element(s): ['Cr', 'O'] AFLOW prototype label: A3B8_mC22_12_ai_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0149', '0.60556412', '0.73225438', '87.435', '0.63851282', '0.2380902', '0.21404257', '0.9229841', '0.31394113', '0.53260005', '0.5325712', '0.25448344', '0.1983325'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.36148718 0. 0.7619098 ] [0.78595743 0. 0.0770159 ] [0.68605887 0. 0.46739995] [0.4674288 0.25448344 0.8016675 ]] spacegroup = 12 cell = [[9.0149, 0, 0], [0, 5.4591, 0], [0.29542180912738, 0, 6.5945862186108]] ========================================= Step Time Energy fmax BFGS: 0 10:20:30 191.299883 344.395847 BFGS: 1 10:20:31 98.128942 161.987793 BFGS: 2 10:20:31 49.210646 181.613169 BFGS: 3 10:20:31 34.698387 152.942333 BFGS: 4 10:20:31 9.925917 136.552539 BFGS: 5 10:20:31 -7.478085 123.916164 BFGS: 6 10:20:31 -20.025892 115.450170 BFGS: 7 10:20:31 -31.892258 107.347116 BFGS: 8 10:20:31 -43.960981 97.724980 BFGS: 9 10:20:31 -56.580283 85.472734 BFGS: 10 10:20:31 -69.117082 70.921212 BFGS: 11 10:20:31 -78.792676 58.208188 BFGS: 12 10:20:31 -86.573055 47.285792 BFGS: 13 10:20:31 -92.997962 37.954439 BFGS: 14 10:20:31 -98.374294 30.021105 BFGS: 15 10:20:31 -102.881233 23.352434 BFGS: 16 10:20:31 -106.650451 17.818585 BFGS: 17 10:20:31 -109.797658 13.331443 BFGS: 18 10:20:31 -112.441228 9.787593 BFGS: 19 10:20:31 -114.486142 7.691647 BFGS: 20 10:20:31 -116.105542 6.336862 BFGS: 21 10:20:32 -117.496165 5.301938 BFGS: 22 10:20:32 -118.769751 4.481742 BFGS: 23 10:20:32 -119.995972 4.654449 BFGS: 24 10:20:32 -121.219650 4.821148 BFGS: 25 10:20:32 -122.496939 4.988976 BFGS: 26 10:20:32 -123.888999 5.159205 BFGS: 27 10:20:32 -125.415078 5.332686 BFGS: 28 10:20:32 -127.091840 5.579826 BFGS: 29 10:20:32 -128.998073 5.828541 BFGS: 30 10:20:32 -131.182640 6.641425 BFGS: 31 10:20:32 -133.537230 7.751137 BFGS: 32 10:20:32 -136.072482 8.951908 BFGS: 33 10:20:32 -138.788650 10.154047 BFGS: 34 10:20:32 -141.665781 11.177825 BFGS: 35 10:20:32 -144.645376 11.606474 BFGS: 36 10:20:32 -147.614743 10.500150 BFGS: 37 10:20:32 -150.453097 7.456982 BFGS: 38 10:20:32 -152.505843 7.754510 BFGS: 39 10:20:32 -154.246761 8.100136 BFGS: 40 10:20:32 -155.877751 8.471436 BFGS: 41 10:20:32 -157.435245 8.856430 BFGS: 42 10:20:32 -158.956990 9.230111 BFGS: 43 10:20:32 -160.454397 9.591743 BFGS: 44 10:20:32 -161.930608 9.942270 BFGS: 45 10:20:32 -163.382526 10.281550 BFGS: 46 10:20:32 -164.805952 10.595474 BFGS: 47 10:20:32 -166.196433 10.878042 BFGS: 48 10:20:32 -167.548545 11.133480 BFGS: 49 10:20:32 -168.859104 11.354421 BFGS: 50 10:20:32 -170.126037 11.784513 BFGS: 51 10:20:32 -171.347696 12.737506 BFGS: 52 10:20:32 -172.525014 13.629110 BFGS: 53 10:20:32 -173.661035 14.447650 BFGS: 54 10:20:32 -174.759717 