 BFGS: 187 11:31:17 -383.443924 51.120514 BFGS: 188 11:31:17 -385.205766 50.437252 BFGS: 189 11:31:17 -386.981456 49.629238 BFGS: 190 11:31:17 -388.780822 48.762026 BFGS: 191 11:31:18 -390.601059 47.765127 BFGS: 192 11:31:18 -392.452247 46.756140 BFGS: 193 11:31:18 -394.326000 45.632935 BFGS: 194 11:31:18 -396.238148 44.567446 BFGS: 195 11:31:18 -398.173576 43.377416 BFGS: 196 11:31:18 -400.152626 42.317718 BFGS: 197 11:31:19 -402.153294 41.138290 BFGS: 198 11:31:19 -404.194657 40.142682 BFGS: 199 11:31:19 -406.258592 39.049429 BFGS: 200 11:31:19 -408.353063 38.138469 BFGS: 201 11:31:19 -410.469186 37.183017 BFGS: 202 11:31:19 -412.603115 36.362748 BFGS: 203 11:31:20 -414.747284 35.537589 BFGS: 204 11:31:20 -416.897217 34.785889 BFGS: 205 11:31:20 -419.049830 34.043779 BFGS: 206 11:31:20 -421.206962 33.326956 BFGS: 207 11:31:20 -423.369974 32.608310 BFGS: 208 11:31:21 -425.536997 31.899634 BFGS: 209 11:31:21 -427.718134 31.142961 BFGS: 210 11:31:21 -429.902901 30.385574 BFGS: 211 11:31:21 -432.098391 29.571012 BFGS: 212 11:31:22 -434.291251 28.777710 BFGS: 213 11:31:22 -436.497810 27.930747 BFGS: 214 11:31:22 -438.699987 27.169796 BFGS: 215 11:31:22 -440.924737 27.529014 BFGS: 216 11:31:23 -443.137069 28.295407 BFGS: 217 11:31:23 -445.391093 29.141800 BFGS: 218 11:31:23 -447.629295 29.704707 BFGS: 219 11:31:23 -449.881094 30.322946 BFGS: 220 11:31:23 -452.162090 30.797060 BFGS: 221 11:31:23 -454.376692 31.118937 BFGS: 222 11:31:23 -456.649768 31.494045 BFGS: 223 11:31:24 -458.827388 31.611927 BFGS: 224 11:31:24 -461.048940 31.846858 BFGS: 225 11:31:24 -463.190637 31.884413 BFGS: 226 11:31:24 -465.335358 31.988396 BFGS: 227 11:31:24 -467.420228 32.000761 BFGS: 228 11:31:24 -469.483316 32.040169 BFGS: 229 11:31:24 -471.504141 32.034103 BFGS: 230 11:31:24 -473.501499 32.031417 BFGS: 231 11:31:24 -475.472446 31.994401 BFGS: 232 11:31:24 -477.429188 31.938434 BFGS: 233 11:31:25 -479.382551 31.828493 BFGS: 234 11:31:25 -481.346650 31.665537 BFGS: 235 11:31:25 -483.337825 31.403519 BFGS: 236 11:31:25 -485.338022 31.046361 BFGS: 237 11:31:25 -487.338569 30.544151 BFGS: 238 11:31:25 -489.338745 29.918178 BFGS: 239 11:31:25 -491.347791 29.097751 BFGS: 240 11:31:25 -493.349034 28.127711 BFGS: 241 11:31:25 -495.316651 26.921781 BFGS: 242 11:31:26 -497.087313 25.706037 BFGS: 243 11:31:26 -498.709649 24.390736 BFGS: 244 11:31:26 -500.248132 23.177189 BFGS: 245 11:31:26 -501.715825 21.881351 BFGS: 246 11:31:26 -503.156864 20.723308 BFGS: 247 11:31:26 -504.555128 19.460232 BFGS: 248 11:31:26 -505.960097 18.472190 BFGS: 249 11:31:26 -507.337113 17.893917 BFGS: 250 11:31:26 -508.742963 17.354305 BFGS: 251 11:31:26 -510.140585 16.781130 BFGS: 252 11:31:26 -511.583244 16.262213 BFGS: 253 11:31:26 -513.007665 15.725993 BFGS: 254 11:31:26 -514.385063 15.299350 BFGS: 255 11:31:26 -515.757918 14.881048 