element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 15:19:51 -652.763806 55.474023 BFGS: 1 15:19:51 -648.709311 53.924724 BFGS: 2 15:19:51 -644.704926 52.424363 BFGS: 3 15:19:51 -640.749630 50.971437 BFGS: 4 15:19:51 -636.842561 49.564026 BFGS: 5 15:19:51 -632.983201 48.200159 BFGS: 6 15:19:51 -629.170044 46.878868 BFGS: 7 15:19:51 -625.402836 45.597853 BFGS: 8 15:19:51 -621.680100 44.356572 BFGS: 9 15:19:51 -618.001690 43.152949 BFGS: 10 15:19:51 -614.366239 41.985985 BFGS: 11 15:19:51 -610.773399 40.854190 BFGS: 12 15:19:51 -607.222388 39.756342 BFGS: 13 15:19:51 -603.712282 38.691260 BFGS: 14 15:19:51 -600.242633 37.657773 BFGS: 15 15:19:51 -596.812574 36.654808 BFGS: 16 15:19:51 -593.421621 35.681288 BFGS: 17 15:19:51 -590.068690 31.668604 BFGS: 18 15:19:51 -586.753683 30.783856 BFGS: 19 15:19:51 -583.475743 32.927632 BFGS: 20 15:19:51 -580.234199 29.092536 BFGS: 21 15:19:51 -577.028560 28.284183 BFGS: 22 15:19:51 -573.858624 30.404476 BFGS: 23 15:19:51 -570.722492 26.737757 BFGS: 24 15:19:51 -567.621184 28.839868 BFGS: 25 15:19:51 -564.552571 25.280329 BFGS: 26 15:19:51 -561.517238 24.583145 BFGS: 27 15:19:51 -558.514551 23.905891 BFGS: 28 15:19:51 -555.543689 23.248166 BFGS: 29 15:19:51 -552.604245 22.609205 BFGS: 30 15:19:51 -549.695917 21.988375 BFGS: 31 15:19:51 -546.817900 21.385129 BFGS: 32 15:19:51 -543.969965 23.395348 BFGS: 33 15:19:51 -541.151310 22.795944 BFGS: 34 15:19:51 -538.361943 19.675211 BFGS: 35 15:19:51 -535.601034 21.645071 BFGS: 36 15:19:51 -532.868328 18.613266 BFGS: 37 15:19:51 -530.163424 18.104216 BFGS: 38 15:19:51 -527.486021 17.608960 BFGS: 39 15:19:51 -524.835317 17.127519 BFGS: 40 15:19:51 -522.211066 16.659230 BFGS: 41 15:19:51 -519.613042 16.203670 BFGS: 42 15:19:51 -517.040654 15.760466 BFGS: 43 15:19:51 -514.493593 15.329235 BFGS: 44 15:19:51 -511.971637 14.909593 BFGS: 45 15:19:51 -509.474399 14.500992 BFGS: 46 15:19:51 -507.001151 14.103547 BFGS: 47 15:19:51 -504.551893 13.716669 BFGS: 48 15:19:51 -502.126553 13.339688 BFGS: 49 15:19:51 -499.724023 12.973061 BFGS: 50 15:19:51 -497.344253 12.616102 BFGS: 51 15:19:51 -494.987123 12.268500 BFGS: 52 15:19:51 -492.652197 11.929993 BFGS: 53 15:19:51 -490.339294 11.600297 BFGS: 54 15:19:51 -488.047886 11.279180 BFGS: 55 15:19:51 -485.777891 10.966366 BFGS: 56 15:19:51 -483.528887 10.661627 BFGS: 57 15:19:51 -481.300626 10.364725 BFGS: 58 15:19:51 -479.092799 10.075438 BFGS: 59 15:19:51 -476.905211 9.793535 BFGS: 60 15:19:51 -474.737383 9.518831 BFGS: 61 15:19:51 -472.589220 9.251097 BFGS: 62 15:19:51 -470.460436 8.990140 BFGS: 63 15:19:51 -468.350773 8.735766 BFGS: 64 15:19:51 -466.259898 8.487801 BFGS: 65 15:19:51 -464.187607 8.246057 BFGS: 66 15:19:51 -462.133699 8.010356 BFGS: 67 15:19:51 -460.097836 7.780540 BFGS: 68 15:19:51 -458.079865 7.556436 BFGS: 69 15:19:51 -456.079507 7.337890 BFGS: 70 15:19:51 -454.096484 7.124759 BFGS: 71 15:19:51 -452.130765 6.916862 BFGS: 72 15:19:51 -450.181878 6.714096 BFGS: 73 15:19:51 -448.249782 6.516291 BFGS: 74 15:19:51 -446.334182 6.323328 BFGS: 75 15:19:51 -444.434883 6.135070 BFGS: 76 15:19:51 -442.551701 5.951388 BFGS: 77 15:19:51 -440.684340 5.772174 BFGS: 78 15:19:51 -438.832772 5.597281 BFGS: 79 15:19:51 -436.996908 5.426438 BFGS: 80 15:19:51 -435.176018 5.259905 BFGS: 81 15:19:51 -433.370284 5.097364 BFGS: 82 15:19:51 -431.579519 4.938709 BFGS: 83 15:19:51 -429.803446 4.783853 BFGS: 84 15:19:51 -428.041921 4.632689 BFGS: 85 15:19:51 -426.295311 4.484751 BFGS: 86 15:19:51 -424.562350 4.340710 BFGS: 87 15:19:51 -422.843448 4.200074 BFGS: 88 15:19:51 -421.138392 4.062761 BFGS: 89 15:19:52 -419.447024 3.928684 BFGS: 90 15:19:52 -417.769200 3.797756 BFGS: 91 15:19:52 -416.104953 3.669713 BFGS: 92 15:19:52 -414.453692 3.544865 BFGS: 93 15:19:52 -412.815522 3.422927 BFGS: 94 15:19:52 -411.190247 3.303832 BFGS: 95 15:19:52 -409.577682 3.187511 BFGS: 96 15:19:52 -407.977708 3.073893 BFGS: 97 15:19:52 -406.390202 2.962905 BFGS: 98 15:19:52 -404.815026 2.854481 BFGS: 99 15:19:52 -403.252046 2.748556 BFGS: 100 15:19:52 -401.701040 2.645077 BFGS: 101 15:19:52 -400.161924 2.543979 BFGS: 102 15:19:52 -398.634569 2.445201 BFGS: 103 15:19:52 -397.118395 2.081803 BFGS: 104 15:19:52 -395.614091 1.990042 BFGS: 105 15:19:52 -394.121189 1.900412 BFGS: 106 15:19:52 -392.639553 1.812860 BFGS: 107 15:19:52 -391.168939 1.727352 BFGS: 108 15:19:52 -389.709334 1.643823 BFGS: 109 15:19:52 -388.260588 1.562227 BFGS: 110 15:19:52 -386.822553 1.482523 BFGS: 111 15:19:52 -385.395182 1.404653 BFGS: 112 15:19:52 -383.978228 1.328591 BFGS: 113 15:19:52 -382.571726 1.254273 BFGS: 114 15:19:52 -381.175447 1.181673 