15.196033 BFGS: 55 10:20:32 -175.825727 15.875054 BFGS: 56 10:20:32 -176.863799 16.490949 BFGS: 57 10:20:32 -177.878607 17.049176 BFGS: 58 10:20:32 -178.874888 17.555941 BFGS: 59 10:20:32 -179.855749 18.020974 BFGS: 60 10:20:32 -180.824279 18.451028 BFGS: 61 10:20:32 -181.783861 18.848243 BFGS: 62 10:20:32 -182.735311 19.212370 BFGS: 63 10:20:32 -183.680214 19.557929 BFGS: 64 10:20:32 -184.620096 19.874172 BFGS: 65 10:20:32 -185.556226 20.175722 BFGS: 66 10:20:33 -186.489511 20.459324 BFGS: 67 10:20:33 -187.420631 20.727100 BFGS: 68 10:20:33 -188.349949 20.978761 BFGS: 69 10:20:33 -189.278101 21.213639 BFGS: 70 10:20:33 -190.205264 21.436376 BFGS: 71 10:20:33 -191.126349 21.629339 BFGS: 72 10:20:33 -192.086286 21.754476 BFGS: 73 10:20:33 -193.101469 22.141129 BFGS: 74 10:20:33 -193.932056 22.365509 BFGS: 75 10:20:33 -194.782876 22.598489 BFGS: 76 10:20:33 -195.556480 22.772492 BFGS: 77 10:20:33 -196.312602 22.943914 BFGS: 78 10:20:33 -197.040490 23.085056 BFGS: 79 10:20:33 -197.745650 23.225331 BFGS: 80 10:20:33 -198.440934 23.345171 BFGS: 81 10:20:33 -199.126689 23.463513 BFGS: 82 10:20:33 -199.801632 23.575351 BFGS: 83 10:20:33 -200.474808 23.681212 BFGS: 84 10:20:33 -201.145228 23.785027 BFGS: 85 10:20:33 -201.815901 23.887395 BFGS: 86 10:20:33 -202.489007 23.987843 BFGS: 87 10:20:33 -203.163959 24.088209 BFGS: 88 10:20:33 -203.846311 24.186843 BFGS: 89 10:20:33 -204.534594 24.284782 BFGS: 90 10:20:33 -205.230993 24.381663 BFGS: 91 10:20:33 -205.935828 24.476997 BFGS: 92 10:20:33 -206.648400 24.571032 BFGS: 93 10:20:33 -207.358407 24.667796 BFGS: 94 10:20:33 -208.076168 24.764401 BFGS: 95 10:20:33 -208.807321 24.860499 BFGS: 96 10:20:33 -209.549753 24.952714 BFGS: 97 10:20:33 -210.300321 25.044603 BFGS: 98 10:20:33 -211.050045 25.132947 BFGS: 99 10:20:33 -211.811602 25.230419 BFGS: 100 10:20:33 -212.584944 25.311112 BFGS: 101 10:20:33 -213.358334 25.397940 BFGS: 102 10:20:33 -214.140069 25.469138 BFGS: 103 10:20:33 -214.926071 25.537695 BFGS: 104 10:20:33 -215.716827 25.593261 BFGS: 105 10:20:33 -216.498420 25.653820 BFGS: 106 10:20:33 -217.287118 25.707318 BFGS: 107 10:20:33 -218.081547 25.752238 BFGS: 108 10:20:34 -218.878157 25.790913 BFGS: 109 10:20:34 -219.676455 25.822614 BFGS: 110 10:20:34 -220.475476 25.847353 BFGS: 111 10:20:34 -221.272772 25.864166 BFGS: 112 10:20:34 -222.069453 25.877166 BFGS: 113 10:20:34 -222.863387 25.885443 BFGS: 114 10:20:34 -223.657796 25.895694 BFGS: 115 10:20:34 -224.450707 25.894501 BFGS: 116 10:20:34 -225.244323 25.898673 BFGS: 117 10:20:34 -226.039280 25.893419 BFGS: 118 10:20:34 -226.834658 25.892096 BFGS: 119 10:20:34 -227.632952 25.883010 BFGS: 120 10:20:34 -228.429778 25.873118 BFGS: 121 10:20:34 -229.229325 25.864507 BFGS: 122 10:20:34 -230.029002 