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 11:25:39 191.299883 344.395847 BFGS: 1 11:25:39 98.128942 161.987793 BFGS: 2 11:25:39 49.210646 181.613169 BFGS: 3 11:25:39 34.698387 152.942333 BFGS: 4 11:25:39 9.925917 136.552539 BFGS: 5 11:25:39 -7.478085 123.916164 BFGS: 6 11:25:39 -20.025892 115.450170 BFGS: 7 11:25:39 -31.892258 107.347116 BFGS: 8 11:25:39 -43.960981 97.724980 BFGS: 9 11:25:39 -56.580283 85.472734 BFGS: 10 11:25:39 -69.117082 70.921212 BFGS: 11 11:25:39 -78.792676 58.208188 BFGS: 12 11:25:39 -86.573055 47.285792 BFGS: 13 11:25:39 -92.997962 37.954439 BFGS: 14 11:25:39 -98.374294 30.021105 BFGS: 15 11:25:39 -102.881233 23.352434 BFGS: 16 11:25:39 -106.650451 17.818585 BFGS: 17 11:25:39 -109.797658 13.331443 BFGS: 18 11:25:39 -112.441228 9.787593 BFGS: 19 11:25:39 -114.486142 7.691647 BFGS: 20 11:25:40 -116.105542 6.336862 BFGS: 21 11:25:40 -117.496165 5.301938 BFGS: 22 11:25:40 -118.769751 4.481742 BFGS: 23 11:25:40 -119.995972 4.654449 BFGS: 24 11:25:40 -121.219650 4.821148 BFGS: 25 11:25:40 -122.496939 4.988976 BFGS: 26 11:25:40 -123.888999 5.159205 BFGS: 27 11:25:40 -125.415078 5.332686 BFGS: 28 11:25:40 -127.091840 5.579826 BFGS: 29 11:25:40 -128.998073 5.828541 BFGS: 30 11:25:40 -131.182640 6.641425 BFGS: 31 11:25:40 -133.537230 7.751137 BFGS: 32 11:25:40 -136.072482 8.951908 BFGS: 33 11:25:40 -138.788650 10.154047 BFGS: 34 11:25:41 -141.665781 11.177825 BFGS: 35 11:25:41 -144.645376 11.606474 BFGS: 36 11:25:41 -147.614743 10.500150 BFGS: 37 11:25:41 -150.453097 7.456982 BFGS: 38 11:25:41 -152.505843 7.754510 BFGS: 39 11:25:41 -154.246761 8.100136 BFGS: 40 11:25:41 -155.877751 8.471436 BFGS: 41 11:25:41 -157.435245 8.856430 BFGS: 42 11:25:41 -158.956990 9.230111 BFGS: 43 11:25:41 -160.454397 9.591743 BFGS: 44 11:25:41 -161.930608 9.942270 BFGS: 45 11:25:41 -163.382526 10.281550 BFGS: 46 11:25:41 -164.805952 10.595474 BFGS: 47 11:25:41 -166.196433 10.878042 BFGS: 48 11:25:41 -167.548545 11.133480 BFGS: 49 11:25:41 -168.859104 11.354421 BFGS: 50 11:25:41 -170.126037 11.784513 BFGS: 51 11:25:41 -171.347696 12.737506 BFGS: 52 11:25:41 -172.525014 13.629110 BFGS: 53 11:25:41 -173.661035 14.447650 BFGS: 54 11:25:42 -174.759717 15.196033 BFGS: 55 11:25:42 -175.825727 15.875054 BFGS: 56 11:25:42 -176.863799 16.490949 BFGS: 57 11:25:42 -177.878607 17.049176 BFGS: 58 11:25:42 -178.874888 17.555941 BFGS: 59 11:25:42 -179.855749 18.020974 BFGS: 60 11:25:42 -180.824279 18.451028 BFGS: 61 11:25:42 -181.783861 18.848243 BFGS: 62 11:25:42 -182.735311 19.212370 BFGS: 63 11:25:42 -183.680214 19.557929 BFGS: 64 11:25:42 -184.620096 19.874172 BFGS: 65 11:25:42 -185.556226 20.175722 BFGS: 66 11:25:42 -186.489511 20.459324 BFGS: 67 11:25:42 -187.420631 20.727100 BFGS: 68 11:25:42 -188.349949 20.978761 BFGS: 69 11:25:42 -189.278101 21.213639 BFGS: 70 11:25:42 -190.205264 21.436376 BFGS: 71 11:25:42 -191.126349 21.629339 BFGS: 72 11:25:42 -192.086286 21.754476 BFGS: 73 11:25:43 -193.101469 22.141129 BFGS: 74 11:25:43 -193.932056 22.365509 BFGS: 75 11:25:43 -194.782876 22.598489 BFGS: 76 11:25:43 -195.556480 22.772492 BFGS: 77 11:25:43 -196.312602 22.943914 BFGS: 78 11:25:43 -197.040490 23.085056 BFGS: 79 11:25:43 -197.745650 23.225331 BFGS: 80 11:25:43 -198.440934 23.345171 BFGS: 81 11:25:43 -199.126689 23.463513 BFGS: 82 11:25:43 -199.801632 23.575351 BFGS: 83 11:25:43 -200.474808 23.681212 BFGS: 84 11:25:43 -201.145228 23.785027 BFGS: 85 11:25:43 -201.815901 23.887395 BFGS: 86 11:25:43 -202.489007 23.987843 BFGS: 87 11:25:43 -203.163959 24.088209 BFGS: 88 11:25:43 -203.846311 24.186843 BFGS: 89 11:25:43 -204.534594 24.284782 BFGS: 90 11:25:43 -205.230993 24.381663 BFGS: 91 11:25:43 -205.935828 24.476997 BFGS: 92 11:25:43 -206.648400 24.571032 BFGS: 93 11:25:43 -207.358407 24.667796 