BFGS: 115 15:19:52 -379.789345 1.110741 BFGS: 116 15:19:52 -378.413273 1.041441 BFGS: 117 15:19:52 -377.047151 0.973731 BFGS: 118 15:19:52 -375.690844 0.907576 BFGS: 119 15:19:52 -374.344288 0.842934 BFGS: 120 15:19:52 -373.007656 0.779555 BFGS: 121 15:19:52 -371.680202 0.717857 BFGS: 122 15:19:52 -370.362134 0.657574 BFGS: 123 15:19:52 -369.053389 0.598667 BFGS: 124 15:19:52 -367.753912 0.541099 BFGS: 125 15:19:52 -366.463475 0.484856 BFGS: 126 15:19:52 -365.182096 0.429891 BFGS: 127 15:19:52 -363.909676 0.376176 BFGS: 128 15:19:52 -362.646065 0.323690 BFGS: 129 15:19:52 -361.391195 0.272400 BFGS: 130 15:19:52 -360.144992 0.222277 BFGS: 131 15:19:52 -358.907358 0.173295 BFGS: 132 15:19:52 -357.678192 0.125431 BFGS: 133 15:19:52 -356.457429 0.078654 BFGS: 134 15:19:52 -355.245394 0.276478 BFGS: 135 15:19:52 -356.188169 0.068441 BFGS: 136 15:19:52 -356.000607 0.061348 BFGS: 137 15:19:52 -354.791698 0.292445 BFGS: 138 15:19:52 -355.790758 0.257149 BFGS: 139 15:19:52 -357.006509 0.099602 BFGS: 140 15:19:52 -356.666127 0.086599 BFGS: 141 15:19:52 -355.452676 0.269148 BFGS: 142 15:19:52 -356.369872 0.075330 BFGS: 143 15:19:52 -356.168803 0.067707 BFGS: 144 15:19:52 -354.958733 0.286577 BFGS: 145 15:19:52 -355.936814 0.058940 BFGS: 146 15:19:52 -355.769953 0.257888 BFGS: 147 15:19:52 -355.905684 0.057764 BFGS: 148 15:19:52 -355.881196 0.253929 BFGS: 149 15:19:52 -355.901065 0.057590 BFGS: 150 15:19:52 -355.897312 0.057448 BFGS: 151 15:19:52 -354.689086 0.296039 BFGS: 152 15:19:52 -355.700747 0.260347 BFGS: 153 15:19:52 -356.915901 0.096135 BFGS: 154 15:19:52 -356.587283 0.083594 BFGS: 155 15:19:52 -355.374363 0.271920 BFGS: 156 15:19:52 -356.301230 0.072725 BFGS: 157 15:19:52 -356.105163 0.065297 BFGS: 158 15:19:52 -354.895526 0.288800 BFGS: 159 15:19:52 -355.881822 0.253906 BFGS: 160 15:19:52 -357.098238 0.103110 BFGS: 161 15:19:52 -356.745927 0.089642 BFGS: 162 15:19:52 -355.531942 0.266341 BFGS: 163 15:19:52 -356.439340 0.077968 BFGS: 164 15:19:52 -356.233349 0.070153 BFGS: 165 15:19:52 -355.022849 0.284322 BFGS: 166 15:19:52 -355.993037 0.061062 BFGS: 167 15:19:52 -355.821508 0.256058 BFGS: 168 15:19:52 -355.959904 0.059812 BFGS: 169 15:19:52 -355.933604 0.058818 BFGS: 170 15:19:52 -354.725139 0.294776 BFGS: 171 15:19:52 -355.732371 0.259223 BFGS: 172 15:19:52 -356.947734 0.097353 BFGS: 173 15:19:52 -356.614983 0.084650 BFGS: 174 15:19:52 -355.401879 0.270947 BFGS: 175 15:19:52 -356.325352 0.073640 BFGS: 176 15:19:52 -356.127510 0.066143 BFGS: 177 15:19:52 -354.917719 0.288019 BFGS: 178 15:19:52 -355.900851 0.057582 BFGS: 179 15:19:52 -355.737025 0.259058 BFGS: 180 15:19:52 -355.871410 0.254278 BFGS: 181 15:19:52 -357.087746 0.102708 BFGS: 182 15:19:52 -356.736800 0.089294 BFGS: 183 15:19:52 -355.522878 0.266662 BFGS: 184 15:19:52 -356.431394 0.077666 BFGS: 185 15:19:52 -356.225960 0.069873 BFGS: 186 15:19:52 -355.015508 0.284580 BFGS: 187 15:19:52 -355.986599 0.060819 BFGS: 188 15:19:52 -355.815600 0.256268 BFGS: 189 15:19:52 -355.953699 0.059577 BFGS: 190 15:19:52 -355.927556 0.058590 BFGS: 191 15:19:52 -354.719131 0.294986 BFGS: 192 15:19:52 -355.727102 0.259411 BFGS: 193 15:19:52 -356.942429 0.097150 BFGS: 194 15:19:52 -356.610368 0.084474 BFGS: 195 15:19:52 -355.397294 0.271109 BFGS: 196 15:19:52 -356.321333 0.073487 BFGS: 197 15:19:52 -356.123785 0.066002 BFGS: 198 15:19:52 -354.914019 0.288149 BFGS: 199 15:19:52 -355.897607 0.057459 BFGS: 200 15:19:53 -355.734057 0.259164 BFGS: 201 15:19:53 -355.868280 0.254390 BFGS: 202 15:19:53 -357.084590 0.102588 BFGS: 203 15:19:53 -356.734054 0.089189 BFGS: 204 15:19:53 -355.520152 0.266759 BFGS: 205 15:19:53 -356.429004 0.077575 BFGS: 206 15:19:53 -356.223737 0.069789 BFGS: 207 15:19:53 -355.013302 0.284658 BFGS: 208 15:19:53 -355.984665 0.060746 BFGS: 209 15:19:53 -355.813824 0.256330 BFGS: 210 15:19:53 -355.951833 0.059507 BFGS: 211 15:19:53 -355.925737 0.058522 BFGS: 212 15:19:53 -354.717325 0.295050 BFGS: 213 15:19:53 -355.725518 0.259467 BFGS: 214 15:19:53 -356.940835 0.097089 BFGS: 215 15:19:53 -356.608980 0.084421 BFGS: 216 15:19:53 -355.395915 0.271158 BFGS: 217 15:19:53 -356.320124 0.073441 BFGS: 218 15:19:53 -356.122666 0.065960 BFGS: 219 15:19:53 -354.912906 0.288188 BFGS: 220 15:19:53 -355.896632 0.057422 BFGS: 221 15:19:53 -355.733165 0.259195 BFGS: 222 15:19:53 -355.867339 0.254424 BFGS: 223 15:19:53 -357.083641 0.102552 BFGS: 224 15:19:53 -356.733230 0.089158 BFGS: 225 15:19:53 -355.519333 0.266788 BFGS: 226 15:19:53 -356.428286 0.077548 BFGS: 227 15:19:53 -356.223069 0.069763 BFGS: 228 15:19:53 -355.012639 0.284682 BFGS: 229 15:19:53 -355.984083 0.060724 BFGS: 