25.856249 BFGS: 123 10:20:34 -230.830861 25.849883 BFGS: 124 10:20:34 -231.634261 25.846914 BFGS: 125 10:20:34 -232.438599 25.844868 BFGS: 126 10:20:34 -233.245526 25.849743 BFGS: 127 10:20:34 -234.057468 25.854186 BFGS: 128 10:20:34 -234.873207 25.863261 BFGS: 129 10:20:34 -235.693613 25.873420 BFGS: 130 10:20:34 -236.515618 25.882201 BFGS: 131 10:20:34 -237.339316 25.903987 BFGS: 132 10:20:34 -238.165936 25.919642 BFGS: 133 10:20:34 -238.991543 25.937610 BFGS: 134 10:20:34 -239.817396 25.962227 BFGS: 135 10:20:34 -240.641767 25.988346 BFGS: 136 10:20:34 -241.462376 26.020864 BFGS: 137 10:20:34 -242.282569 26.060665 BFGS: 138 10:20:34 -243.102674 26.105051 BFGS: 139 10:20:34 -243.922218 26.155775 BFGS: 140 10:20:34 -244.741517 26.213386 BFGS: 141 10:20:34 -245.561129 26.278559 BFGS: 142 10:20:34 -246.380340 26.346828 BFGS: 143 10:20:34 -247.202739 26.432316 BFGS: 144 10:20:34 -248.032102 26.525454 BFGS: 145 10:20:34 -248.870516 26.635206 BFGS: 146 10:20:34 -249.728762 26.774861 BFGS: 147 10:20:35 -250.602244 26.896567 BFGS: 148 10:20:35 -251.485161 27.048505 BFGS: 149 10:20:35 -252.386873 27.238677 BFGS: 150 10:20:35 -253.317009 27.445826 BFGS: 151 10:20:35 -254.272232 27.663619 BFGS: 152 10:20:35 -255.256882 27.920907 BFGS: 153 10:20:35 -256.276036 28.209531 BFGS: 154 10:20:35 -257.329101 28.550502 BFGS: 155 10:20:35 -258.331206 28.913608 BFGS: 156 10:20:35 -259.290661 29.255672 BFGS: 157 10:20:35 -260.225701 29.625851 BFGS: 158 10:20:35 -261.137051 30.035639 BFGS: 159 10:20:35 -262.032391 30.448936 BFGS: 160 10:20:35 -262.921998 30.917273 BFGS: 161 10:20:35 -263.792187 31.431173 BFGS: 162 10:20:35 -264.650988 31.947179 BFGS: 163 10:20:35 -265.493296 32.527311 BFGS: 164 10:20:35 -266.309678 33.116850 BFGS: 165 10:20:35 -267.106326 33.725686 BFGS: 166 10:20:35 -267.859491 34.400183 BFGS: 167 10:20:35 -268.599700 34.969362 BFGS: 168 10:20:35 -269.292533 35.694519 BFGS: 169 10:20:35 -269.957781 36.290839 BFGS: 170 10:20:35 -270.615103 36.907584 BFGS: 171 10:20:35 -271.300823 37.470784 BFGS: 172 10:20:35 -272.080048 38.069894 BFGS: 173 10:20:35 -272.886220 38.764442 BFGS: 174 10:20:35 -273.850074 39.427940 BFGS: 175 10:20:35 -274.816723 40.141714 BFGS: 176 10:20:35 -275.766065 41.091933 BFGS: 177 10:20:35 -276.687093 41.859895 BFGS: 178 10:20:35 -277.530004 42.898851 BFGS: 179 10:20:35 -278.437150 43.869413 BFGS: 180 10:20:35 -279.420063 44.809705 BFGS: 181 10:20:35 -280.310955 45.650357 BFGS: 182 10:20:35 -281.270032 46.691771 BFGS: 183 10:20:35 -282.197423 47.672828 BFGS: 184 10:20:36 -283.163480 48.763277 BFGS: 185 10:20:36 -284.136538 49.864151 BFGS: 186 10:20:36 -285.097249 50.938146 BFGS: 187 10:20:36 -286.004269 52.044717 BFGS: 188 10:20:36 -286.922373 53.070888 BFGS: 189 10:20:36 -287.778842 54.132593 