BFGS: 94 11:25:44 -208.076168 24.764401 BFGS: 95 11:25:44 -208.807321 24.860499 BFGS: 96 11:25:44 -209.549753 24.952714 BFGS: 97 11:25:44 -210.300321 25.044603 BFGS: 98 11:25:44 -211.050045 25.132947 BFGS: 99 11:25:44 -211.811602 25.230419 BFGS: 100 11:25:44 -212.584944 25.311112 BFGS: 101 11:25:44 -213.358334 25.397940 BFGS: 102 11:25:44 -214.140069 25.469138 BFGS: 103 11:25:44 -214.926071 25.537695 BFGS: 104 11:25:44 -215.716827 25.593261 BFGS: 105 11:25:44 -216.498420 25.653820 BFGS: 106 11:25:44 -217.287118 25.707318 BFGS: 107 11:25:44 -218.081547 25.752238 BFGS: 108 11:25:44 -218.878157 25.790913 BFGS: 109 11:25:44 -219.676455 25.822614 BFGS: 110 11:25:44 -220.475476 25.847353 BFGS: 111 11:25:44 -221.272772 25.864166 BFGS: 112 11:25:44 -222.069453 25.877166 BFGS: 113 11:25:44 -222.863387 25.885443 BFGS: 114 11:25:44 -223.657796 25.895694 BFGS: 115 11:25:44 -224.450707 25.894501 BFGS: 116 11:25:44 -225.244323 25.898673 BFGS: 117 11:25:44 -226.039280 25.893419 BFGS: 118 11:25:44 -226.834658 25.892096 BFGS: 119 11:25:44 -227.632952 25.883010 BFGS: 120 11:25:45 -228.429778 25.873118 BFGS: 121 11:25:45 -229.229325 25.864507 BFGS: 122 11:25:45 -230.029002 25.856249 BFGS: 123 11:25:45 -230.830861 25.849883 BFGS: 124 11:25:45 -231.634261 25.846914 BFGS: 125 11:25:45 -232.438599 25.844868 BFGS: 126 11:25:45 -233.245526 25.849743 BFGS: 127 11:25:45 -234.057468 25.854186 BFGS: 128 11:25:45 -234.873207 25.863261 BFGS: 129 11:25:45 -235.693613 25.873420 BFGS: 130 11:25:45 -236.515618 25.882201 BFGS: 131 11:25:45 -237.339316 25.903987 BFGS: 132 11:25:45 -238.165936 25.919642 BFGS: 133 11:25:45 -238.991543 25.937610 BFGS: 134 11:25:45 -239.817396 25.962227 BFGS: 135 11:25:45 -240.641767 25.988346 BFGS: 136 11:25:45 -241.462376 26.020864 BFGS: 137 11:25:45 -242.282569 26.060665 BFGS: 138 11:25:46 -243.102674 26.105051 BFGS: 139 11:25:46 -243.922218 26.155775 BFGS: 140 11:25:46 -244.741517 26.213386 BFGS: 141 11:25:46 -245.561129 26.278559 BFGS: 142 11:25:46 -246.380340 26.346828 BFGS: 143 11:25:46 -247.202739 26.432316 BFGS: 144 11:25:46 -248.032102 26.525454 BFGS: 145 11:25:46 -248.870516 26.635206 BFGS: 146 11:25:46 -249.728762 26.774861 BFGS: 147 11:25:46 -250.602244 26.896567 BFGS: 148 11:25:46 -251.485161 27.048505 BFGS: 149 11:25:46 -252.386873 27.238677 BFGS: 150 11:25:46 -253.317009 27.445826 BFGS: 151 11:25:46 -254.272232 27.663619 BFGS: 152 11:25:46 -255.256882 27.920907 BFGS: 153 11:25:46 -256.276036 28.209531 BFGS: 154 11:25:46 -257.329101 28.550502 BFGS: 155 11:25:46 -258.331206 28.913608 BFGS: 156 11:25:46 -259.290661 29.255672 BFGS: 157 11:25:46 -260.225701 29.625851 BFGS: 158 11:25:46 -261.137051 30.035639 BFGS: 159 11:25:46 -262.032391 30.448936 BFGS: 160 11:25:46 -262.921998 30.917273 BFGS: 161 11:25:46 -263.792187 31.431173 BFGS: 162 11:25:46 -264.650988 31.947179 BFGS: 163 11:25:47 -265.493296 32.527311 BFGS: 164 11:25:47 -266.309678 33.116850 BFGS: 165 11:25:47 -267.106326 33.725686 BFGS: 166 11:25:47 -267.859491 34.400183 BFGS: 167 11:25:47 -268.599700 34.969362 BFGS: 168 11:25:47 -269.292533 35.694519 BFGS: 169 11:25:47 -269.957781 36.290839 BFGS: 170 11:25:47 -270.615103 36.907584 BFGS: 171 11:25:47 -271.300823 37.470784 BFGS: 172 11:25:47 -272.080048 38.069894 BFGS: 173 11:25:47 -272.886220 38.764442 BFGS: 174 11:25:47 -273.850074 39.427940 BFGS: 175 11:25:47 -274.816724 40.141714 BFGS: 176 11:25:47 -275.766065 41.091934 BFGS: 177 11:25:47 -276.687093 41.859896 BFGS: 178 11:25:47 -277.530004 42.898852 BFGS: 179 11:25:47 -278.437151 43.869414 BFGS: 180 11:25:47 -279.420063 44.809704 BFGS: 181 11:25:47 -280.310955 45.650358 BFGS: 182 11:25:47 -281.270033 46.691773 BFGS: 183 11:25:47 -282.197424 47.672830 BFGS: 184 11:25:47 -283.163482 48.763281 BFGS: 185 11:25:47 -284.136540 49.864155 