230 15:19:53 -355.813291 0.256350 BFGS: 231 15:19:53 -355.952088 0.281017 BFGS: 232 15:19:53 -355.879306 0.253996 BFGS: 233 15:19:53 -355.913238 0.058049 BFGS: 234 15:19:53 -355.906845 0.057808 BFGS: 235 15:19:53 -354.698556 0.295707 BFGS: 236 15:19:53 -355.709054 0.260052 BFGS: 237 15:19:53 -356.924263 0.096455 BFGS: 238 15:19:53 -356.594561 0.083871 BFGS: 239 15:19:53 -355.381591 0.271664 BFGS: 240 15:19:53 -356.307567 0.072966 BFGS: 241 15:19:53 -356.111032 0.065519 BFGS: 242 15:19:53 -354.901354 0.288595 BFGS: 243 15:19:53 -355.886934 0.253724 BFGS: 244 15:19:53 -357.103383 0.103307 BFGS: 245 15:19:53 -356.750406 0.089813 BFGS: 246 15:19:53 -355.536391 0.266184 BFGS: 247 15:19:53 -356.443239 0.078116 BFGS: 248 15:19:53 -356.236978 0.070290 BFGS: 249 15:19:53 -355.026451 0.284195 BFGS: 250 15:19:53 -355.996197 0.061181 BFGS: 251 15:19:53 -355.824408 0.255955 BFGS: 252 15:19:53 -355.962951 0.059926 BFGS: 253 15:19:53 -355.936572 0.058930 BFGS: 254 15:19:53 -354.728087 0.294673 BFGS: 255 15:19:53 -355.734958 0.259131 BFGS: 256 15:19:53 -356.950338 0.097453 BFGS: 257 15:19:53 -356.617249 0.084736 BFGS: 258 15:19:53 -355.404130 0.270867 BFGS: 259 15:19:53 -356.327326 0.073714 BFGS: 260 15:19:53 -356.129339 0.066213 BFGS: 261 15:19:53 -354.919535 0.287955 BFGS: 262 15:19:53 -355.903261 0.279023 BFGS: 263 15:19:53 -355.418270 0.270367 BFGS: 264 15:19:53 -355.656586 0.261917 BFGS: 265 15:19:53 -356.871445 0.094433 BFGS: 266 15:19:53 -356.548581 0.082122 BFGS: 267 15:19:53 -355.335936 0.273280 BFGS: 268 15:19:53 -356.267538 0.071448 BFGS: 269 15:19:53 -356.073976 0.064117 BFGS: 270 15:19:53 -354.864550 0.289888 BFGS: 271 15:19:53 -355.854667 0.254876 BFGS: 272 15:19:53 -357.070871 0.102064 BFGS: 273 15:19:53 -356.722120 0.088734 BFGS: 274 15:19:53 -355.508299 0.267179 BFGS: 275 15:19:53 -356.418616 0.077181 BFGS: 276 15:19:53 -356.214078 0.069423 BFGS: 277 15:19:53 -355.003709 0.284996 BFGS: 278 15:19:53 -355.976251 0.060429 BFGS: 279 15:19:53 -355.806106 0.256605 BFGS: 280 15:19:53 -355.943721 0.059200 BFGS: 281 15:19:53 -355.917832 0.058223 BFGS: 282 15:19:53 -354.709471 0.295325 BFGS: 283 15:19:53 -355.718629 0.259712 BFGS: 284 15:19:53 -356.933901 0.096824 BFGS: 285 15:19:53 -356.602947 0.084191 BFGS: 286 15:19:53 -355.389922 0.271370 BFGS: 287 15:19:53 -356.314871 0.073242 BFGS: 288 15:19:53 -356.117797 0.065775 BFGS: 289 15:19:53 -354.908073 0.288359 BFGS: 290 15:19:53 -355.892393 0.057262 BFGS: 291 15:19:53 -355.729287 0.259333 BFGS: 292 15:19:53 -355.863245 0.254569 BFGS: 293 15:19:53 -357.079517 0.102394 BFGS: 294 15:19:53 -356.729642 0.089021 BFGS: 295 15:19:53 -355.515770 0.266914 BFGS: 296 15:19:53 -356.425163 0.077430 BFGS: 297 15:19:53 -356.220166 0.069653 BFGS: 298 15:19:53 -355.009753 0.284783 BFGS: 299 15:19:53 -355.981553 0.060628 BFGS: 300 15:19:53 -355.810969 0.256432 BFGS: 301 15:19:53 -355.948832 0.059394 BFGS: 302 15:19:53 -355.922815 0.058411 BFGS: 303 15:19:53 -354.714421 0.295151 BFGS: 304 15:19:53 -355.722970 0.259557 BFGS: 305 15:19:53 -356.938271 0.096991 BFGS: 306 15:19:53 -356.606749 0.084336 BFGS: 307 15:19:53 -355.393698 0.271236 BFGS: 308 15:19:53 -356.318181 0.073368 BFGS: 309 15:19:53 -356.120865 0.065892 BFGS: 310 15:19:53 -354.911118 0.288251 BFGS: 311 15:19:53 -355.895064 0.057363 BFGS: 312 15:19:53 -355.731730 0.259246 BFGS: 313 15:19:53 -355.865824 0.254477 BFGS: 314 15:19:53 -357.082115 0.102493 BFGS: 315 15:19:54 -356.731901 0.089107 BFGS: 316 15:19:54 -355.518016 0.266835 BFGS: 317 15:19:54 -356.427131 0.077504 BFGS: 318 15:19:54 -356.221996 0.069723 BFGS: 319 15:19:54 -355.011571 0.284719 BFGS: 320 15:19:54 -355.983146 0.060689 BFGS: 321 15:19:54 -355.812432 0.256380 BFGS: 322 15:19:54 -355.950370 0.059451 BFGS: 323 15:19:54 -355.924312 0.058468 BFGS: 324 15:19:54 -354.715908 0.295099 BFGS: 325 15:19:54 -355.724274 0.259511 BFGS: 326 15:19:54 -356.939583 0.097042 BFGS: 327 15:19:54 -356.607892 0.084379 BFGS: 328 15:19:54 -355.394834 0.271196 BFGS: 329 15:19:54 -356.319178 0.073405 BFGS: 330 15:19:54 -356.121787 0.065927 BFGS: 331 15:19:54 -354.912035 0.288219 BFGS: 332 15:19:54 -355.895868 0.057393 BFGS: 333 15:19:54 -355.732465 0.259220 BFGS: 334 15:19:54 -355.866600 0.254450 BFGS: 335 15:19:54 -357.082897 0.102523 BFGS: 336 15:19:54 -356.732581 0.089133 BFGS: 337 15:19:54 -355.518690 0.266811 BFGS: 338 15:19:54 -356.427723 0.077527 BFGS: 339 15:19:54 -356.222546 0.069743 BFGS: 340 15:19:54 -355.011677 0.024236 BFGS: 341 15:19:54 -354.370614 0.307170 BFGS: 342 15:19:54 -354.965124 0.286353 BFGS: 343 15:19:54 -356.175234 0.067951 BFGS: 344 15:19:54 -355.942416 0.059151 BFGS: 