BFGS: 190 10:20:36 -288.650269 55.091813 BFGS: 191 10:20:36 -289.449899 56.132970 BFGS: 192 10:20:36 -290.287539 56.981959 BFGS: 193 10:20:36 -291.048579 57.980852 BFGS: 194 10:20:36 -291.849124 58.755603 BFGS: 195 10:20:36 -292.632347 59.594307 BFGS: 196 10:20:36 -293.426900 60.331103 BFGS: 197 10:20:36 -294.161268 61.229661 BFGS: 198 10:20:36 -294.916071 61.904964 BFGS: 199 10:20:36 -295.671010 62.566754 BFGS: 200 10:20:36 -296.406065 63.256767 BFGS: 201 10:20:36 -297.146281 63.822295 BFGS: 202 10:20:36 -297.849031 64.519895 BFGS: 203 10:20:36 -298.560409 65.003520 BFGS: 204 10:20:36 -299.271544 65.458034 BFGS: 205 10:20:36 -299.962196 66.370939 BFGS: 206 10:20:36 -300.645357 67.484537 BFGS: 207 10:20:36 -301.315970 68.560857 BFGS: 208 10:20:36 -301.975860 69.598554 BFGS: 209 10:20:36 -302.624532 70.618055 BFGS: 210 10:20:36 -303.261545 71.595202 BFGS: 211 10:20:36 -303.890084 72.532669 BFGS: 212 10:20:37 -304.512099 73.428438 BFGS: 213 10:20:37 -305.129276 74.284925 BFGS: 214 10:20:37 -305.744461 75.098060 BFGS: 215 10:20:37 -306.359418 75.863886 BFGS: 216 10:20:37 -306.975632 76.583047 BFGS: 217 10:20:37 -307.598681 77.245924 BFGS: 218 10:20:37 -308.229426 77.863079 BFGS: 219 10:20:37 -308.873583 78.421648 BFGS: 220 10:20:37 -309.532168 78.911818 BFGS: 221 10:20:37 -310.220498 79.330956 BFGS: 222 10:20:37 -310.920780 79.670959 BFGS: 223 10:20:37 -311.701527 79.925235 BFGS: 224 10:20:37 -312.428959 80.094720 BFGS: 225 10:20:37 -313.109853 80.096608 BFGS: 226 10:20:37 -313.996095 79.937527 BFGS: 227 10:20:37 -314.934718 79.682883 BFGS: 228 10:20:37 -315.916725 79.327953 BFGS: 229 10:20:37 -316.936950 78.878832 BFGS: 230 10:20:37 -317.996349 78.322151 BFGS: 231 10:20:37 -319.093064 77.648302 BFGS: 232 10:20:37 -320.223816 76.859598 BFGS: 233 10:20:37 -321.385880 75.946152 BFGS: 234 10:20:37 -322.576956 74.922610 BFGS: 235 10:20:37 -323.793602 73.799148 BFGS: 236 10:20:37 -325.030448 72.580753 BFGS: 237 10:20:37 -326.281083 71.304246 BFGS: 238 10:20:37 -327.541899 69.969899 BFGS: 239 10:20:38 -328.805794 68.598077 BFGS: 240 10:20:38 -330.066169 67.197566 BFGS: 241 10:20:38 -331.317681 65.782839 BFGS: 242 10:20:38 -332.554541 64.366497 BFGS: 243 10:20:38 -333.774268 62.963987 BFGS: 244 10:20:38 -334.973707 61.563326 BFGS: 245 10:20:38 -336.149007 60.185276 BFGS: 246 10:20:38 -337.300765 58.827951 BFGS: 247 10:20:38 -338.428984 57.500347 BFGS: 248 10:20:38 -339.531509 56.198763 BFGS: 249 10:20:38 -340.610407 54.930680 BFGS: 250 10:20:38 -341.666603 53.693718 BFGS: 251 10:20:38 -342.700861 52.489383 BFGS: 252 10:20:38 -343.714218 51.318737 BFGS: 253 10:20:38 -344.707358 50.183951 BFGS: 254 10:20:38 -345.681504 49.079512 BFGS: 255 10:20:38 -346.638373 48.008120 BFGS: 256 10:20:38 -347.577996 46.969445 