BFGS: 186 11:25:47 -285.097251 50.938151 BFGS: 187 11:25:47 -286.004271 52.044722 BFGS: 188 11:25:47 -286.922375 53.070892 BFGS: 189 11:25:48 -287.778843 54.132597 BFGS: 190 11:25:48 -288.650270 55.091818 BFGS: 191 11:25:48 -289.449900 56.132974 BFGS: 192 11:25:48 -290.287540 56.981963 BFGS: 193 11:25:48 -291.048580 57.980857 BFGS: 194 11:25:48 -291.849125 58.755607 BFGS: 195 11:25:48 -292.632347 59.594314 BFGS: 196 11:25:48 -293.426901 60.331106 BFGS: 197 11:25:48 -294.161266 61.229673 BFGS: 198 11:25:48 -294.916064 61.904986 BFGS: 199 11:25:48 -295.671015 62.566723 BFGS: 200 11:25:48 -296.406045 63.256861 BFGS: 201 11:25:48 -297.146281 63.822225 BFGS: 202 11:25:48 -297.848982 64.520098 BFGS: 203 11:25:48 -298.560299 65.003891 BFGS: 204 11:25:48 -299.271553 65.457506 BFGS: 205 11:25:48 -299.962042 66.370582 BFGS: 206 11:25:48 -300.645232 67.484239 BFGS: 207 11:25:48 -301.315906 68.560643 BFGS: 208 11:25:48 -301.975867 69.598454 BFGS: 209 11:25:48 -302.624603 70.618068 BFGS: 210 11:25:48 -303.261672 71.595314 BFGS: 211 11:25:49 -303.890253 72.532860 BFGS: 212 11:25:49 -304.512305 73.428692 BFGS: 213 11:25:49 -305.129511 74.285222 BFGS: 214 11:25:49 -305.744722 75.098383 BFGS: 215 11:25:49 -306.359704 75.864224 BFGS: 216 11:25:49 -306.975946 76.583390 BFGS: 217 11:25:49 -307.599014 77.246250 BFGS: 218 11:25:49 -308.229793 77.863383 BFGS: 219 11:25:49 -308.873959 78.421904 BFGS: 220 11:25:49 -309.532612 78.912039 BFGS: 221 11:25:49 -310.220865 79.331090 BFGS: 222 11:25:49 -310.921433 79.671051 BFGS: 223 11:25:49 -311.701337 79.925238 BFGS: 224 11:25:49 -312.429857 80.094635 BFGS: 225 11:25:49 -313.110033 80.097228 BFGS: 226 11:25:49 -313.999334 79.940588 BFGS: 227 11:25:49 -314.939110 79.688884 BFGS: 228 11:25:49 -315.921333 79.336636 BFGS: 229 11:25:50 -316.941458 78.889111 BFGS: 230 11:25:50 -318.000718 78.332168 BFGS: 231 11:25:50 -319.097425 77.655442 BFGS: 232 11:25:50 -320.228448 76.861129 BFGS: 233 11:25:50 -321.391207 75.940530 BFGS: 234 11:25:50 -322.583433 74.909958 BFGS: 235 11:25:50 -323.800630 73.782376 BFGS: 236 11:25:50 -325.039439 72.559147 BFGS: 237 11:25:50 -326.291699 71.279141 BFGS: 238 11:25:50 -327.554046 69.942040 BFGS: 239 11:25:50 -328.819387 68.568108 BFGS: 240 11:25:50 -330.081040 67.166021 BFGS: 241 11:25:50 -331.333680 65.750118 BFGS: 242 11:25:50 -332.571488 64.339769 BFGS: 243 11:25:50 -333.792327 62.928420 BFGS: 244 11:25:50 -334.992277 61.528005 BFGS: 245 11:25:50 -336.168003 60.149832 BFGS: 246 11:25:50 -337.320107 58.792343 BFGS: 247 11:25:50 -338.448663 57.464564 BFGS: 248 11:25:51 -339.551447 56.162791 BFGS: 249 11:25:51 -340.630586 54.894481 BFGS: 250 11:25:51 -341.687018 53.657268 BFGS: 251 11:25:51 -342.721511 52.452821 BFGS: 252 11:25:51 -343.735100 51.281608 BFGS: 253 11:25:51 -344.728487 50.146601 BFGS: 254 11:25:51 -345.702852 49.041858 BFGS: 255 11:25:51 -346.659966 47.970134 BFGS: 256 11:25:51 -347.599833 46.931532 BFGS: 257 11:25:51 -348.523533 45.925706 BFGS: 258 11:25:51 -349.432691 44.949290 BFGS: 259 11:25:51 -350.329312 43.999657 BFGS: 260 11:25:51 -351.215312 43.076126 BFGS: 261 11:25:51 -352.088195 42.185134 BFGS: 262 11:25:51 -352.951781 41.313905 BFGS: 263 11:25:51 -353.806885 40.467405 BFGS: 264 11:25:51 -354.654388 39.643130 BFGS: 265 11:25:51 -355.494845 38.858444 BFGS: 266 11:25:51 -356.327825 38.077941 BFGS: 267 11:25:51 -357.155498 37.316516 BFGS: 268 11:25:51 -357.978114 36.583969 BFGS: 269 11:25:51 -358.795715 36.222224 BFGS: 270 11:25:51 -359.608614 35.869558 BFGS: 271 11:25:52 -360.417522 35.520229 BFGS: 272 11:25:52 -361.222722 35.176150 BFGS: 273 11:25:52 -362.024401 34.838368 BFGS: 274 11:25:52 -362.822247 34.508405 BFGS: 275 11:25:52 -363.617134 34.185645 BFGS: 276 11:25:52 -364.408151 33.871750 BFGS: 277 11:25:52 -365.194341 