345 15:19:54 -354.733893 0.294469 BFGS: 346 15:19:54 -355.740049 0.258950 BFGS: 347 15:19:54 -356.955464 0.097649 BFGS: 348 15:19:54 -356.621709 0.084906 BFGS: 349 15:19:54 -355.408561 0.270710 BFGS: 350 15:19:54 -356.331211 0.073861 BFGS: 351 15:19:54 -356.132939 0.066349 BFGS: 352 15:19:54 -354.923110 0.287830 BFGS: 353 15:19:54 -355.905578 0.057760 BFGS: 354 15:19:54 -355.741352 0.258904 BFGS: 355 15:19:54 -355.875974 0.254115 BFGS: 356 15:19:54 -357.092345 0.102884 BFGS: 357 15:19:54 -356.740800 0.089446 BFGS: 358 15:19:54 -355.526851 0.266522 BFGS: 359 15:19:54 -356.434876 0.077798 BFGS: 360 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0.077863 BFGS: 9916 15:21:16 -356.230789 0.070056 BFGS: 9917 15:21:16 -355.020305 0.284412 BFGS: 9918 15:21:16 -355.990807 0.060978 BFGS: 9919 15:21:16 -355.819030 0.054492 BFGS: 9920 15:21:16 -354.611329 0.298764 BFGS: 9921 15:21:16 -355.632544 0.262772 BFGS: 9922 15:21:16 -356.847239 0.093507 BFGS: 9923 15:21:16 -356.527510 0.081320 BFGS: 9924 15:21:16 -355.315010 0.274020 BFGS: 9925 15:21:16 -356.249192 0.070753 BFGS: 9926 15:21:16 -356.057002 0.063476 BFGS: 9927 15:21:16 -354.847698 0.290480 BFGS: 9928 15:21:16 -355.839890 0.255403 BFGS: 9929 15:21:16 -357.055981 0.101494 BFGS: 9930 15:21:16 -356.709168 0.088240 BFGS: 9931 15:21:16 -355.495431 0.267634 BFGS: 9932 15:21:16 -356.407338 0.076753 BFGS: 9933 15:21:17 -356.203598 0.069026 BFGS: 9934 15:21:17 -354.993299 0.285362 BFGS: 9935 15:21:17 -355.967122 0.060084 BFGS: 9936 15:21:17 -355.797734 0.256902 BFGS: 9937 15:21:17 -355.934917 0.058868 BFGS: 9938 15:21:17 -355.909254 0.057899 BFGS: 9939 15:21:17 -354.700950 0.295623 BFGS: 9940 15:21:17 -355.711154 0.259977 BFGS: 9941 15:21:17 -356.926376 0.096536 BFGS: 9942 15:21:17 -356.596399 0.083941 BFGS: 9943 15:21:17 -355.383417 0.271600 BFGS: 9944 15:21:17 -356.309169 0.073026 BFGS: 9945 15:21:17 -356.112516 0.065575 BFGS: 9946 15:21:17 -354.902826 0.288543 BFGS: 9947 15:21:17 -355.887794 0.057088 BFGS: 9948 15:21:17 -355.725079 0.259482 BFGS: 9949 15:21:17 -355.858806 0.254728 BFGS: 9950 15:21:17 -357.075043 0.102223 BFGS: 9951 15:21:17 -356.725750 0.088872 BFGS: 9952 15:21:17 -355.511904 0.267051 BFGS: 9953 15:21:17 -356.421774 0.077301 BFGS: 9954 15:21:17 -356.217015 0.069534 BFGS: 9955 15:21:17 -355.006625 0.284893 BFGS: 9956 15:21:17 -355.978808 0.060525 BFGS: 9957 15:21:17 -355.808453 0.256521 BFGS: 9958 15:21:17 -355.946187 0.059294 BFGS: 9959 15:21:17 -355.920235 0.058314 BFGS: 9960 15:21:17 -354.711860 0.295241 BFGS: 9961 15:21:17 -355.720723 0.259637 BFGS: 9962 15:21:17 -356.936008 0.096905 BFGS: 9963 15:21:17 -356.604780 0.084261 BFGS: 9964 15:21:17 -355.391743 0.271305 BFGS: 9965 15:21:17 -356.316467 0.073303 BFGS: 9966 15:21:17 -356.119276 0.065832 BFGS: 9967 15:21:17 -354.909542 0.288307 BFGS: 9968 15:21:17 -355.893681 0.057311 BFGS: 9969 15:21:17 -355.730464 0.259291 BFGS: 9970 15:21:17 -355.864490 0.254525 BFGS: 9971 15:21:17 -357.080770 0.102442 BFGS: 9972 15:21:17 -356.730732 0.089062 BFGS: 9973 15:21:17 -355.516853 0.266876 BFGS: 9974 15:21:17 -356.426112 0.077466 BFGS: 9975 15:21:17 -356.221048 0.069687 BFGS: 9976 15:21:17 -355.010631 0.284752 BFGS: 9977 15:21:17 -355.982322 0.060658 BFGS: 9978 15:21:17 -355.811676 0.256407 BFGS: 9979 15:21:17 -355.949573 0.059422 BFGS: 9980 15:21:17 -355.923536 0.058438 BFGS: 9981 15:21:17 -354.715138 0.295126 BFGS: 9982 15:21:17 -355.723599 0.259535 BFGS: 9983 15:21:17 -356.938903 0.097015 BFGS: 9984 15:21:17 -356.607299 0.084357 BFGS: 9985 15:21:17 -355.394246 0.271217 BFGS: 9986 15:21:17 -356.318662 0.073386 BFGS: 9987 15:21:17 -356.121309 0.065909 BFGS: 9988 15:21:17 -354.911561 0.288236 BFGS: 9989 15:21:17 -355.895451 0.057378 BFGS: 9990 15:21:17 -355.732084 0.259233 BFGS: 9991 15:21:17 -355.865768 0.056256 BFGS: 9992 15:21:17 -355.842290 0.255318 BFGS: 9993 15:21:17 -355.861881 0.254618 BFGS: 9994 15:21:17 -357.078142 0.102341 BFGS: 9995 15:21:17 -356.728445 0.088975 BFGS: 9996 15:21:17 -355.514582 0.266956 BFGS: 9997 15:21:17 -356.424121 0.077390 BFGS: 9998 15:21:17 -356.219197 0.069617 BFGS: 9999 15:21:17 -355.008792 0.284817 BFGS: 10000 15:21:17 -355.981526 0.282219 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.9620936463515774e-22 eV/Angstrom Maximum stress component: 0.007002868361600042 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 3.49532605e-31 5.00000000e-01] [7.50000000e-01 3.28971864e-31 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.01068000e-31] [5.00000000e-01 7.50000000e-01 6.63818225e-31] [2.56781180e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.392855052791093, -1.1795376220206268e-30, 