BFGS: 257 10:20:38 -348.502878 45.960263 BFGS: 258 10:20:38 -349.411488 44.986888 BFGS: 259 10:20:38 -350.307895 44.037969 BFGS: 260 10:20:38 -351.193663 43.114817 BFGS: 261 10:20:38 -352.066413 42.224102 BFGS: 262 10:20:38 -352.929935 41.353066 BFGS: 263 10:20:38 -353.785034 40.506684 BFGS: 264 10:20:38 -354.632567 39.682439 BFGS: 265 10:20:38 -355.473116 38.897652 BFGS: 266 10:20:39 -356.306356 38.116909 BFGS: 267 10:20:39 -357.134402 37.355110 BFGS: 268 10:20:39 -357.957497 36.671030 BFGS: 269 10:20:39 -358.775695 36.309763 BFGS: 270 10:20:39 -359.589887 35.956199 BFGS: 271 10:20:39 -360.399659 35.608072 BFGS: 272 10:20:39 -361.205899 35.264145 BFGS: 273 10:20:39 -362.008780 34.925934 BFGS: 274 10:20:39 -362.808019 34.595887 BFGS: 275 10:20:39 -363.604086 34.269629 BFGS: 276 10:20:39 -364.396981 33.955762 BFGS: 277 10:20:39 -365.185180 33.654083 BFGS: 278 10:20:39 -365.969929 33.358248 BFGS: 279 10:20:39 -366.750182 33.070766 BFGS: 280 10:20:39 -367.525828 32.790820 BFGS: 281 10:20:39 -368.296398 32.520019 BFGS: 282 10:20:39 -369.061309 32.258905 BFGS: 283 10:20:39 -369.820062 32.126190 BFGS: 284 10:20:39 -370.571349 32.287399 BFGS: 285 10:20:39 -371.314281 32.434637 BFGS: 286 10:20:39 -372.047554 32.571289 BFGS: 287 10:20:39 -372.770998 32.690019 BFGS: 288 10:20:39 -373.483568 32.791511 BFGS: 289 10:20:39 -374.184099 32.875106 BFGS: 290 10:20:39 -374.871244 32.939939 BFGS: 291 10:20:39 -375.543866 32.985323 BFGS: 292 10:20:39 -376.199891 33.008944 BFGS: 293 10:20:39 -376.838415 33.017325 BFGS: 294 10:20:40 -377.456906 33.002411 BFGS: 295 10:20:40 -378.055067 32.967753 BFGS: 296 10:20:40 -378.631174 32.920614 BFGS: 297 10:20:40 -379.186009 32.867355 BFGS: 298 10:20:40 -379.721767 32.802863 BFGS: 299 10:20:40 -380.240990 32.736126 BFGS: 300 10:20:40 -380.748038 32.669625 BFGS: 301 10:20:40 -381.248904 32.604244 BFGS: 302 10:20:40 -381.747992 32.536844 BFGS: 303 10:20:40 -382.247962 32.461829 BFGS: 304 10:20:40 -382.750508 32.374134 BFGS: 305 10:20:40 -383.256795 32.269862 BFGS: 306 10:20:40 -383.767730 32.146272 BFGS: 307 10:20:40 -384.284133 32.001523 BFGS: 308 10:20:40 -384.806826 31.834362 BFGS: 309 10:20:40 -385.336670 31.643831 BFGS: 310 10:20:40 -385.874566 31.429001 BFGS: 311 10:20:40 -386.421377 31.188709 BFGS: 312 10:20:40 -386.977765 30.921316 BFGS: 313 10:20:40 -387.543856 30.624471 BFGS: 314 10:20:40 -388.116287 30.292672 BFGS: 315 10:20:40 -388.660070 29.951351 BFGS: 316 10:20:40 -389.177283 29.591589 BFGS: 317 10:20:40 -389.671809 29.208401 BFGS: 318 10:20:40 -390.149398 28.799169 BFGS: 319 10:20:40 -390.615715 28.360291 BFGS: 320 10:20:40 -391.074722 27.883770 BFGS: 321 10:20:40 -391.527896 27.374346 BFGS: 322 10:20:40 -391.975605 26.832974 BFGS: 323 10:20:40 -392.416730 26.263601 