33.571506 BFGS: 278 11:25:52 -365.976931 33.277741 BFGS: 279 11:25:52 -366.754840 32.992663 BFGS: 280 11:25:52 -367.527982 32.715347 BFGS: 281 11:25:52 -368.295887 32.447336 BFGS: 282 11:25:52 -369.057973 32.189126 BFGS: 283 11:25:52 -369.813735 32.140991 BFGS: 284 11:25:52 -370.561837 32.296795 BFGS: 285 11:25:52 -371.301359 32.438354 BFGS: 286 11:25:52 -372.030955 32.568960 BFGS: 287 11:25:52 -372.750408 32.681445 BFGS: 288 11:25:52 -373.458598 32.776415 BFGS: 289 11:25:52 -374.154259 32.853175 BFGS: 290 11:25:52 -374.836054 32.910884 BFGS: 291 11:25:52 -375.502349 32.948876 BFGS: 292 11:25:53 -376.151046 32.964747 BFGS: 293 11:25:53 -376.780954 32.961913 BFGS: 294 11:25:53 -377.390587 32.944680 BFGS: 295 11:25:53 -377.977037 32.906270 BFGS: 296 11:25:53 -378.541102 32.857552 BFGS: 297 11:25:53 -379.083424 32.799072 BFGS: 298 11:25:53 -379.607650 32.740560 BFGS: 299 11:25:53 -380.119960 32.687299 BFGS: 300 11:25:53 -380.626783 32.639839 BFGS: 301 11:25:53 -381.131427 32.591765 BFGS: 302 11:25:53 -381.637861 32.539074 BFGS: 303 11:25:53 -382.147376 32.475078 BFGS: 304 11:25:53 -382.660759 32.395014 BFGS: 305 11:25:53 -383.178593 32.295736 BFGS: 306 11:25:53 -383.701409 32.175262 BFGS: 307 11:25:53 -384.229772 32.032371 BFGS: 308 11:25:53 -384.764322 31.866278 BFGS: 309 11:25:53 -385.305774 31.676371 BFGS: 310 11:25:53 -385.854887 31.461967 BFGS: 311 11:25:53 -386.412348 31.222101 BFGS: 312 11:25:53 -386.978564 30.955301 BFGS: 313 11:25:53 -387.553289 30.659387 BFGS: 314 11:25:53 -388.125177 30.337007 BFGS: 315 11:25:53 -388.668558 29.996423 BFGS: 316 11:25:53 -389.186158 29.642597 BFGS: 317 11:25:54 -389.682433 29.263236 BFGS: 318 11:25:54 -390.163265 28.856910 BFGS: 319 11:25:54 -390.634280 28.416997 BFGS: 320 11:25:54 -391.097596 27.946749 BFGS: 321 11:25:54 -391.554726 27.441798 BFGS: 322 11:25:54 -392.005879 26.905186 BFGS: 323 11:25:54 -392.450188 26.340942 BFGS: 324 11:25:54 -392.886963 25.759699 BFGS: 325 11:25:54 -393.315568 25.143817 BFGS: 326 11:25:54 -393.734796 24.507060 BFGS: 327 11:25:54 -394.144039 23.851477 BFGS: 328 11:25:54 -394.542789 23.179667 BFGS: 329 11:25:54 -394.927089 22.500190 BFGS: 330 11:25:54 -395.294805 21.819296 BFGS: 331 11:25:54 -395.646902 21.138445 BFGS: 332 11:25:54 -395.984459 20.459749 BFGS: 333 11:25:54 -396.308255 19.781504 BFGS: 334 11:25:54 -396.619111 19.105367 BFGS: 335 11:25:54 -396.917889 18.431148 BFGS: 336 11:25:54 -397.205346 17.759216 BFGS: 337 11:25:54 -397.481901 17.090564 BFGS: 338 11:25:54 -397.748141 16.425303 BFGS: 339 11:25:54 -398.004655 15.764010 BFGS: 340 11:25:54 -398.251669 15.101040 BFGS: 341 11:25:54 -398.489203 14.455173 BFGS: 342 11:25:54 -398.718129 13.814905 BFGS: 343 11:25:55 -398.938937 13.180045 BFGS: 344 11:25:55 -399.151757 12.600423 BFGS: 345 11:25:55 -399.356558 12.337783 BFGS: 346 11:25:55 -399.554140 12.079360 BFGS: 347 11:25:55 -399.744598 11.825238 BFGS: 348 11:25:55 -399.928434 11.575390 BFGS: 349 11:25:55 -400.105985 11.329817 BFGS: 350 11:25:55 -400.277640 11.088461 BFGS: 351 11:25:55 -400.443887 10.851517 BFGS: 352 11:25:55 -400.604385 10.623603 BFGS: 353 11:25:55 -400.760658 10.396602 BFGS: 354 11:25:55 -400.913111 10.173995 BFGS: 355 11:25:55 -401.062512 9.956815 BFGS: 356 11:25:55 -401.209935 9.743100 BFGS: 357 11:25:55 -401.356768 9.532767 BFGS: 358 11:25:55 -401.505004 9.325585 BFGS: 359 11:25:55 -401.657410 9.121050 BFGS: 360 11:25:55 -401.818773 8.918737 BFGS: 361 11:25:55 -401.997284 8.718144 BFGS: 362 11:25:55 -402.208819 8.521100 BFGS: 363 11:25:55 -402.489050 8.331442 BFGS: 364 11:25:55 -402.924145 8.207298 BFGS: 365 11:25:55 -403.321522 8.302564 BFGS: 366 11:25:55 -403.643100 8.532352 BFGS: 367 11:25:55 -403.932638 8.839350 BFGS: 368 11:25:56 -404.207892 9.207205 BFGS: 369 11:25:56 -404.477434 