BFGS: 256 11:31:26 -517.116171 14.572973 BFGS: 257 11:31:26 -518.500152 14.331403 BFGS: 258 11:31:26 -519.864214 14.240021 BFGS: 259 11:31:27 -521.204871 14.293109 BFGS: 260 11:31:27 -522.424136 14.469305 BFGS: 261 11:31:27 -523.529041 14.740684 BFGS: 262 11:31:27 -524.548197 15.040916 BFGS: 263 11:31:27 -525.505371 15.375857 BFGS: 264 11:31:27 -526.427672 15.688915 BFGS: 265 11:31:27 -527.328542 16.013691 BFGS: 266 11:31:27 -528.223903 16.293848 BFGS: 267 11:31:27 -529.117103 16.569158 BFGS: 268 11:31:27 -530.011984 16.775940 BFGS: 269 11:31:27 -530.896710 16.937599 BFGS: 270 11:31:27 -531.751158 16.994011 BFGS: 271 11:31:27 -532.561524 16.969930 BFGS: 272 11:31:27 -533.343961 16.842893 BFGS: 273 11:31:27 -534.128442 16.675759 BFGS: 274 11:31:27 -534.927118 16.471856 BFGS: 275 11:31:27 -535.749988 16.256264 BFGS: 276 11:31:27 -536.593352 16.199198 BFGS: 277 11:31:27 -537.463385 16.502103 BFGS: 278 11:31:28 -538.356577 16.779060 BFGS: 279 11:31:28 -539.280268 17.062236 BFGS: 280 11:31:28 -540.233721 17.302726 BFGS: 281 11:31:28 -541.221959 17.550141 BFGS: 282 11:31:28 -542.244721 17.747000 BFGS: 283 11:31:28 -543.302953 17.950494 BFGS: 284 11:31:28 -544.395171 18.098101 BFGS: 285 11:31:28 -545.517756 18.255402 BFGS: 286 11:31:28 -546.664468 18.362002 BFGS: 287 11:31:28 -547.825658 18.482826 BFGS: 288 11:31:28 -548.987003 18.569761 BFGS: 289 11:31:28 -550.131294 18.691064 BFGS: 290 11:31:28 -551.240977 18.803746 BFGS: 291 11:31:28 -552.306364 18.989988 BFGS: 292 11:31:28 -553.309873 19.207876 BFGS: 293 11:31:28 -554.263757 19.497874 BFGS: 294 11:31:28 -555.150456 19.853175 BFGS: 295 11:31:29 -556.011659 20.165247 BFGS: 296 11:31:29 -556.829066 20.529222 BFGS: 297 11:31:29 -557.629490 20.806925 BFGS: 298 11:31:29 -558.405345 21.036613 BFGS: 299 11:31:29 -559.165730 21.199345 BFGS: 300 11:31:29 -559.908389 21.291309 BFGS: 301 11:31:29 -560.640001 21.340874 BFGS: 302 11:31:29 -561.360746 21.337258 BFGS: 303 11:31:29 -562.082004 21.314892 BFGS: 304 11:31:29 -562.807163 21.253348 BFGS: 305 11:31:29 -563.554478 21.212011 BFGS: 306 11:31:29 -564.323667 21.134185 BFGS: 307 11:31:29 -565.134300 21.100924 BFGS: 308 11:31:29 -565.973201 21.545092 BFGS: 309 11:31:29 -566.866224 22.241598 BFGS: 310 11:31:29 -567.805999 22.803988 BFGS: 311 11:31:29 -568.807435 23.445191 BFGS: 312 11:31:29 -569.865093 23.995841 BFGS: 313 11:31:29 -570.973252 24.602304 BFGS: 314 11:31:30 -572.125235 25.136774 BFGS: 315 11:31:30 -573.296757 25.688693 BFGS: 316 11:31:30 -574.480556 26.243241 BFGS: 317 11:31:30 -575.649446 26.674769 BFGS: 318 11:31:30 -576.797686 27.297709 BFGS: 319 11:31:30 -577.909217 27.577675 BFGS: 320 11:31:30 -578.983853 28.249526 BFGS: 321 11:31:30 -580.008726 28.441528 BFGS: 322 11:31:30 -580.945846 28.958979 BFGS: 323 11:31:30 -581.819702 28.776062 BFGS: 324 11:31:30 -582.651521 28.552820 