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 16:44:22 -652.763806 55.474023 BFGS: 1 16:44:22 -648.709311 53.924724 BFGS: 2 16:44:22 -644.704926 52.424363 BFGS: 3 16:44:22 -640.749630 50.971437 BFGS: 4 16:44:22 -636.842561 49.564026 BFGS: 5 16:44:22 -632.983201 48.200159 BFGS: 6 16:44:22 -629.170044 46.878868 BFGS: 7 16:44:22 -625.402836 45.597853 BFGS: 8 16:44:22 -621.680100 44.356572 BFGS: 9 16:44:22 -618.001690 43.152949 BFGS: 10 16:44:22 -614.366239 41.985985 BFGS: 11 16:44:22 -610.773399 40.854190 BFGS: 12 16:44:22 -607.222388 39.756342 BFGS: 13 16:44:22 -603.712282 38.691260 BFGS: 14 16:44:22 -600.242633 37.657773 BFGS: 15 16:44:22 -596.812574 36.654808 BFGS: 16 16:44:22 -593.421621 35.681288 BFGS: 17 16:44:22 -590.068690 31.668604 BFGS: 18 16:44:22 -586.753683 30.783856 BFGS: 19 16:44:22 -583.475743 32.927632 BFGS: 20 16:44:22 -580.234199 29.092536 BFGS: 21 16:44:22 -577.028560 28.284183 BFGS: 22 16:44:22 -573.858335 27.499341 BFGS: 23 16:44:22 -570.722492 26.737757 BFGS: 24 16:44:22 -567.620861 25.998258 BFGS: 25 16:44:22 -564.552571 25.280329 BFGS: 26 16:44:22 -561.517238 24.583145 BFGS: 27 16:44:22 -558.514551 23.905891 BFGS: 28 16:44:22 -555.543689 23.248166 BFGS: 29 16:44:22 -552.604245 22.609205 BFGS: 30 16:44:22 -549.695917 21.988375 BFGS: 31 16:44:22 -546.818063 24.011444 BFGS: 32 16:44:22 -543.969837 20.798883 BFGS: 33 16:44:22 -541.151223 20.229100 BFGS: 34 16:44:22 -538.362015 22.212664 BFGS: 35 16:44:22 -535.600995 19.136777 BFGS: 36 16:44:22 -532.868328 18.613266 BFGS: 37 16:44:22 -530.163424 18.104216 BFGS: 38 16:44:22 -527.486021 17.608960 BFGS: 39 16:44:22 -524.835610 19.733368 BFGS: 40 16:44:22 -522.211066 16.659230 BFGS: 41 16:44:22 -519.613042 16.203670 BFGS: 42 16:44:22 -517.040654 15.760466 BFGS: 43 16:44:22 -514.493593 15.329235 BFGS: 44 16:44:22 -511.971637 14.909593 BFGS: 45 16:44:22 -509.474399 14.500992 BFGS: 46 16:44:22 -507.001151 14.103547 BFGS: 47 16:44:22 -504.551893 13.716669 BFGS: 48 16:44:22 -502.126553 13.339688 BFGS: 49 16:44:22 -499.724023 12.973061 BFGS: 50 16:44:22 -497.344253 12.616102 BFGS: 51 16:44:22 -494.987123 12.268500 BFGS: 52 16:44:22 -492.652197 11.929993 BFGS: 53 16:44:22 -490.339294 11.600297 BFGS: 54 16:44:22 -488.047886 11.279180 BFGS: 55 16:44:22 -485.777891 10.966366 BFGS: 56 16:44:22 -483.528887 10.661627 BFGS: 57 16:44:22 -481.300626 10.364725 BFGS: 58 16:44:22 -479.092799 10.075438 BFGS: 59 16:44:22 -476.905211 9.793535 BFGS: 60 16:44:22 -474.737383 9.518831 BFGS: 61 16:44:22 -472.589220 9.251097 BFGS: 62 16:44:22 -470.460436 8.990140 BFGS: 63 16:44:22 -468.350773 8.735766 BFGS: 64 16:44:22 -466.259898 8.487801 BFGS: 65 16:44:22 -464.187607 8.246057 BFGS: 66 16:44:22 -462.133699 8.010356 BFGS: 67 16:44:22 -460.097836 7.780540 BFGS: 68 16:44:22 -458.079865 7.556436 BFGS: 69 16:44:22 -456.079507 7.337890 BFGS: 70 16:44:22 -454.096484 7.124759 BFGS: 71 16:44:22 -452.130765 6.916862 BFGS: 72 16:44:22 -450.181878 6.714096 BFGS: 73 16:44:22 -448.249782 6.516291 BFGS: 74 16:44:22 -446.334182 6.323328 BFGS: 75 16:44:22 -444.434883 6.135070 BFGS: 76 16:44:22 -442.551701 5.951388 BFGS: 77 16:44:22 -440.684340 5.772174 BFGS: 78 16:44:22 -438.832772 5.597281 BFGS: 79 16:44:22 -436.996908 5.426438 BFGS: 80 16:44:22 -435.176018 5.259905 BFGS: 81 16:44:22 -433.370284 5.097364 BFGS: 82 16:44:22 -431.579519 4.938709 BFGS: 83 16:44:22 -429.803446 4.783853 BFGS: 84 16:44:22 -428.041921 4.632689 BFGS: 85 16:44:22 -426.295311 4.484751 BFGS: 86 16:44:22 -424.562350 4.340710 BFGS: 87 16:44:22 -422.843448 4.200074 BFGS: 88 16:44:23 -421.138392 4.062761 BFGS: 89 16:44:23 -419.447024 3.928684 BFGS: 90 16:44:23 -417.769200 3.797756 BFGS: 91 16:44:23 -416.104953 3.669713 BFGS: 92 16:44:23 -414.453692 3.544865 BFGS: 93 16:44:23 -412.815522 3.422927 BFGS: 94 16:44:23 -411.190247 3.303832 BFGS: 95 16:44:23 -409.577682 3.187511 BFGS: 96 16:44:23 -407.977708 3.073893 BFGS: 97 16:44:23 -406.390202 2.962905 BFGS: 98 16:44:23 -404.815026 2.854481 BFGS: 99 16:44:23 -403.252046 2.748556 BFGS: 100 16:44:23 -401.701040 2.645077 BFGS: 101 16:44:23 -400.161924 2.543979 BFGS: 102 16:44:23 -398.634569 2.445201 BFGS: 103 16:44:23 -397.118395 2.081803 BFGS: 104 16:44:23 -395.614091 1.990042 BFGS: 105 16:44:23 -394.121189 1.900412 BFGS: 106 16:44:23 -392.639553 1.812860 BFGS: 107 16:44:23 -391.168939 1.727352 BFGS: 108 16:44:23 -389.709334 1.643823 BFGS: 109 16:44:23 -388.260588 1.562227 BFGS: 110 16:44:23 -386.822553 1.482523 BFGS: 111 16:44:23 -385.395182 1.404653 BFGS: 112 16:44:23 -383.978228 1.328591 BFGS: 113 16:44:23 -382.571726 1.254273 BFGS: 114 16:44:23 -381.175447 1.181673 BFGS: 115 16:44:23 -379.789345 1.110741 BFGS: 116 16:44:23 -378.413273 1.041441 BFGS: 117 16:44:23 -377.047151 0.973731 BFGS: 118 16:44:23 -375.690844 0.907576 BFGS: 119 16:44:23 -374.344288 0.842934 BFGS: 120 16:44:23 -373.007656 0.779555 BFGS: 121 16:44:23 -371.680202 0.717857 BFGS: 122 16:44:23 -370.362134 0.657574 BFGS: 123 16:44:23 -369.053389 0.598667 BFGS: 124 16:44:23 -367.753912 0.541099 BFGS: 125 16:44:23 -366.463475 0.484856 BFGS: 126 16:44:23 -365.182096 0.429891 BFGS: 127 16:44:23 -363.909676 0.376176 BFGS: 128 16:44:23 -362.646065 0.323690 BFGS: 129 16:44:23 -361.391978 0.511500 BFGS: 130 16:44:23 -360.144992 0.222277 BFGS: 131 16:44:23 -359.193073 0.184533 BFGS: 132 16:44:23 -357.961952 0.136413 BFGS: 133 16:44:23 -356.739248 0.089387 BFGS: 134 16:44:23 -355.525311 0.266576 BFGS: 135 16:44:23 -356.433526 0.077747 BFGS: 136 16:44:23 -356.227943 0.069948 BFGS: 137 16:44:23 -355.017478 0.284511 BFGS: 138 16:44:23 -355.988327 0.060884 BFGS: 139 16:44:23 -355.817186 0.256211 BFGS: 140 