9.626739 BFGS: 370 11:25:56 -404.745500 10.088180 BFGS: 371 11:25:56 -405.014808 10.593522 BFGS: 372 11:25:56 -405.286436 11.136769 BFGS: 373 11:25:56 -405.560817 11.718775 BFGS: 374 11:25:56 -405.837952 12.348696 BFGS: 375 11:25:56 -406.114728 13.031069 BFGS: 376 11:25:56 -406.387076 13.772211 BFGS: 377 11:25:56 -406.673362 14.504383 BFGS: 378 11:25:56 -406.961264 15.271450 BFGS: 379 11:25:56 -407.273901 16.023276 BFGS: 380 11:25:56 -407.594171 16.817760 BFGS: 381 11:25:56 -407.928117 17.646224 BFGS: 382 11:25:56 -408.283901 18.463229 BFGS: 383 11:25:56 -408.637460 19.196867 BFGS: 384 11:25:56 -409.022928 19.863854 BFGS: 385 11:25:56 -409.442505 20.393652 BFGS: 386 11:25:56 -409.937733 20.795720 BFGS: 387 11:25:56 -410.455485 21.024401 BFGS: 388 11:25:56 -410.919439 21.106289 BFGS: 389 11:25:56 -411.352068 21.117206 BFGS: 390 11:25:56 -411.764041 21.100449 BFGS: 391 11:25:57 -412.161227 21.078652 BFGS: 392 11:25:57 -412.547460 21.064898 BFGS: 393 11:25:57 -412.924104 21.070078 BFGS: 394 11:25:57 -413.294896 21.082898 BFGS: 395 11:25:57 -413.660254 21.116952 BFGS: 396 11:25:57 -414.021383 21.166226 BFGS: 397 11:25:57 -414.379172 21.229997 BFGS: 398 11:25:57 -414.734055 21.307513 BFGS: 399 11:25:57 -415.086479 21.397479 BFGS: 400 11:25:57 -415.436909 21.497019 BFGS: 401 11:25:57 -415.785896 21.601531 BFGS: 402 11:25:57 -416.133670 21.710859 BFGS: 403 11:25:57 -416.480929 21.819977 BFGS: 404 11:25:57 -416.827559 21.929423 BFGS: 405 11:25:57 -417.174237 22.033285 BFGS: 406 11:25:57 -417.520748 22.132948 BFGS: 407 11:25:57 -417.867252 22.222085 BFGS: 408 11:25:57 -418.213499 22.315469 BFGS: 409 11:25:57 -418.559360 22.404235 BFGS: 410 11:25:57 -418.904109 22.488580 BFGS: 411 11:25:57 -419.247933 22.570903 BFGS: 412 11:25:57 -419.590571 22.649819 BFGS: 413 11:25:57 -419.931879 22.728875 BFGS: 414 11:25:57 -420.271977 22.797972 BFGS: 415 11:25:58 -420.612013 22.858032 BFGS: 416 11:25:58 -420.949160 22.916755 BFGS: 417 11:25:58 -421.283954 22.967224 BFGS: 418 11:25:58 -421.615631 23.009339 BFGS: 419 11:25:58 -421.943424 23.041332 BFGS: 420 11:25:58 -422.265882 23.070439 BFGS: 421 11:25:58 -422.581629 23.096741 BFGS: 422 11:25:58 -422.890892 23.107080 BFGS: 423 11:25:58 -423.192491 23.113928 BFGS: 424 11:25:58 -423.486108 23.116704 BFGS: 425 11:25:58 -423.771941 23.122999 BFGS: 426 11:25:58 -424.049669 23.145972 BFGS: 427 11:25:58 -424.321739 23.163418 BFGS: 428 11:25:58 -424.588234 23.188490 BFGS: 429 11:25:58 -424.849494 23.216987 BFGS: 430 11:25:58 -425.106027 23.253781 BFGS: 431 11:25:58 -425.358486 23.294707 BFGS: 432 11:25:58 -425.607273 23.341537 BFGS: 433 11:25:58 -425.852843 23.391950 BFGS: 434 11:25:58 -426.095430 23.447347 BFGS: 435 11:25:58 -426.335474 23.504306 BFGS: 436 11:25:58 -426.573066 23.563541 BFGS: 437 11:25:59 -426.808405 23.624195 BFGS: 438 11:25:59 -427.041497 23.685773 BFGS: 439 11:25:59 -427.272228 23.756935 BFGS: 440 11:25:59 -427.501103 23.823567 BFGS: 441 11:25:59 -427.728111 23.885246 BFGS: 442 11:25:59 -427.952766 23.944385 BFGS: 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-432.626414 23.853628 BFGS: 468 11:26:00 -432.771810 23.801411 BFGS: 469 11:26:00 -432.913629 23.753895 BFGS: 470 11:26:00 -433.052589 23.698876 BFGS: 471 11:26:00 -433.188212 23.643524 BFGS: 472 11:26:00 -433.320796 23.587008 BFGS: 473 11:26:00 -433.450586 23.526948 BFGS: 474 11:26:00 -433.577186 23.473797 BFGS: 475 11:26:00 -433.700900 23.411725 BFGS: 476 11:26:00 -433.821881 23.354753 BFGS: 477 11:26:00 -433.940257 23.292255 BFGS: 478 11:26:00 -434.056127 23.232530 BFGS: 479 11:26:00 -434.169373 23.170475 BFGS: 480 11:26:00 -434.280408 23.110514 BFGS: 481 11:26:00 -434.389195 23.046561 BFGS: 482 11:26:00 -434.495935 22.984852 BFGS: 483 11:26:01 -434.600879 22.919305 BFGS: 484 11:26:01 -434.703716 22.854038 BFGS: 485 11:26:01 -434.804749 22.792208 BFGS: 486 11:26:01 -434.904408 22.725837 BFGS: 487 11:26:01 -435.002706 22.660082 BFGS: 488 11:26:01 -435.099820 22.592311 BFGS: 489 11:26:01 -435.196128 22.524316 BFGS: 490 11:26:01 -435.290934 22.458033 BFGS: 491 11:26:01 -435.385458 22.386931 BFGS: 492 11:26:01 -435.478913 22.316141 BFGS: 493 11:26:01 -435.572345 22.249485 BFGS: 494 11:26:01 -435.665541 22.175446 BFGS: 495 11:26:01 -435.758947 22.107197 BFGS: 496 11:26:01 -435.852821 22.032212 BFGS: 497 11:26:01 -435.947004 21.960759 BFGS: 498 11:26:01 -436.042044 21.892450 BFGS: 499 11:26:01 -436.138536 21.817381 BFGS: 500 11:26:01 -436.236493 21.746024 BFGS: 501 11:26:01 -436.336872 21.673851 BFGS: 502 11:26:01 -436.439340 21.600357 BFGS: 503 11:26:01 -436.545182 21.528922 BFGS: 504 11:26:01 -436.654549 21.452060 BFGS: 505 11:26:01 -436.768314 21.379966 BFGS: 506 11:26:01 -436.886997 21.302336 BFGS: 507 11:26:01 -437.011429 21.228607 BFGS: 508 11:26:02 -437.142165 21.151300 BFGS: 509 11:26:02 -437.280558 21.072940 BFGS: 510 11:26:02 -437.427084 20.995610 BFGS: 511 11:26:02 -437.582263 20.922516 BFGS: 512 11:26:02 -437.748454 20.842884 BFGS: 513 11:26:02 -437.926047 20.760738 BFGS: 514 11:26:02 -438.115477 20.681916 BFGS: 515 11:26:02 -438.318655 20.582699 BFGS: 516 11:26:02 -438.535198 20.516592 BFGS: 517 11:26:02 -438.767579 20.418095 BFGS: 518 11:26:02 -439.015974 20.334897 BFGS: 519 11:26:02 -439.280823 20.226945 BFGS: 520 11:26:02 -439.562837 20.128646 BFGS: 521 11:26:02 -439.861571 20.008695 BFGS: 522 11:26:02 -440.177472 19.894098 BFGS: 523 11:26:02 -440.509049 19.760451 BFGS: 524 11:26:02 -440.857489 19.631119 BFGS: 525 11:26:02 -441.220598 19.482913 BFGS: 526 11:26:02 -441.599740 19.334502 BFGS: 527 11:26:02 -441.992551 19.163218 BFGS: 528 11:26:02 -442.398827 18.995041 BFGS: 529 11:26:02 -442.817829 18.800463 BFGS: 530 11:26:02 -443.249497 18.609409 BFGS: 531 11:26:02 -443.690907 18.388552 BFGS: 532 11:26:03 -444.145559 18.171346 BFGS: 533 11:26:03 -444.610950 17.916577 BFGS: 534 11:26:03 -445.090422 17.669079 BFGS: 535 11:26:03 -445.582687 17.371833 BFGS: 536 11:26:03 -446.092052 17.088507 BFGS: 537 11:26:03 -446.617173 16.745912 BFGS: 538 11:26:03 -447.168095 16.417313 BFGS: 539 11:26:03 -447.744307 15.995119 BFGS: 540 11:26:03 -448.355813 15.621652 BFGS: 541 11:26:03 -449.011862 15.078619 BFGS: 542 11:26:03 -449.724572 14.647408 BFGS: 543 11:26:03 -450.523993 14.035221 BFGS: 544 11:26:03 -451.431242 13.888482 BFGS: 545 11:26:03 -452.541988 13.893590 BFGS: 546 11:26:03 -453.392936 13.575074 BFGS: 547 11:26:03 -454.192860 13.514863 BFGS: 548 11:26:03 -454.859614 13.231683 BFGS: 549 11:26:03 -455.458935 13.056280 BFGS: 550 11:26:03 -456.018037 12.841635 BFGS: 551 11:26:03 -456.529366 12.622698 BFGS: 552 11:26:03 -457.025418 12.516236 BFGS: 553 11:26:03 -457.491523 12.836797 BFGS: 554 11:26:04 -457.950597 12.967776 BFGS: 555 11:26:04 -458.389905 13.186992 BFGS: 556 11:26:04 -458.824444 13.269920 BFGS: 557 11:26:04 -459.245130 13.423026 BFGS: 558 11:26:04 -459.661632 13.470817 BFGS: 559 11:26:04 -460.067425 13.568608 BFGS: 560 11:26:04 -460.469379 13.595259 BFGS: 561 11:26:04 -460.861896 13.657447 BFGS: 562 11:26:04 -461.251188 13.665972 BFGS: 563 11:26:04 -461.633187 13.695599 BFGS: 564 11:26:04 -462.010877 13.681940 BFGS: 565 11:26:04 -462.382110 13.676591 BFGS: 566 11:26:04 -462.749047 13.641394 BFGS: 567 11:26:04 -463.110326 13.611791 BFGS: 568 11:26:04 -463.467380 13.552854 BFGS: 569 11:26:04 -463.818624 13.508564 BFGS: 570 11:26:04 -464.166063 13.427948 BFGS: 571 11:26:04 -464.508404 13.353906 BFGS: 572 11:26:04 -464.846575 13.257349 BFGS: 573 11:26:04 -465.180415 13.154596 BFGS: 574 11:26:04 -465.510120 13.038023 BFGS: 575 11:26:04 -465.835700 12.913164 BFGS: 576 