BFGS: 325 11:31:30 -583.513859 28.129572 BFGS: 326 11:31:30 -584.350109 27.941922 BFGS: 327 11:31:30 -585.188304 27.657751 BFGS: 328 11:31:30 -585.985487 27.480228 BFGS: 329 11:31:31 -586.781206 27.201027 BFGS: 330 11:31:31 -587.543875 27.025331 BFGS: 331 11:31:31 -588.307967 26.766956 BFGS: 332 11:31:31 -589.049537 26.612446 BFGS: 333 11:31:31 -589.796865 26.387063 BFGS: 334 11:31:31 -590.531988 26.266163 BFGS: 335 11:31:31 -591.276362 26.069483 BFGS: 336 11:31:31 -592.016364 25.983280 BFGS: 337 11:31:31 -592.725196 25.825100 BFGS: 338 11:31:31 -593.405071 25.761457 BFGS: 339 11:31:31 -594.063737 25.636771 BFGS: 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10.162960 BFGS: 681 11:31:57 -711.687457 10.227196 BFGS: 682 11:31:57 -711.798329 10.282136 BFGS: 683 11:31:57 -711.901668 10.333055 BFGS: 684 11:31:58 -712.000952 10.362358 BFGS: 685 11:31:58 -712.095839 10.377243 BFGS: 686 11:31:58 -712.190805 10.354261 BFGS: 687 11:31:58 -712.285492 10.304817 BFGS: 688 11:31:58 -712.381604 10.201481 BFGS: 689 11:31:58 -712.481714 10.061357 BFGS: 690 11:31:58 -712.587678 9.861385 BFGS: 691 11:31:58 -712.701142 9.616281 BFGS: 692 11:31:58 -712.822682 9.312516 BFGS: 693 11:31:58 -712.953060 8.957492 BFGS: 694 11:31:58 -713.090636 8.552342 BFGS: 695 11:31:58 -713.235694 8.096143 BFGS: 696 11:31:58 -713.385752 7.598640 BFGS: 697 11:31:59 -713.538744 7.049432 BFGS: 698 11:31:59 -713.690618 6.477933 BFGS: 699 11:31:59 -713.837544 5.861920 BFGS: 700 11:31:59 -713.971967 5.265753 BFGS: 701 11:31:59 -714.088339 4.656986 BFGS: 702 11:31:59 -714.185121 4.209972 BFGS: 703 11:31:59 -714.258276 4.692481 BFGS: 704 11:31:59 -714.305484 4.672376 BFGS: 705 11:32:00 -714.350180 4.709338 BFGS: 706 11:32:00 -714.412539 4.426149 BFGS: 707 11:32:00 -714.459307 4.249052 BFGS: 708 11:32:00 -714.495143 4.163105 BFGS: 709 11:32:00 -714.540831 4.058477 BFGS: 710 11:32:00 -714.583909 4.042607 BFGS: 711 11:32:00 -714.614488 4.001649 BFGS: 712 11:32:00 -714.632900 3.982144 BFGS: 713 11:32:00 -714.649813 3.884941 BFGS: 714 11:32:00 -714.669235 3.687442 BFGS: 715 11:32:00 -714.689940 3.429173 BFGS: 716 11:32:00 -714.710644 3.132031 BFGS: 717 11:32:00 -714.727013 2.954743 BFGS: 718 11:32:00 -714.739189 2.856846 BFGS: 719 11:32:01 -714.746584 2.881041 BFGS: 720 11:32:01 -714.753301 2.884043 BFGS: 721 11:32:01 -714.762716 2.923216 BFGS: 722 11:32:01 -714.773770 2.926914 BFGS: 723 11:32:01 -714.785894 2.957461 BFGS: 724 11:32:01 -714.799170 2.966229 BFGS: 725 11:32:01 -714.817268 2.979745 BFGS: 726 11:32:01 -714.845308 2.958804 BFGS: 727 11:32:01 -714.876068 2.910294 BFGS: 728 11:32:01 -714.907126 2.864149 BFGS: 729 11:32:02 -714.938001 2.806161 BFGS: 730 11:32:02 -714.968918 2.752406 BFGS: 731 11:32:02 -714.999129 2.695821 BFGS: 732 11:32:02 -715.028902 2.641976 BFGS: 733 11:32:02 -715.057879 2.589420 BFGS: 734 