BFGS: 324 10:20:41 -392.850842 25.676741 BFGS: 325 10:20:41 -393.276835 25.055131 BFGS: 326 10:20:41 -393.693677 24.411557 BFGS: 327 10:20:41 -394.100823 23.748922 BFGS: 328 10:20:41 -394.497675 23.069409 BFGS: 329 10:20:41 -394.883871 22.375050 BFGS: 330 10:20:41 -395.253741 21.678384 BFGS: 331 10:20:41 -395.607831 20.981835 BFGS: 332 10:20:41 -395.946661 20.288134 BFGS: 333 10:20:41 -396.271098 19.597178 BFGS: 334 10:20:41 -396.582219 18.908945 BFGS: 335 10:20:41 -396.880919 18.224037 BFGS: 336 10:20:41 -397.167890 17.543019 BFGS: 337 10:20:41 -397.443660 16.867031 BFGS: 338 10:20:41 -397.708788 16.189921 BFGS: 339 10:20:41 -397.963520 15.530075 BFGS: 340 10:20:41 -398.208719 14.875786 BFGS: 341 10:20:41 -398.444828 14.227910 BFGS: 342 10:20:41 -398.672321 13.582538 BFGS: 343 10:20:41 -398.891117 12.952895 BFGS: 344 10:20:41 -399.102173 12.387230 BFGS: 345 10:20:41 -399.305468 12.126657 BFGS: 346 10:20:42 -399.501475 11.872274 BFGS: 347 10:20:42 -399.690480 11.623790 BFGS: 348 10:20:42 -399.872972 11.379998 BFGS: 349 10:20:42 -400.049295 11.141269 BFGS: 350 10:20:42 -400.219957 10.909112 BFGS: 351 10:20:42 -400.384582 10.686006 BFGS: 352 10:20:42 -400.544734 10.462901 BFGS: 353 10:20:43 -400.700701 10.245288 BFGS: 354 10:20:43 -400.853246 10.032631 BFGS: 355 10:20:43 -401.003345 9.824825 BFGS: 356 10:20:43 -401.152212 9.622797 BFGS: 357 10:20:43 -401.301692 9.424726 BFGS: 358 10:20:44 -401.454423 9.230674 BFGS: 359 10:20:44 -401.614428 9.040498 BFGS: 360 10:20:44 -401.788858 8.856312 BFGS: 361 10:20:44 -401.991677 8.676613 BFGS: 362 10:20:45 -402.252354 8.509995 BFGS: 363 10:20:45 -402.646193 8.404677 BFGS: 364 10:20:45 -403.040999 8.493813 BFGS: 365 10:20:45 -403.352209 8.718575 BFGS: 366 10:20:45 -403.628605 9.017082 BFGS: 367 10:20:46 -403.889700 9.370503 BFGS: 368 10:20:46 -404.144508 9.773910 BFGS: 369 10:20:46 -404.396473 10.213562 BFGS: 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10:23:20 -477.629590 1.241336 BFGS: 715 10:23:21 -477.647665 1.252256 BFGS: 716 10:23:21 -477.664887 1.238891 BFGS: 717 10:23:22 -477.683365 1.170210 BFGS: 718 10:23:23 -477.701634 1.078332 BFGS: 719 10:23:23 -477.715224 1.009307 BFGS: 720 10:23:24 -477.729404 0.912143 BFGS: 721 10:23:25 -477.741747 0.784086 BFGS: 722 10:23:25 -477.752978 0.624369 BFGS: 723 10:23:26 -477.761997 0.449605 BFGS: 724 10:23:27 -477.768021 0.269578 BFGS: 725 10:23:28 -477.770904 0.051333 BFGS: 726 10:23:28 -477.771039 0.011414 BFGS: 727 10:23:29 -477.771043 0.005247 BFGS: 728 10:23:30 -477.771045 0.001094 BFGS: 729 10:23:30 -477.771045 0.000646 BFGS: 730 10:23:31 -477.771045 0.000150 BFGS: 731 10:23:31 -477.771045 0.000073 BFGS: 732 10:23:32 -477.771045 0.000025 BFGS: 733 10:23:32 -477.771045 0.000009 BFGS: 734 10:23:33 -477.771045 