11:26:05 -466.157528 12.773626 BFGS: 577 11:26:05 -466.475503 12.625069 BFGS: 578 11:26:05 -466.790395 12.459161 BFGS: 579 11:26:05 -467.100725 12.297398 BFGS: 580 11:26:05 -467.408312 12.108314 BFGS: 581 11:26:05 -467.711652 11.922102 BFGS: 582 11:26:05 -468.012151 11.709303 BFGS: 583 11:26:05 -468.308798 11.496202 BFGS: 584 11:26:05 -468.602798 11.268008 BFGS: 585 11:26:05 -468.892295 11.035926 BFGS: 586 11:26:05 -469.179157 10.776041 BFGS: 587 11:26:05 -469.462175 10.517038 BFGS: 588 11:26:05 -469.742008 10.239744 BFGS: 589 11:26:05 -470.017843 9.957581 BFGS: 590 11:26:05 -470.290560 9.656747 BFGS: 591 11:26:05 -470.559259 9.350933 BFGS: 592 11:26:05 -470.824101 9.030733 BFGS: 593 11:26:05 -471.084667 8.697604 BFGS: 594 11:26:05 -471.340873 8.351335 BFGS: 595 11:26:05 -471.592087 7.994514 BFGS: 596 11:26:05 -471.838384 7.624725 BFGS: 597 11:26:06 -472.079608 7.242308 BFGS: 598 11:26:06 -472.315471 6.850423 BFGS: 599 11:26:06 -472.545186 6.447556 BFGS: 600 11:26:06 -472.768268 6.032964 BFGS: 601 11:26:06 -472.983836 5.610613 BFGS: 602 11:26:06 -473.191920 5.176148 BFGS: 603 11:26:06 -473.391927 4.746399 BFGS: 604 11:26:06 -473.583340 4.314409 BFGS: 605 11:26:06 -473.765576 3.906439 BFGS: 606 11:26:06 -473.938587 3.584858 BFGS: 607 11:26:06 -474.102311 3.564897 BFGS: 608 11:26:06 -474.258454 3.546537 BFGS: 609 11:26:06 -474.407764 3.436514 BFGS: 610 11:26:06 -474.556749 3.322276 BFGS: 611 11:26:06 -474.663670 3.274712 BFGS: 612 11:26:06 -474.761112 3.343878 BFGS: 613 11:26:06 -474.849053 3.467866 BFGS: 614 11:26:06 -474.937410 3.449410 BFGS: 615 11:26:06 -475.021731 3.453938 BFGS: 616 11:26:06 -475.106667 3.361778 BFGS: 617 11:26:06 -475.189097 3.269909 BFGS: 618 11:26:07 -475.270299 3.125790 BFGS: 619 11:26:07 -475.349343 2.973785 BFGS: 620 11:26:07 -475.426103 2.807848 BFGS: 621 11:26:07 -475.500870 2.628010 BFGS: 622 11:26:07 -475.573155 2.451267 BFGS: 623 11:26:07 -475.643248 2.274308 BFGS: 624 11:26:07 -475.711163 2.189375 BFGS: 625 11:26:07 -475.777122 2.253615 BFGS: 626 11:26:07 -475.841133 2.309369 BFGS: 627 11:26:07 -475.903585 2.362888 BFGS: 628 11:26:07 -475.964663 2.420201 BFGS: 629 11:26:07 -476.024396 2.469689 BFGS: 630 11:26:07 -476.083183 2.516292 BFGS: 631 11:26:07 -476.141104 2.559473 BFGS: 632 11:26:07 -476.198376 2.598773 BFGS: 633 11:26:07 -476.255247 2.634006 BFGS: 634 11:26:07 -476.311340 2.665421 BFGS: 635 11:26:07 -476.367153 2.691788 BFGS: 636 11:26:07 -476.422871 2.712013 BFGS: 637 11:26:07 -476.478712 2.724789 BFGS: 638 11:26:07 -476.534809 2.729033 BFGS: 639 11:26:07 -476.591597 2.732486 BFGS: 640 11:26:08 -476.648349 2.719068 BFGS: 641 11:26:08 -476.706051 2.692931 BFGS: 642 11:26:08 -476.764844 2.668336 BFGS: 643 11:26:08 -476.824736 2.612600 BFGS: 644 11:26:08 -476.886088 2.535641 BFGS: 645 11:26:08 -476.949294 2.435098 BFGS: 646 11:26:08 -477.014580 2.303576 BFGS: 647 11:26:08 -477.082188 2.132648 BFGS: 648 11:26:08 -477.152054 1.915879 BFGS: 649 11:26:08 -477.223324 1.997275 BFGS: 650 11:26:08 -477.293910 2.177862 BFGS: 651 11:26:08 -477.359802 2.332453 BFGS: 652 11:26:08 -477.417699 2.328213 BFGS: 653 11:26:08 -477.467832 2.052701 BFGS: 654 11:26:08 -477.506904 1.556576 BFGS: 655 11:26:08 -477.532650 0.741635 BFGS: 656 11:26:08 -477.541804 0.723281 BFGS: 657 11:26:08 -477.548612 0.630999 BFGS: 658 11:26:08 -477.551574 0.533308 BFGS: 659 11:26:08 -477.552547 0.498003 BFGS: 660 11:26:08 -477.553245 0.490580 BFGS: 661 11:26:08 -477.553756 0.539067 BFGS: 662 11:26:09 -477.554313 0.582221 BFGS: 663 11:26:09 -477.555281 0.642268 BFGS: 664 11:26:09 -477.557076 0.731330 BFGS: 665 11:26:09 -477.560347 0.856798 BFGS: 666 11:26:09 -477.565768 0.991898 BFGS: 667 11:26:09 -477.574199 1.078188 BFGS: 668 11:26:09 -477.585561 1.035487 BFGS: 669 11:26:09 -477.596751 1.148987 