11:32:02 -715.085941 2.537313 BFGS: 735 11:32:02 -715.112905 2.486369 BFGS: 736 11:32:02 -715.138795 2.436425 BFGS: 737 11:32:02 -715.163480 2.386682 BFGS: 738 11:32:02 -715.186898 2.337316 BFGS: 739 11:32:02 -715.209067 2.290045 BFGS: 740 11:32:02 -715.229912 2.242844 BFGS: 741 11:32:02 -715.249387 2.196960 BFGS: 742 11:32:02 -715.267506 2.149593 BFGS: 743 11:32:02 -715.284335 2.104252 BFGS: 744 11:32:03 -715.299720 2.057066 BFGS: 745 11:32:03 -715.313844 2.009886 BFGS: 746 11:32:03 -715.326646 1.966844 BFGS: 747 11:32:03 -715.338253 1.921634 BFGS: 748 11:32:03 -715.348747 1.879211 BFGS: 749 11:32:03 -715.358302 1.841216 BFGS: 750 11:32:03 -715.367000 1.800433 BFGS: 751 11:32:03 -715.375305 1.764510 BFGS: 752 11:32:03 -715.383702 1.724060 BFGS: 753 11:32:03 -715.392908 1.687570 BFGS: 754 11:32:03 -715.404190 1.658803 BFGS: 755 11:32:03 -715.418876 1.743664 BFGS: 756 11:32:04 -715.440359 1.869722 BFGS: 757 11:32:04 -715.467646 1.895973 BFGS: 758 11:32:04 -715.488285 1.842763 BFGS: 759 11:32:04 -715.502367 1.879838 BFGS: 760 11:32:04 -715.513642 1.820034 BFGS: 761 11:32:04 -715.521970 1.751075 BFGS: 762 11:32:04 -715.532753 1.924354 BFGS: 763 11:32:04 -715.542189 2.071997 BFGS: 764 11:32:04 -715.551843 2.187712 BFGS: 765 11:32:05 -715.561123 2.265102 BFGS: 766 11:32:05 -715.570932 2.312522 BFGS: 767 11:32:05 -715.581223 2.342943 BFGS: 768 11:32:05 -715.592693 2.358471 BFGS: 769 11:32:05 -715.605247 2.359756 BFGS: 770 11:32:05 -715.619057 2.346396 BFGS: 771 11:32:05 -715.633448 2.325068 BFGS: 772 11:32:05 -715.649092 2.288407 BFGS: 773 11:32:05 -715.664509 2.254399 BFGS: 774 11:32:05 -715.680383 2.211502 BFGS: 775 11:32:06 -715.694593 2.186276 BFGS: 776 11:32:06 -715.709401 2.269105 BFGS: 777 11:32:06 -715.722507 2.340760 BFGS: 778 11:32:06 -715.735639 2.407030 BFGS: 779 11:32:06 -715.747912 2.451998 BFGS: 780 11:32:06 -715.760578 2.489974 BFGS: 781 11:32:06 -715.773340 2.517277 BFGS: 782 11:32:06 -715.786991 2.549566 BFGS: 783 11:32:06 -715.800553 2.577707 BFGS: 784 11:32:07 -715.814724 2.689301 BFGS: 785 11:32:07 -715.828992 2.807219 BFGS: 786 11:32:07 -715.843945 2.931594 BFGS: 787 11:32:07 -715.858947 3.057750 BFGS: 788 11:32:07 -715.874493 3.188168 BFGS: 789 11:32:07 -715.890069 3.314045 BFGS: 790 11:32:07 -715.906610 3.430127 BFGS: 791 11:32:07 -715.924357 3.509739 BFGS: 792 11:32:08 -715.942494 3.450080 BFGS: 793 11:32:08 -715.962932 3.289446 BFGS: 794 11:32:08 -715.985064 3.026058 BFGS: 795 11:32:08 -716.007221 2.779783 BFGS: 796 11:32:08 -716.032913 2.649955 BFGS: 797 11:32:08 -716.065779 2.320794 BFGS: 798 11:32:08 -716.081605 2.283494 BFGS: 799 11:32:08 -716.100445 2.204633 BFGS: 800 11:32:08 -716.121797 2.302840 BFGS: 801 11:32:08 -716.141272 2.227773 BFGS: 802 11:32:08 -716.153537 2.138092 BFGS: 803 11:32:08 -716.166125 1.900130 BFGS: 804 11:32:08 -716.172819 1.997425 