16:44:23 -355.955365 0.059640 BFGS: 141 16:44:23 -355.929178 0.058651 BFGS: 142 16:44:23 -354.720743 0.294930 BFGS: 143 16:44:23 -355.728516 0.259360 BFGS: 144 16:44:23 -356.943853 0.097205 BFGS: 145 16:44:23 -356.611607 0.084521 BFGS: 146 16:44:23 -355.398525 0.271065 BFGS: 147 16:44:23 -356.322412 0.073528 BFGS: 148 16:44:23 -356.124785 0.066040 BFGS: 149 16:44:23 -354.915012 0.288114 BFGS: 150 16:44:23 -355.899295 0.278861 BFGS: 151 16:44:23 -355.414308 0.270507 BFGS: 152 16:44:23 -355.652755 0.262053 BFGS: 153 16:44:23 -356.867589 0.094285 BFGS: 154 16:44:23 -356.545223 0.081994 BFGS: 155 16:44:23 -355.332603 0.273398 BFGS: 156 16:44:23 -356.264614 0.071337 BFGS: 157 16:44:23 -356.071271 0.064015 BFGS: 158 16:44:23 -354.861864 0.289983 BFGS: 159 16:44:23 -355.852312 0.254960 BFGS: 160 16:44:23 -357.068499 0.101973 BFGS: 161 16:44:23 -356.720057 0.088655 BFGS: 162 16:44:23 -355.506248 0.267251 BFGS: 163 16:44:23 -356.416818 0.077113 BFGS: 164 16:44:23 -356.212407 0.069360 BFGS: 165 16:44:23 -355.002049 0.285054 BFGS: 166 16:44:23 -355.974796 0.060373 BFGS: 167 16:44:23 -355.804771 0.256652 BFGS: 168 16:44:23 -355.942317 0.059148 BFGS: 169 16:44:23 -355.916465 0.058171 BFGS: 170 16:44:23 -354.707667 0.012928 BFGS: 171 16:44:23 -354.364227 0.307393 BFGS: 172 16:44:23 -354.694221 0.295859 BFGS: 173 16:44:23 -355.902480 0.057643 BFGS: 174 16:44:23 -355.705251 0.260187 BFGS: 175 16:44:23 -355.867060 0.254433 BFGS: 176 16:44:23 -357.083361 0.102541 BFGS: 177 16:44:23 -356.732984 0.089149 BFGS: 178 16:44:23 -355.519091 0.266797 BFGS: 179 16:44:23 -356.428073 0.077540 BFGS: 180 16:44:23 -356.222872 0.069756 BFGS: 181 16:44:23 -355.012442 0.284688 BFGS: 182 16:44:23 -355.983911 0.060717 BFGS: 183 16:44:23 -355.813133 0.256355 BFGS: 184 16:44:23 -355.951105 0.059479 BFGS: 185 16:44:23 -355.925029 0.058495 BFGS: 186 16:44:23 -354.716621 0.295074 BFGS: 187 16:44:23 -355.724901 0.259489 BFGS: 188 16:44:23 -356.940214 0.097065 BFGS: 189 16:44:23 -356.608439 0.084400 BFGS: 190 16:44:23 -355.395379 0.271177 BFGS: 191 16:44:23 -356.319654 0.073424 BFGS: 192 16:44:23 -356.122229 0.065943 BFGS: 193 16:44:23 -354.912474 0.288204 BFGS: 194 16:44:23 -355.896253 0.057408 BFGS: 195 16:44:23 -355.732816 0.259207 BFGS: 196 16:44:23 -355.866971 0.254436 BFGS: 197 16:44:23 -357.083271 0.102538 BFGS: 198 16:44:24 -356.732906 0.089146 BFGS: 199 16:44:24 -355.519014 0.266800 BFGS: 200 16:44:24 -356.428004 0.077538 BFGS: 201 16:44:24 -356.222808 0.069754 BFGS: 202 16:44:24 -355.012379 0.284691 BFGS: 203 16:44:24 -355.983855 0.060715 BFGS: 204 16:44:24 -355.813082 0.256357 BFGS: 205 16:44:24 -355.951051 0.059477 BFGS: 206 16:44:24 -355.924977 0.058493 BFGS: 207 16:44:24 -354.716569 0.295076 BFGS: 208 16:44:24 -355.724855 0.259490 BFGS: 209 16:44:24 -356.940167 0.097064 BFGS: 210 