0.000002 BFGS: 735 10:23:34 -477.771045 0.000000 BFGS: 736 10:23:34 -477.771045 0.000000 BFGS: 737 10:23:35 -477.771045 0.000000 BFGS: 738 10:23:35 -477.771045 0.000000 Minimization converged after 738 steps. Maximum force component: 4.1745161859620475e-09 eV/Angstrom Maximum stress component: 2.751180414369817e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [3.33522150e-01 0.00000000e+00 8.21910306e-01] [6.66477850e-01 1.50806554e-31 1.78089694e-01] [8.33522150e-01 5.00000000e-01 8.21910306e-01] [1.66477850e-01 5.00000000e-01 1.78089694e-01] [7.59052044e-01 1.62179820e-31 5.45540874e-01] [2.40947956e-01 9.68943186e-32 4.54459126e-01] [2.59052044e-01 5.00000000e-01 5.45540874e-01] [7.40947956e-01 5.00000000e-01 4.54459126e-01] [5.62666738e-01 2.24511226e-32 6.34183609e-01] [4.37333262e-01 5.73094446e-32 3.65816391e-01] [6.26667383e-02 5.00000000e-01 6.34183609e-01] [9.37333262e-01 5.00000000e-01 3.65816391e-01] [6.60307617e-01 2.50788057e-01 6.86207578e-01] [3.39692383e-01 2.50788057e-01 3.13792422e-01] [1.60307617e-01 7.50788057e-01 6.86207578e-01] [8.39692383e-01 7.50788057e-01 3.13792422e-01] [3.39692383e-01 7.49211943e-01 3.13792422e-01] [6.60307617e-01 7.49211943e-01 6.86207578e-01] [8.39692383e-01 2.49211943e-01 3.13792422e-01] [1.60307617e-01 2.49211943e-01 6.86207578e-01]] cellpar = Cell([[9.285567406694659, -2.7692947636668623e-16, 6.360679235420166], [3.2059324185506873e-17, 2.6078103677708393, -3.651283746631541e-18], [-1.5036329485544806, 3.232992566898287e-17, 3.5716064116843897]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.55845200e-09 4.70776611e-26 -1.28779274e-09] [ 1.55845200e-09 -4.70776611e-26 1.28779274e-09] [-1.55845200e-09 4.70776611e-26 -1.28779274e-09] [ 1.55845200e-09 -4.70776611e-26 1.28779274e-09] [ 1.18153184e-09 -2.80062688e-26 -1.84974140e-09] [-1.18153184e-09 2.80062688e-26 1.84974140e-09] [ 1.18153184e-09 -2.80062688e-26 -1.84974140e-09] [-1.18153184e-09 2.80062688e-26 1.84974140e-09] [ 3.97824321e-09 -1.22587283e-25 4.17451619e-09] [-3.97824321e-09 1.22587283e-25 -4.17451619e-09] [ 3.97824321e-09 -1.22587283e-25 4.17451619e-09] [-3.97824321e-09 1.22587283e-25 -4.17451619e-09] [-1.47079390e-10 2.37083109e-09 -3.15838964e-09] [ 1.47079390e-10 2.37083109e-09 3.15838964e-09] [-1.47079390e-10 2.37083109e-09 -3.15838964e-09] [ 1.47079390e-10 2.37083109e-09 3.15838964e-09] [ 1.47079390e-10 -2.37083109e-09 3.15838964e-09] [-1.47079390e-10 -2.37083109e-09 -3.15838964e-09] [ 1.47079390e-10 -2.37083109e-09 3.15838964e-09] [-1.47079390e-10 -2.37083109e-09 -3.15838964e-09]] stress = [ 2.75118041e-10 1.21956076e-10 2.48761972e-10 -4.35472353e-27 1.95174409e-10 -4.82778112e-27] energy per atom = -21.716865679670732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0