1.8980740913656137e-31], [-8.350796383708064e-31, 8.392855052791093, 2.9249904636593923e-16], [-3.974123814287962e-31, 2.9249904636593854e-16, 8.392855052791093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.96209365e-22 4.16294678e-53 -6.69888038e-54] [ 2.96209365e-22 -4.16294678e-53 6.69888038e-54] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.01294543e-54 5.16159019e-39 1.48104682e-22] [ 7.01294543e-54 -5.16159019e-39 -1.48104682e-22]] stress = [-7.00286836e-03 -7.00286836e-03 -7.00286836e-03 7.27521191e-19 1.45820898e-35 -3.87620876e-50] energy per atom = -44.49769078122679 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 15:21:19 -537.327087 23.655598 BFGS: 1 15:21:19 -533.989655 22.871623 BFGS: 2 15:21:19 -530.693410 22.113923 BFGS: 3 15:21:19 -527.437777 21.381243 BFGS: 4 15:21:19 -524.221603 20.673187 BFGS: 5 15:21:19 -521.044759 23.076988 BFGS: 6 15:21:19 -517.905623 19.326380 BFGS: 7 15:21:19 -514.804406 18.685922 BFGS: 8 15:21:19 -511.740091 18.066348 BFGS: 9 15:21:19 -508.712318 17.466624 BFGS: 10 15:21:19 -505.719823 16.886583 BFGS: 11 15:21:19 -502.762765 16.324745 BFGS: 12 15:21:19 -499.839606 15.781416 BFGS: 13 15:21:19 -496.950329 15.255408 BFGS: 14 15:21:19 -494.094239 14.746115 BFGS: 15 15:21:19 -491.270771 14.252938 BFGS: 16 15:21:19 -488.479420 13.775298 BFGS: 17 15:21:19 -485.719614 13.312647 BFGS: 18 15:21:19 -482.990802 12.864463 BFGS: 19 15:21:19 -480.292550 12.430224 BFGS: 20 15:21:19 -477.624209 12.009464 BFGS: 21 15:21:19 -474.985364 11.601704 BFGS: 22 15:21:19 -472.375596 11.206483 BFGS: 23 15:21:19 -469.794257 10.823398 BFGS: 24 15:21:19 -467.240984 10.452017 BFGS: 25 15:21:19 -464.715359 10.091932 BFGS: 26 15:21:19 -462.216862 9.742774 BFGS: 27 15:21:19 -459.745111 9.404167 BFGS: 28 15:21:19 -457.299630 9.075764 BFGS: 29 15:21:19 -454.880038 8.757212 BFGS: 30 15:21:19 -452.485960 8.448182 BFGS: 31 15:21:19 -450.116911 8.148371 BFGS: 32 15:21:19 -447.772530 7.857467 BFGS: 33 15:21:19 -445.452477 7.575172 BFGS: 34 15:21:19 -443.156333 7.301212 BFGS: 35 15:21:19 -440.883748 7.035307 BFGS: 36 15:21:19 -438.634332 6.777208 BFGS: 37 15:21:19 -436.407967 6.526449 BFGS: 38 15:21:19 -434.203895 6.283212 BFGS: 39 15:21:19 -432.021942 6.047048 BFGS: 40 15:21:19 -429.861807 5.817727 BFGS: 41 15:21:19 -427.723701 5.594553 BFGS: 42 15:21:19 -425.606181 5.378318 BFGS: 43 15:21:19 -423.509555 5.168286 BFGS: 44 15:21:19 -421.433495 4.964266 BFGS: 45 15:21:19 -419.377689 4.766072 BFGS: 46 15:21:19 -417.342067 4.573279 BFGS: 47 15:21:19 -415.325848 4.386228 BFGS: 48 15:21:19 -413.329032 4.204473 BFGS: 49 15:21:19 -411.351325 4.027854 BFGS: 50 15:21:19 -409.392453 3.856214 BFGS: 51 15:21:19 -407.452159 3.689401 BFGS: 52 15:21:19 -405.530179 3.527267 BFGS: 53 15:21:19 -403.626275 3.369668 BFGS: 54 15:21:19 -401.740146 3.216476 BFGS: 55 15:21:19 -399.871544 3.067556 BFGS: 56 15:21:19 -398.019790 2.596715 BFGS: 57 15:21:19 -396.185570 2.459714 BFGS: 58 15:21:19 -394.368206 2.326575 BFGS: 59 15:21:19 -392.567402 2.197195 BFGS: 60 15:21:19 -390.782950 2.071460 BFGS: 61 15:21:19 -389.014707 1.949246 BFGS: 62 15:21:19 -387.262358 1.830468 BFGS: 63 15:21:19 -385.525723 1.715018 BFGS: 64 15:21:19 -383.804634 1.602790 BFGS: 65 15:21:19 -382.098780 1.493709 BFGS: 66 15:21:19 -380.408082 1.387660 BFGS: 67 15:21:19 -378.732240 1.284574 BFGS: 68 15:21:19 -377.071117 1.184355 BFGS: 69 15:21:19 -375.424503 1.086922 BFGS: 70 15:21:19 -373.792207 0.992196 BFGS: 71 15:21:19 -372.174352 0.899845 BFGS: 72 15:21:19 -370.570154 0.810316 BFGS: 73 15:21:20 -368.979637 0.723283 BFGS: 74 15:21:20 -367.402773 0.638649 BFGS: 75 15:21:20 -365.839316 0.556357 BFGS: 76 15:21:20 -364.289107 0.476342 BFGS: 77 15:21:20 -362.751981 0.398536 BFGS: 78 15:21:20 -361.227790 0.322877 BFGS: 79 15:21:20 -359.716337 0.249311 BFGS: 80 15:21:20 -358.217471 0.177776 BFGS: 81 15:21:20 -356.731066 0.108212 BFGS: 82 15:21:20 -355.257379 0.335360 BFGS: 83 15:21:20 -356.370320 0.091534 BFGS: 84 15:21:20 -356.131011 0.080514 BFGS: 85 15:21:20 -354.662260 0.360780 BFGS: 86 15:21:20 -355.862485 0.309293 BFGS: 87 15:21:20 -357.341220 0.136597 BFGS: 88 15:21:20 -356.886769 0.115433 BFGS: 89 15:21:20 -355.411788 0.328730 BFGS: 90 15:21:20 -356.502147 0.097619 BFGS: 91 15:21:20 -356.251801 0.086073 BFGS: 92 15:21:20 -354.782073 0.355682 BFGS: 93 15:21:20 -355.964384 0.072866 BFGS: 94 15:21:20 -355.763161 0.313585 BFGS: 95 15:21:20 -355.926343 0.071122 BFGS: 96 15:21:20 -355.896090 0.069734 BFGS: 97 15:21:20 -354.429283 0.370672 BFGS: 98 15:21:20 -355.663386 0.317892 BFGS: 99 15:21:20 -357.140471 0.127233 BFGS: 100 15:21:20 -356.716885 0.107555 BFGS: 101 15:21:20 -355.243317 0.335964 BFGS: 102 15:21:20 -356.358315 0.090980 BFGS: 103 15:21:20 -356.120041 0.080009 BFGS: 104 15:21:20 -354.651382 0.361243 BFGS: 105 15:21:20 -355.853193 0.309696 BFGS: 106 15:21:20 -357.331844 0.136160 BFGS: 107 15:21:20 -356.878838 0.115064 BFGS: 108 15:21:20 -355.403922 0.329068 BFGS: 109 15:21:20 -356.495433 0.097309 BFGS: 110 15:21:20 -356.245634 0.085789 BFGS: 111 15:21:20 -354.775955 0.355943 BFGS: 112 15:21:20 -355.959158 0.072627 BFGS: 113 15:21:20 -355.758456 0.313788 BFGS: 114 15:21:20 -355.921338 0.070892 BFGS: 115 15:21:20 -355.891236 0.069511 BFGS: 116 15:21:20 -354.424469 0.370877 BFGS: 117 15:21:20 -355.659272 0.318069 BFGS: 118 15:21:20 -357.136325 0.127040 BFGS: 119 15:21:20 -356.714187 0.379385 BFGS: 120 15:21:20 -356.079413 0.078141 BFGS: 121 15:21:20 -355.915309 0.070615 BFGS: 122 15:21:20 -354.447900 0.004010 BFGS: 123 15:21:20 -354.360403 0.373594 BFGS: 124 15:21:20 -354.447414 0.369904 BFGS: 125 15:21:20 -355.914367 0.070572 BFGS: 126 15:21:20 -355.678878 0.317223 BFGS: 127 15:21:20 -355.871853 0.308887 BFGS: 128 15:21:20 -357.350673 0.137038 BFGS: 129 15:21:20 -356.894762 0.115805 BFGS: 130 15:21:20 -355.419718 0.328388 BFGS: 131 15:21:20 -356.508915 0.097932 BFGS: 132 15:21:20 -356.258017 0.086359 BFGS: 133 15:21:20 -354.788240 0.355420 BFGS: 134 15:21:20 -355.969650 0.073108 BFGS: 135 15:21:20 -355.767905 0.313380 BFGS: 136 15:21:20 -355.931389 0.071353 BFGS: 137 15:21:20 -355.900981 0.069958 BFGS: 138 15:21:20 -354.434136 0.370467 BFGS: 139 15:21:20 -355.667532 0.317713 BFGS: 140 15:21:20 -357.144651 0.127428 BFGS: 141 15:21:20 -356.720423 0.107719 BFGS: 142 15:21:20 -355.246825 0.335813 BFGS: 143 15:21:20 -356.361312 0.091118 BFGS: 144 15:21:20 -356.122777 0.080135 BFGS: 145 15:21:20 -354.654096 0.361128 BFGS: 146 15:21:20 -355.855511 0.309595 BFGS: 147 15:21:20 -357.334182 0.136269 BFGS: 148 15:21:20 -356.880817 0.115156 BFGS: 149 15:21:20 -355.405884 0.328983 BFGS: 150 15:21:20 -356.497108 0.097386 BFGS: 151 15:21:20 -356.247171 0.085860 BFGS: 152 15:21:20 -354.777481 0.355878 BFGS: 153 15:21:20 -355.960460 0.072687 BFGS: 154 15:21:20 -355.759196 0.063466 BFGS: 155 15:21:20 -354.380408 0.372746 BFGS: 156 15:21:20 -355.558305 0.322426 BFGS: 157 15:21:20 -357.034489 0.122301 BFGS: 158 15:21:20 -356.627196 0.103400 BFGS: 159 15:21:20 -355.154363 0.339777 BFGS: 160 15:21:20 -356.282362 0.087480 BFGS: 161 15:21:20 -356.050741 0.076825 BFGS: 162 15:21:20 -354.582679 0.364169 BFGS: 163 15:21:20 -355.794469 0.312234 BFGS: 164 15:21:20 -357.272620 0.133398 BFGS: 165 15:21:20 -356.828738 0.112738 BFGS: 166 15:21:20 -355.354233 0.331204 BFGS: 167 15:21:20 -356.453020 0.095349 BFGS: 168 15:21:20 -356.206707 0.083998 BFGS: 169 15:21:20 -354.737343 0.357585 BFGS: 170 15:21:20 -355.926179 0.071114 BFGS: 171 15:21:20 -355.728778 0.315069 BFGS: 172 15:21:20 -355.889739 0.069442 BFGS: 173 15:21:20 -355.861024 0.309356 BFGS: 174 15:21:20 -355.884827 0.308324 BFGS: 175 15:21:20 -357.363758 0.137650 BFGS: 176 15:21:20 -356.905829 0.116319 BFGS: 177 15:21:20 -355.430696 0.327916 BFGS: 178 15:21:20 -356.518284 0.098365 BFGS: 179 15:21:20 -356.266628 0.086756 BFGS: 180 15:21:20 -354.796782 0.355056 BFGS: 181 15:21:20 -355.976946 0.073443 BFGS: 182 15:21:20 -355.774478 0.313096 BFGS: 183 15:21:20 -355.938376 0.071674 BFGS: 184 15:21:20 -355.907756 0.070269 BFGS: 185 15:21:20 -354.440856 0.370182 BFGS: 186 15:21:20 -355.673274 0.317465 BFGS: 187 15:21:20 -357.150439 0.127698 BFGS: 188 15:21:20 -356.725322 0.107946 BFGS: 189 15:21:21 -355.251684 0.335605 BFGS: 190 15:21:21 -356.365458 0.091310 BFGS: 191 15:21:21 -356.126568 0.080310 BFGS: 192 15:21:21 -354.657854 0.360968 BFGS: 193 15:21:21 -355.858721 0.309456 BFGS: 194 15:21:21 -357.337423 0.136420 BFGS: 195 15:21:21 -356.883558 0.115283 BFGS: 196 15:21:21 -355.408602 0.328866 BFGS: 197 15:21:21 -356.499429 0.097493 BFGS: 198 15:21:21 -356.249303 0.085958 BFGS: 199 15:21:21 -354.779596 0.355788 BFGS: 200 15:21:21 -355.962266 0.072769 BFGS: 201 15:21:21 -355.761255 0.313667 BFGS: 202 15:21:21 -355.924317 0.071028 BFGS: 203 15:21:21 -355.894124 0.069643 BFGS: 204 15:21:21 -354.427334 0.370755 BFGS: 205 15:21:21 -355.661720 0.317964 BFGS: 206 15:21:21 -357.138793 0.127155 BFGS: 207 15:21:21 -356.715463 0.107489 BFGS: 208 15:21:21 -355.241908 0.336024 BFGS: 209 15:21:21 -356.357112 0.090925 BFGS: 210 15:21:21 -356.118941 0.079959 BFGS: 211 15:21:21 -354.650291 0.361289 BFGS: 212 15:21:21 -355.852262 0.309736 BFGS: 213 15:21:21 -357.330903 0.136116 BFGS: 214 15:21:21 -356.878045 0.115027 BFGS: 215 15:21:21 -355.403134 