16:44:24 -356.608400 0.084398 BFGS: 211 16:44:24 -355.395339 0.271178 BFGS: 212 16:44:24 -356.319619 0.073422 BFGS: 213 16:44:24 -356.122197 0.065942 BFGS: 214 16:44:24 -354.912442 0.288205 BFGS: 215 16:44:24 -355.896225 0.057407 BFGS: 216 16:44:24 -355.732791 0.259208 BFGS: 217 16:44:24 -355.866944 0.254437 BFGS: 218 16:44:24 -357.083245 0.102536 BFGS: 219 16:44:24 -356.732884 0.089145 BFGS: 220 16:44:24 -355.518991 0.266800 BFGS: 221 16:44:24 -356.427985 0.077537 BFGS: 222 16:44:24 -356.222790 0.069753 BFGS: 223 16:44:24 -355.012360 0.284691 BFGS: 224 16:44:24 -355.983838 0.060715 BFGS: 225 16:44:24 -355.813066 0.256357 BFGS: 226 16:44:24 -355.951036 0.059477 BFGS: 227 16:44:24 -355.924962 0.058492 BFGS: 228 16:44:24 -354.716554 0.295077 BFGS: 229 16:44:24 -355.724841 0.259491 BFGS: 230 16:44:24 -356.940964 0.321665 BFGS: 231 16:44:24 -356.266232 0.071399 BFGS: 232 16:44:24 -356.074447 0.064135 BFGS: 233 16:44:24 -354.865018 0.289872 BFGS: 234 16:44:24 -355.855077 0.254861 BFGS: 235 16:44:24 -357.071285 0.102079 BFGS: 236 16:44:24 -356.722481 0.088748 BFGS: 237 16:44:24 -355.508657 0.267166 BFGS: 238 16:44:24 -356.418929 0.077193 BFGS: 239 16:44:24 -356.214370 0.069434 BFGS: 240 16:44:24 -355.003998 0.284985 BFGS: 241 16:44:24 -355.976505 0.060438 BFGS: 242 16:44:24 -355.806339 0.256596 BFGS: 243 16:44:24 -355.943965 0.059210 BFGS: 244 16:44:24 -355.918072 0.058232 BFGS: 245 16:44:24 -354.709709 0.295316 BFGS: 246 16:44:24 -355.718838 0.259704 BFGS: 247 16:44:24 -356.934111 0.096832 BFGS: 248 16:44:24 -356.603130 0.084198 BFGS: 249 16:44:24 -355.390104 0.271363 BFGS: 250 16:44:24 -356.315030 0.073248 BFGS: 251 16:44:24 -356.117944 0.065781 BFGS: 252 16:44:24 -354.908219 0.288353 BFGS: 253 16:44:24 -355.892521 0.057267 BFGS: 254 16:44:24 -355.729403 0.259329 BFGS: 255 16:44:24 -355.863369 0.254565 BFGS: 256 16:44:24 -357.079641 0.102399 BFGS: 257 16:44:24 -356.729750 0.089025 BFGS: 258 16:44:24 -355.515878 0.266911 BFGS: 259 16:44:24 -356.425257 0.077433 BFGS: 260 16:44:24 -356.220254 0.069657 BFGS: 261 16:44:24 -355.009842 0.284780 BFGS: 262 16:44:24 -355.981630 0.060631 BFGS: 263 16:44:24 -355.811041 0.256429 BFGS: 264 16:44:24 -355.948906 0.059396 BFGS: 265 16:44:24 -355.922887 0.058414 BFGS: 266 16:44:24 -354.714492 0.295149 BFGS: 267 16:44:24 -355.723033 0.259555 BFGS: 268 16:44:24 -356.938334 0.096993 BFGS: 269 16:44:24 -356.606805 0.084338 BFGS: 270 16:44:24 -355.393753 0.271234 BFGS: 271 16:44:24 -356.318230 0.073369 BFGS: 272 16:44:24 -356.120910 0.065893 BFGS: 273 16:44:24 -354.911164 0.288250 BFGS: 274 16:44:24 -355.895103 0.057365 BFGS: 275 16:44:24 -355.731766 0.259245 BFGS: 276 16:44:24 -355.865862 0.254476 BFGS: 277 16:44:24 -357.082154 0.102495 BFGS: 278 16:44:24 -356.731935 0.089108 BFGS: 279 16:44:24 -355.518048 0.266834 BFGS: 280 16:44:24 -356.427159 0.077505 BFGS: 281 16:44:24 -356.222022 0.069724 BFGS: 282 16:44:24 -355.011598 0.284718 BFGS: 283 16:44:24 -355.983170 0.060690 BFGS: 284 16:44:24 -355.812023 0.054229 BFGS: 285 16:44:24 -354.604376 0.299008 BFGS: 286 16:44:24 -355.626442 0.262989 BFGS: 287 16:44:24 -356.841093 0.093272 BFGS: 288 16:44:24 -356.522162 0.081117 BFGS: 289 16:44:24 -355.309696 0.274207 BFGS: 290 16:44:24 -356.244536 0.070576 BFGS: 291 16:44:24 -356.052695 0.063313 BFGS: 292 16:44:24 -354.843422 0.290631 BFGS: 293 16:44:24 -355.836141 0.255537 BFGS: 294 16:44:24 -357.052202 0.101350 BFGS: 295 16:44:24 -356.706693 0.311984 BFGS: 296 16:44:24 -356.194170 0.068668 BFGS: 297 16:44:24 -356.050029 0.063213 BFGS: 298 16:44:24 -354.840775 0.290724 BFGS: 299 16:44:24 -355.833821 0.255620 BFGS: 300 16:44:24 -357.049863 0.101260 BFGS: 301 16:44:24 -356.703846 0.088037 BFGS: 302 16:44:24 -355.490147 0.267821 BFGS: 303 16:44:24 -356.402708 0.076577 BFGS: 304 16:44:24 -356.199294 0.068863 BFGS: 305 16:44:24 -354.989025 0.285512 BFGS: 306 16:44:24 -355.963373 0.059942 BFGS: 307 16:44:24 -355.794296 0.257024 BFGS: 308 16:44:24 -355.931302 0.058732 BFGS: 309 16:44:25 -355.905732 0.057766 BFGS: 310 16:44:25 -354.697450 0.295746 BFGS: 311 16:44:25 -355.708084 0.260086 BFGS: 312 16:44:25 -356.923287 0.096417 BFGS: 313 16:44:25 -356.593712 0.083838 BFGS: 314 16:44:25 -355.380746 0.271694 BFGS: 315 16:44:25 -356.306827 0.072938 BFGS: 316 16:44:25 -356.110347 0.065493 BFGS: 317 16:44:25 -354.900673 0.288619 BFGS: 318 16:44:25 -355.886337 0.253745 BFGS: 319 16:44:25 -357.102782 0.103284 BFGS: 320 16:44:25 -356.749883 0.089793 BFGS: 321 16:44:25 -355.535870 0.266202 BFGS: 322 16:44:25 -356.442783 0.078099 BFGS: 323 16:44:25 -356.236553 0.070274 BFGS: 324 16:44:25 -355.025589 0.024754 BFGS: 325 16:44:25 -354.370946 0.307159 BFGS: 326 16:44:25 -354.977087 0.285932 BFGS: 327 16:44:25 -356.187279 0.068407 BFGS: 328 16:44:25 -355.952907 0.059547 BFGS: 329 16:44:25 -354.744315 0.294104 BFGS: 330 16:44:25 -355.749192 0.258626 BFGS: 331 16:44:25 -356.964667 0.098001 BFGS: 332 16:44:25 -356.629718 0.085211 BFGS: 333 16:44:25 -355.416515 0.270429 BFGS: 334 16:44:25 -356.338183 0.074126 BFGS: 335 16:44:25 -356.139405 0.066593 BFGS: 336 16:44:25 -354.929530 0.287604 BFGS: 337 16:44:25 -355.911208 0.057973 BFGS: 338 16:44:25 -355.746504 0.258721 BFGS: 339 16:44:25 -355.881408 0.253921 BFGS: 340 16:44:25 -357.097821 0.103094 BFGS: 341 16:44:25 -356.745563 0.089628 BFGS: 342 16:44:25 -355.531582 0.266354 BFGS: 343 16:44:25 -356.439023 0.077956 BFGS: 344 16:44:25 -356.233056 0.070141 BFGS: 345 16:44:25 -355.022557 0.284333 BFGS: 346 16:44:25 -355.992782 0.061052 BFGS: 347 16:44:25 -355.821273 0.256066 BFGS: 348 16:44:25 -355.959658 0.059802 BFGS: 349 16:44:25 -355.933363 0.058809 BFGS: 350 16:44:25 -354.724899 0.294784 BFGS: 351 16:44:25 -355.732162 0.259231 BFGS: 352 16:44:25 -356.947524 0.097345 BFGS: 353 16:44:25 -356.614800 0.084643 BFGS: 354 16:44:25 -355.401697 0.270953 BFGS: 355 16:44:25 -356.325194 0.073633 BFGS: 356 16:44:25 -356.127362 0.066138 BFGS: 357 16:44:25 -354.917571 0.288024 BFGS: 358 16:44:25 -355.900722 0.057577 BFGS: 359 16:44:25 -355.736908 0.259062 BFGS: 360 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0.070034 BFGS: 9916 16:45:49 -355.019734 0.284432 BFGS: 9917 16:45:49 -355.990306 0.060959 BFGS: 9918 16:45:49 -355.819001 0.256147 BFGS: 9919 16:45:49 -355.957272 0.059712 BFGS: 9920 16:45:49 -355.931039 0.058721 BFGS: 9921 16:45:49 -354.722591 0.294865 BFGS: 9922 16:45:49 -355.730136 0.259303 BFGS: 9923 16:45:49 -356.945485 0.097267 BFGS: 9924 16:45:49 -356.613026 0.084575 BFGS: 9925 16:45:49 -355.399498 0.038731 BFGS: 9926 16:45:49 -354.381141 0.306803 BFGS: 9927 16:45:49 -355.285449 0.275063 BFGS: 9928 16:45:49 -356.497753 0.080188 BFGS: 9929 16:45:49 -356.223282 0.069771 BFGS: 9930 16:45:49 -355.012848 0.284674 BFGS: 9931 16:45:49 -355.984267 0.060731 BFGS: 9932 16:45:49 -355.813460 0.256344 BFGS: 9933 16:45:49 -355.951450 0.059492 BFGS: 9934 16:45:49 -355.925365 0.058507 BFGS: 9935 16:45:49 -354.716954 0.295063 BFGS: 9936 16:45:49 -355.725193 0.259479 BFGS: 9937 16:45:49 -356.940507 0.097077 BFGS: 9938 16:45:49 -356.608695 0.084410 BFGS: 9939 16:45:49 -355.395632 0.271168 BFGS: 9940 16:45:49 -356.319876 0.073432 BFGS: 9941 16:45:49 -356.122436 0.065951 BFGS: 9942 16:45:49 -354.912678 0.288196 BFGS: 9943 16:45:49 -355.896432 0.057415 BFGS: 9944 16:45:49 -355.732982 0.259202 BFGS: 9945 16:45:49 -355.867145 0.254430 BFGS: 9946 16:45:49 -357.083447 0.102544 BFGS: 9947 16:45:49 -356.733060 0.089151 BFGS: 9948 16:45:49 -355.519165 0.266794 BFGS: 9949 16:45:49 -356.428138 0.077543 BFGS: 9950 16:45:49 -356.222933 0.069758 BFGS: 9951 16:45:49 -355.012503 0.284686 BFGS: 9952 16:45:49 -355.983963 0.060720 BFGS: 9953 16:45:49 -355.813182 0.256353 BFGS: 9954 16:45:49 -355.951157 0.059481 BFGS: 9955 16:45:49 -355.925079 0.058497 BFGS: 9956 16:45:49 -354.716671 0.295073 BFGS: 9957 16:45:49 -355.724943 0.259487 BFGS: 9958 16:45:49 -356.940257 0.097067 BFGS: 9959 16:45:49 -356.608478 0.084401 BFGS: 9960 16:45:49 -355.395417 0.271175 BFGS: 9961 16:45:49 -356.319688 0.073425 BFGS: 9962 16:45:49 -356.122261 0.065944 BFGS: 9963 16:45:49 -354.912505 0.288203 BFGS: 9964 16:45:49 -355.896280 0.057409 BFGS: 9965 16:45:49 -355.732842 0.259207 BFGS: 9966 16:45:49 -355.866998 0.254436 BFGS: 9967 16:45:49 -357.083299 0.102538 BFGS: 9968 16:45:49 -356.732931 0.089146 BFGS: 9969 16:45:49 -355.519037 0.266799 BFGS: 9970 16:45:49 -356.428026 0.077538 BFGS: 9971 16:45:49 -356.222828 0.069754 BFGS: 9972 16:45:49 -355.012399 0.284690 BFGS: 9973 