BFGS: 670 11:26:09 -477.603484 1.151392 BFGS: 671 11:26:09 -477.606863 1.123962 BFGS: 672 11:26:09 -477.609185 1.120507 BFGS: 673 11:26:09 -477.614097 1.199554 BFGS: 674 11:26:09 -477.623984 1.244829 BFGS: 675 11:26:09 -477.639038 1.183296 BFGS: 676 11:26:09 -477.658078 1.034177 BFGS: 677 11:26:09 -477.680996 0.822845 BFGS: 678 11:26:09 -477.701131 0.737398 BFGS: 679 11:26:09 -477.723181 0.611301 BFGS: 680 11:26:09 -477.744558 0.476406 BFGS: 681 11:26:09 -477.761970 0.446889 BFGS: 682 11:26:09 -477.767962 0.376672 BFGS: 683 11:26:09 -477.768717 0.280907 BFGS: 684 11:26:10 -477.769469 0.139332 BFGS: 685 11:26:10 -477.769645 0.109358 BFGS: 686 11:26:10 -477.769790 0.063445 BFGS: 687 11:26:10 -477.769808 0.059550 BFGS: 688 11:26:10 -477.769813 0.062308 BFGS: 689 11:26:10 -477.769816 0.061746 BFGS: 690 11:26:10 -477.769819 0.060475 BFGS: 691 11:26:10 -477.769821 0.059165 BFGS: 692 11:26:10 -477.769823 0.060758 BFGS: 693 11:26:10 -477.769824 0.063056 BFGS: 694 11:26:10 -477.769828 0.067673 BFGS: 695 11:26:10 -477.769837 0.073405 BFGS: 696 11:26:10 -477.769862 0.082671 BFGS: 697 11:26:10 -477.769922 0.094947 BFGS: 698 11:26:10 -477.770062 0.107908 BFGS: 699 11:26:10 -477.770330 0.118209 BFGS: 700 11:26:10 -477.770726 0.098164 BFGS: 701 11:26:10 -477.770905 0.042195 BFGS: 702 11:26:10 -477.771027 0.022284 BFGS: 703 11:26:10 -477.771044 0.005126 BFGS: 704 11:26:10 -477.771045 0.001045 BFGS: 705 11:26:10 -477.771045 0.000330 BFGS: 706 11:26:11 -477.771045 0.000115 BFGS: 707 11:26:11 -477.771045 0.000018 BFGS: 708 11:26:11 -477.771045 0.000002 BFGS: 709 11:26:11 -477.771045 0.000000 BFGS: 710 11:26:11 -477.771045 0.000000 BFGS: 711 11:26:11 -477.771045 0.000000 BFGS: 712 11:26:11 -477.771045 0.000000 Minimization converged after 712 steps. Maximum force component: 3.262283420358008e-09 eV/Angstrom Maximum stress component: 2.5198052932248777e-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 2.87728861e-31 8.21910306e-01] [6.66477850e-01 0.00000000e+00 1.78089694e-01] [8.33522150e-01 5.00000000e-01 8.21910306e-01] [1.66477850e-01 5.00000000e-01 1.78089694e-01] [7.59052044e-01 8.41326279e-31 5.45540874e-01] [2.40947956e-01 0.00000000e+00 4.54459126e-01] [2.59052044e-01 5.00000000e-01 5.45540874e-01] [7.40947956e-01 5.00000000e-01 4.54459126e-01] [5.62666738e-01 0.00000000e+00 6.34183609e-01] [4.37333262e-01 1.24071993e-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([[9.371597906936053, -2.8489864382375095e-16, 6.2332299069310055], [3.152540413573503e-17, 2.607810367771645, -8.324351236840527e-19], [-1.4546987589327849, 5.4485847854609784e-17, 3.5918151295535306]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.02150493e-10 5.11835338e-27 -5.90744907e-10] [ 2.02150493e-10 -5.11835338e-27 5.90744907e-10] [-2.02150493e-10 5.11835338e-27 -5.90744907e-10] [ 2.02150493e-10 -5.11835338e-27 5.90744907e-10] [ 3.26228342e-09 -9.89026680e-26 2.29772287e-09] [-3.26228342e-09 9.88862104e-26 -2.29772287e-09] [ 3.26228342e-09 -9.89026680e-26 2.29772287e-09] [-3.26228342e-09 9.88944392e-26 -2.29772287e-09] [ 2.45787005e-09 -7.87123029e-26 -1.40788737e-10] [-2.45787005e-09 7.87123029e-26 1.40788737e-10] [ 2.45787005e-09 -7.87138458e-26 -1.40788737e-10] [-2.45787005e-09 7.87123029e-26 1.40788737e-10] [ 4.48570335e-10 -1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 -1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 -1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 -1.62736791e-09 1.12279610e-09] [-4.48570335e-10 1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 1.62736791e-09 -1.12279610e-09]] stress = [ 2.51980529e-10 8.68089024e-11 1.71340213e-10 -1.65386306e-27 3.02683620e-11 -3.20422723e-27] energy per atom = -21.716865679670814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0