0.329102 BFGS: 216 15:21:21 -356.494762 0.097277 BFGS: 217 15:21:21 -356.245016 0.085760 BFGS: 218 15:21:21 -354.775343 0.355969 BFGS: 219 15:21:21 -355.958635 0.072603 BFGS: 220 15:21:21 -355.757984 0.313808 BFGS: 221 15:21:21 -355.920837 0.070869 BFGS: 222 15:21:21 -355.890750 0.069489 BFGS: 223 15:21:21 -354.423987 0.370897 BFGS: 224 15:21:21 -355.658861 0.318087 BFGS: 225 15:21:21 -357.135910 0.127020 BFGS: 226 15:21:21 -356.713024 0.107376 BFGS: 227 15:21:21 -355.239488 0.336128 BFGS: 228 15:21:21 -356.355048 0.090829 BFGS: 229 15:21:21 -356.117054 0.079872 BFGS: 230 15:21:21 -354.648421 0.361369 BFGS: 231 15:21:21 -355.850663 0.309805 BFGS: 232 15:21:21 -357.329292 0.136041 BFGS: 233 15:21:21 -356.876681 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0.360638 BFGS: 9793 15:22:42 -355.865327 0.309170 BFGS: 9794 15:22:42 -357.344087 0.136731 BFGS: 9795 15:22:42 -356.889193 0.115545 BFGS: 9796 15:22:42 -355.414193 0.328626 BFGS: 9797 15:22:42 -356.504199 0.097714 BFGS: 9798 15:22:42 -356.253686 0.086160 BFGS: 9799 15:22:42 -354.783944 0.355603 BFGS: 9800 15:22:42 -355.965981 0.072940 BFGS: 9801 15:22:42 -355.764601 0.313523 BFGS: 9802 15:22:42 -355.927874 0.071192 BFGS: 9803 15:22:42 -355.897573 0.069802 BFGS: 9804 15:22:42 -354.430756 0.370610 BFGS: 9805 15:22:42 -355.664643 0.317838 BFGS: 9806 15:22:42 -357.141738 0.127293 BFGS: 9807 15:22:42 -356.717957 0.107604 BFGS: 9808 15:22:42 -355.244381 0.335918 BFGS: 9809 15:22:42 -356.359225 0.091022 BFGS: 9810 15:22:42 -356.120870 0.080048 BFGS: 9811 15:22:42 -354.652205 0.361208 BFGS: 9812 15:22:42 -355.853895 0.309665 BFGS: 9813 15:22:43 -357.332554 0.136193 BFGS: 9814 15:22:43 -356.879440 0.115092 BFGS: 9815 15:22:43 -355.404518 0.329042 BFGS: 9816 15:22:43 -356.495943 0.097332 BFGS: 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-355.890126 0.069460 BFGS: 9842 15:22:43 -354.423368 0.370923 BFGS: 9843 15:22:43 -355.658332 0.318110 BFGS: 9844 15:22:43 -357.135376 0.126995 BFGS: 9845 15:22:43 -356.712572 0.107355 BFGS: 9846 15:22:43 -355.239041 0.336147 BFGS: 9847 15:22:43 -356.354664 0.090812 BFGS: 9848 15:22:43 -356.116705 0.079856 BFGS: 9849 15:22:43 -354.648074 0.361384 BFGS: 9850 15:22:43 -355.850368 0.309818 BFGS: 9851 15:22:43 -357.328993 0.136027 BFGS: 9852 15:22:43 -356.876429 0.114952 BFGS: 9853 15:22:43 -355.401531 0.329170 BFGS: 9854 15:22:43 -356.493394 0.097214 BFGS: 9855 15:22:43 -356.243759 0.085703 BFGS: 9856 15:22:43 -354.774096 0.356022 BFGS: 9857 15:22:43 -355.957570 0.072554 BFGS: 9858 15:22:43 -355.756593 0.063347 BFGS: 9859 15:22:43 -354.380284 0.372751 BFGS: 9860 15:22:43 -355.556389 0.322508 BFGS: 9861 15:22:43 -357.032558 0.122211 BFGS: 9862 15:22:43 -356.625560 0.103325 BFGS: 9863 15:22:43 -355.152743 0.339846 BFGS: 9864 15:22:43 -356.280977 0.087417 BFGS: 9865 15:22:43 -356.049479 0.076767 BFGS: 9866 15:22:43 -354.581428 0.364222 BFGS: 9867 15:22:43 -355.793400 0.312280 BFGS: 9868 15:22:43 -357.271542 0.133348 BFGS: 9869 15:22:43 -356.827827 0.112695 BFGS: 9870 15:22:43 -355.353328 0.331242 BFGS: 9871 15:22:43 -356.452248 0.095313 BFGS: 9872 15:22:43 -356.205999 0.083965 BFGS: 9873 15:22:43 -354.736642 0.357615 BFGS: 9874 15:22:43 -355.925579 0.071087 BFGS: 9875 15:22:43 -355.728238 0.315092 BFGS: 9876 15:22:43 -355.889166 0.069416 BFGS: 9877 15:22:43 -355.860467 0.309380 BFGS: 9878 15:22:43 -355.884258 0.308349 BFGS: 9879 15:22:43 -357.363184 0.137623 BFGS: 9880 15:22:43 -356.905343 0.116297 BFGS: 9881 15:22:43 -355.430214 0.327937 BFGS: 9882 15:22:43 -356.517873 0.098346 BFGS: 9883 15:22:43 -356.266251 0.086738 BFGS: 9884 15:22:43 -354.796408 0.355072 BFGS: 9885 15:22:43 -355.976627 0.073428 BFGS: 9886 15:22:43 -355.774191 0.313109 BFGS: 9887 15:22:43 -355.938069 0.071660 BFGS: 9888 15:22:43 -355.907459 0.070255 BFGS: 9889 15:22:43 -354.440563 0.370194 BFGS: 9890 15:22:43 -355.673022 0.317476 BFGS: 9891 15:22:43 -357.150185 0.127687 BFGS: 9892 15:22:43 -356.725107 0.107936 BFGS: 9893 15:22:43 -355.251471 0.335614 BFGS: 9894 15:22:43 -356.366091 0.361979 BFGS: 9895 15:22:43 -355.786665 0.312571 BFGS: 9896 15:22:43 -356.054319 0.076990 BFGS: 9897 15:22:43 -356.001290 0.074559 BFGS: 9898 15:22:43 -354.533636 0.366249 BFGS: 9899 15:22:43 -355.752552 0.314043 BFGS: 9900 15:22:43 -357.230361 0.131428 BFGS: 9901 15:22:43 -356.793787 0.383374 BFGS: 9902 15:22:43 -356.129447 0.080442 BFGS: 9903 15:22:43 -355.953646 0.072374 BFGS: 9904 15:22:43 -354.486377 0.368252 BFGS: 9905 15:22:43 -355.712169 0.315786 BFGS: 9906 15:22:43 -357.189650 0.129528 BFGS: 9907 15:22:43 -356.758515 0.109483 BFGS: 9908 15:22:43 -355.284597 0.334193 BFGS: 