BFGS: 805 11:32:08 -716.178046 2.103080 BFGS: 806 11:32:08 -716.181903 2.062000 BFGS: 807 11:32:09 -716.184873 1.961560 BFGS: 808 11:32:09 -716.187095 1.888544 BFGS: 809 11:32:09 -716.188945 1.957407 BFGS: 810 11:32:09 -716.190497 1.988964 BFGS: 811 11:32:09 -716.191622 2.044148 BFGS: 812 11:32:09 -716.192528 2.056348 BFGS: 813 11:32:09 -716.193436 2.088655 BFGS: 814 11:32:09 -716.194796 2.109735 BFGS: 815 11:32:09 -716.197240 2.157924 BFGS: 816 11:32:09 -716.202114 2.224836 BFGS: 817 11:32:09 -716.210489 2.333441 BFGS: 818 11:32:10 -716.221650 2.397285 BFGS: 819 11:32:10 -716.231954 2.427284 BFGS: 820 11:32:10 -716.238967 2.333136 BFGS: 821 11:32:10 -716.243269 2.305857 BFGS: 822 11:32:10 -716.248351 2.302982 BFGS: 823 11:32:10 -716.255537 2.330815 BFGS: 824 11:32:10 -716.265100 2.314836 BFGS: 825 11:32:10 -716.275093 2.303292 BFGS: 826 11:32:10 -716.284895 2.277854 BFGS: 827 11:32:11 -716.295081 2.257306 BFGS: 828 11:32:11 -716.305239 2.236942 BFGS: 829 11:32:11 -716.315339 2.221948 BFGS: 830 11:32:11 -716.325230 2.207388 BFGS: 831 11:32:11 -716.334693 2.196134 BFGS: 832 11:32:11 -716.343590 2.189122 BFGS: 833 11:32:11 -716.351821 2.177302 BFGS: 834 11:32:11 -716.358980 2.164727 BFGS: 835 11:32:11 -716.364956 2.151444 BFGS: 836 11:32:11 -716.369502 2.139664 BFGS: 837 11:32:12 -716.372397 2.121890 BFGS: 838 11:32:12 -716.373270 2.128114 BFGS: 839 11:32:12 -716.373668 2.137943 BFGS: 840 11:32:12 -716.374109 2.111244 BFGS: 841 11:32:12 -716.374353 2.107007 BFGS: 842 11:32:12 -716.374726 2.069002 BFGS: 843 11:32:12 -716.375421 2.059292 BFGS: 844 11:32:12 -716.378000 2.086706 BFGS: 845 11:32:12 -716.382786 2.093390 BFGS: 846 11:32:12 -716.399376 2.092520 BFGS: 847 11:32:12 -716.418472 2.025749 BFGS: 848 11:32:12 -716.437060 1.947030 BFGS: 849 11:32:12 -716.456779 1.850812 BFGS: 850 11:32:13 -716.477461 1.741613 BFGS: 851 11:32:13 -716.498762 1.620273 BFGS: 852 11:32:13 -716.520206 1.484759 BFGS: 853 11:32:13 -716.541034 1.339440 BFGS: 854 11:32:13 -716.560469 1.185425 BFGS: 855 11:32:13 -716.577485 1.035712 BFGS: 856 11:32:13 -716.592773 0.866165 BFGS: 857 11:32:13 -716.604707 0.759178 BFGS: 858 11:32:13 -716.613084 0.747177 BFGS: 859 11:32:13 -716.618020 0.764259 BFGS: 860 11:32:14 -716.618752 0.776949 BFGS: 861 11:32:14 -716.618936 0.779572 BFGS: 862 11:32:14 -716.619833 0.795759 BFGS: 863 11:32:14 -716.620957 0.789708 BFGS: 864 11:32:14 -716.622835 0.778225 BFGS: 865 11:32:14 -716.625569 0.705750 BFGS: 866 11:32:14 -716.629952 0.488304 BFGS: 867 11:32:14 -716.634422 0.270246 BFGS: 868 11:32:14 -716.636894 0.175510 BFGS: 869 11:32:14 -716.637914 0.110738 BFGS: 870 11:32:14 -716.638127 0.057829 BFGS: 871 11:32:14 -716.638187 0.018443 BFGS: 872 11:32:15 -716.638202 0.008696 BFGS: 873 11:32:15 -716.638205 0.004329 BFGS: 874 11:32:15 -716.638206 0.003666 BFGS: 875 11:32:15 -716.638206 0.002367 BFGS: 876 11:32:15 -716.638207 0.001470 BFGS: 877 11:32:15 -716.638207 0.000955 BFGS: 878 11:32:15 -716.638207 0.000326 BFGS: 879 11:32:15 -716.638207 0.000122 BFGS: 880 11:32:15 -716.638207 0.000054 BFGS: 881 11:32:16 -716.638207 0.000029 BFGS: 882 11:32:16 -716.638207 0.000012 BFGS: 883 11:32:16 -716.638207 0.000005 BFGS: 884 11:32:16 -716.638207 0.000003 BFGS: 885 11:32:16 -716.638207 0.000002 BFGS: 886 11:32:16 -716.638207 0.000001 BFGS: 887 11:32:16 -716.638207 0.000000 BFGS: 888 11:32:16 -716.638207 0.000000 BFGS: 889 11:32:16 -716.638207 0.000000 BFGS: 890 11:32:17 -716.638207 0.000000 BFGS: 891 11:32:17 -716.638207 0.000000 BFGS: 892 11:32:17 -716.638207 0.000000 BFGS: 893 11:32:17 -716.638207 0.000000 BFGS: 894 11:32:17 -716.638207 0.000000 BFGS: 895 11:32:17 -716.638207 0.000000 Minimization converged after 895 steps. Maximum force component: 1.0335345665673373e-08 eV/Angstrom Maximum stress component: 2.9709327025593236e-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([[4.651007088414635, 0.972118911229764, -0.3439590009719937], [-1.3495586495230554, 7.170647090639976, -0.6550768253714813], [1.5867287489697215, -1.5385751499142446, 3.9759687055259514]]) forces = [[ 2.57129368e-09 1.07796573e-09 -6.23472493e-09] [-2.57129368e-09 -1.07796573e-09 6.23472493e-09] [ 6.00757251e-10 -9.49039020e-09 -2.66574227e-09] [-6.00757251e-10 9.49039020e-09 2.66574227e-09] [-1.97026096e-10 -9.09475608e-10 -9.18020049e-09] [ 1.97026096e-10 9.09475608e-10 9.18020049e-09] [ 4.58313587e-10 -5.21189894e-09 -2.89052371e-09] [-4.58313587e-10 5.21189894e-09 2.89052371e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.95231563e-09 4.68548808e-09 -8.89583880e-09] [-1.95231563e-09 -4.68548808e-09 8.89583880e-09] [-4.67854300e-09 -2.97961649e-09 -5.05547450e-10] [ 4.67854300e-09 2.97961649e-09 5.05547450e-10] [-1.12024161e-09 4.14269548e-09 1.30311155e-09] [ 1.12024161e-09 -4.14269548e-09 -1.30311155e-09] [-8.71807260e-10 4.06057610e-10 -1.03353457e-08] [ 8.71807260e-10 -4.06057610e-10 1.03353457e-08] [-2.77147853e-09 4.84708943e-09 1.35860540e-09] [ 2.77147853e-09 -4.84708943e-09 -1.35860540e-09] [ 2.49289117e-09 -3.52735864e-09 5.51347250e-09] [-2.49289117e-09 3.52735864e-09 -5.51347250e-09] [ 4.54693408e-09 4.47597147e-09 2.19955638e-09] [-4.54693408e-09 -4.47597147e-09 -2.19955638e-09] [ 3.24937615e-09 -6.58391213e-09 -4.04991158e-09] [-3.24937615e-09 6.58391213e-09 4.04991158e-09] [-9.70911187e-10 -3.35089067e-09 8.01722957e-11] [ 9.70911187e-10 3.35089067e-09 -8.01722957e-11] [ 1.72366337e-09 -2.03568094e-09 -1.25052320e-09] [-1.72366337e-09 2.03568094e-09 1.25052320e-09]] stress = [-1.02912181e-10 8.75075056e-11 -2.97093270e-10 1.22190076e-10 -6.98756468e-11 1.60731129e-10] energy per atom = -24.711662298760118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0