9909 15:22:43 -356.393560 0.092606 BFGS: 9910 15:22:43 -356.152261 0.081492 BFGS: 9911 15:22:43 -354.683335 0.359883 BFGS: 9912 15:22:43 -355.880484 0.308513 BFGS: 9913 15:22:43 -357.359378 0.137445 BFGS: 9914 15:22:43 -356.902125 0.116147 BFGS: 9915 15:22:43 -355.427020 0.328074 BFGS: 9916 15:22:43 -356.515148 0.098220 BFGS: 9917 15:22:43 -356.263746 0.086623 BFGS: 9918 15:22:43 -354.793923 0.355178 BFGS: 9919 15:22:43 -355.974505 0.073330 BFGS: 9920 15:22:43 -355.772279 0.313192 BFGS: 9921 15:22:43 -355.936036 0.071567 BFGS: 9922 15:22:43 -355.905488 0.070165 BFGS: 9923 15:22:43 -354.438607 0.370277 BFGS: 9924 15:22:43 -355.671352 0.317548 BFGS: 9925 15:22:43 -357.148502 0.127608 BFGS: 9926 15:22:43 -356.723683 0.107870 BFGS: 9927 15:22:43 -355.250058 0.335675 BFGS: 9928 15:22:43 -356.364070 0.091246 BFGS: 9929 15:22:43 -356.125298 0.080251 BFGS: 9930 15:22:43 -354.656596 0.361021 BFGS: 9931 15:22:44 -355.857646 0.309503 BFGS: 9932 15:22:44 -357.336338 0.136370 BFGS: 9933 15:22:44 -356.882640 0.115240 BFGS: 9934 15:22:44 -355.407693 0.328906 BFGS: 9935 15:22:44 -356.498652 0.097457 BFGS: 9936 15:22:44 -356.248589 0.085925 BFGS: 9937 15:22:44 -354.778888 0.355818 BFGS: 9938 15:22:44 -355.961662 0.072742 BFGS: 9939 15:22:44 -355.760710 0.313691 BFGS: 9940 15:22:44 -355.923737 0.071002 BFGS: 9941 15:22:44 -355.893561 0.069618 BFGS: 9942 15:22:44 -354.426776 0.370779 BFGS: 9943 15:22:44 -355.661244 0.317984 BFGS: 9944 15:22:44 -357.138312 0.127132 BFGS: 9945 15:22:44 -356.715056 0.107470 BFGS: 9946 15:22:44 -355.241504 0.336042 BFGS: 9947 15:22:44 -356.356767 0.090909 BFGS: 9948 15:22:44 -356.118625 0.079944 BFGS: 9949 15:22:44 -354.649979 0.361303 BFGS: 9950 15:22:44 -355.851565 0.067690 BFGS: 9951 15:22:44 -355.661772 0.317962 BFGS: 9952 15:22:44 -355.818600 0.311193 BFGS: 9953 15:22:44 -357.296949 0.134532 BFGS: 9954 15:22:44 -356.850137 0.386201 BFGS: 9955 15:22:44 -356.164568 0.082058 BFGS: 9956 15:22:44 -355.980260 0.073595 BFGS: 9957 15:22:44 -354.512776 0.367133 BFGS: 9958 15:22:44 -355.734727 0.314812 BFGS: 9959 15:22:44 -357.212390 0.130590 BFGS: 9960 15:22:44 -356.777765 0.110375 BFGS: 9961 15:22:44 -355.303686 0.333374 BFGS: 9962 15:22:44 -356.409857 0.093358 BFGS: 9963 15:22:44 -356.167171 0.082178 BFGS: 9964 15:22:44 -354.698126 0.359254 BFGS: 9965 15:22:44 -355.892684 0.069577 BFGS: 9966 15:22:44 -355.698675 0.316368 BFGS: 9967 15:22:44 -355.858060 0.309485 BFGS: 9968 15:22:44 -357.336755 0.136389 BFGS: 9969 15:22:44 -356.882993 0.115257 BFGS: 9970 15:22:44 -355.408043 0.328891 BFGS: 9971 15:22:44 -356.498950 0.097471 BFGS: 9972 15:22:44 -356.248864 0.085937 BFGS: 9973 15:22:44 -354.779159 0.355806 BFGS: 9974 15:22:44 -355.961895 0.072752 BFGS: 9975 15:22:44 -355.760921 0.313682 BFGS: 9976 15:22:44 -355.923960 0.071012 BFGS: 9977 15:22:44 -355.893778 0.069628 BFGS: 9978 15:22:44 -354.426991 0.370770 BFGS: 9979 15:22:44 -355.661427 0.317976 BFGS: 9980 15:22:44 -357.138497 0.127141 BFGS: 9981 15:22:44 -356.715212 0.107478 BFGS: 9982 15:22:44 -355.241660 0.336035 BFGS: 9983 15:22:44 -356.356900 0.090915 BFGS: 9984 15:22:44 -356.118747 0.079950 BFGS: 9985 15:22:44 -354.650099 0.361298 BFGS: 9986 15:22:44 -355.852096 0.309743 BFGS: 9987 15:22:44 -357.330739 0.136108 BFGS: 9988 15:22:44 -356.877905 0.115020 BFGS: 9989 15:22:44 -355.402996 0.329108 BFGS: 9990 15:22:44 -356.494643 0.097272 BFGS: 9991 15:22:44 -356.244907 0.085755 BFGS: 9992 15:22:44 -354.775235 0.355973 BFGS: 9993 15:22:44 -355.958543 0.072598 BFGS: 9994 15:22:44 -355.757902 0.313812 BFGS: 9995 15:22:44 -355.920749 0.070865 BFGS: 9996 15:22:44 -355.890664 0.069485 BFGS: 9997 15:22:44 -354.423902 0.370901 BFGS: 9998 15:22:44 -355.658788 0.318090 BFGS: 9999 15:22:44 -357.135837 0.127017 BFGS: 10000 15:22:44 -356.712962 0.107373 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1012007710012474e-30 eV/Angstrom Maximum stress component: 0.002202175204784927 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 4.70926483e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.375626909989123, 5.241515056056271e-31, -1.2835224528051155e-31], [2.9493142677802947e-31, 8.375626909989123, 5.030606834097184e-17], [1.0080023144797104e-31, 5.0306068340971754e-17, 8.375626909989123]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10120077e-30 6.89137719e-62 -1.68753447e-62] [-1.10120077e-30 -6.89137719e-62 1.68753447e-62] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.20217520e-03 -2.20217520e-03 -2.20217520e-03 -3.56565707e-20 1.09816053e-35 8.90773577e-51] energy per atom = -44.58912021808162 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0