16:45:49 -355.983872 0.060716 BFGS: 9974 16:45:49 -355.813098 0.256356 BFGS: 9975 16:45:49 -355.951068 0.059478 BFGS: 9976 16:45:49 -355.924995 0.058493 BFGS: 9977 16:45:49 -354.716585 0.295075 BFGS: 9978 16:45:49 -355.724869 0.259490 BFGS: 9979 16:45:49 -356.940183 0.097064 BFGS: 9980 16:45:49 -356.608413 0.084399 BFGS: 9981 16:45:49 -355.395352 0.271178 BFGS: 9982 16:45:49 -356.319630 0.073423 BFGS: 9983 16:45:49 -356.122207 0.065943 BFGS: 9984 16:45:49 -354.912452 0.288204 BFGS: 9985 16:45:49 -355.896233 0.057407 BFGS: 9986 16:45:49 -355.732799 0.259208 BFGS: 9987 16:45:49 -355.866953 0.254437 BFGS: 9988 16:45:49 -357.083253 0.102537 BFGS: 9989 16:45:49 -356.732891 0.089145 BFGS: 9990 16:45:49 -355.518997 0.266800 BFGS: 9991 16:45:49 -356.427991 0.077537 BFGS: 9992 16:45:49 -356.222796 0.069753 BFGS: 9993 16:45:49 -355.012367 0.284691 BFGS: 9994 16:45:49 -355.983844 0.060715 BFGS: 9995 16:45:50 -355.813072 0.256357 BFGS: 9996 16:45:50 -355.951041 0.059477 BFGS: 9997 16:45:50 -355.924967 0.058492 BFGS: 9998 16:45:50 -354.716559 0.295076 BFGS: 9999 16:45:50 -355.724846 0.259491 BFGS: 10000 16:45:50 -356.940158 0.097063 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2105498218436452e-29 eV/Angstrom Maximum stress component: 0.0024214937215612607 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 2.79790691e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.00966108e-33 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.370295681452399, -6.811532927141634e-31, -2.9674274420024563e-31], [-3.13136354983792e-31, 8.370295681452399, 1.041333438177871e-16], [2.4505583260781385e-31, 1.0413334381778637e-16, 8.370295681452399]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.21054982e-29 -9.85114539e-61 -4.29162708e-61] [-4.40199935e-30 3.58223469e-61 1.56059167e-61] [-3.29361371e-61 8.80399870e-30 1.09528965e-46] [ 4.11701714e-62 -1.10049984e-30 -1.36911206e-47] [ 3.22191610e-61 1.36911206e-46 1.10049984e-29] [-6.44383220e-62 -2.73822413e-47 -2.20099968e-30]] stress = [-2.42149372e-03 -2.42149372e-03 -2.42149372e-03 -3.36452873e-20 -7.33039907e-36 2.63440227e-50] energy per atom = -44.61751975191532 =============================================== ==== 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 16:45:51 -537.327087 23.655598 BFGS: 1 16:45:51 -533.989655 22.871623 BFGS: 2 16:45:51 -530.693410 22.113923 BFGS: 3 16:45:51 -527.437777 21.381243 BFGS: 4 16:45:51 -524.221603 20.673187 BFGS: 5 16:45:51 -521.044759 23.076988 BFGS: 6 16:45:51 -517.905623 19.326380 BFGS: 7 16:45:51 -514.804406 18.685922 BFGS: 8 16:45:51 -511.740091 18.066348 BFGS: 9 16:45:51 -508.712318 17.466624 BFGS: 10 16:45:51 -505.719823 16.886583 BFGS: 11 16:45:51 -502.762765 16.324745 BFGS: 12 16:45:51 -499.839606 15.781416 BFGS: 13 16:45:51 -496.950329 15.255408 BFGS: 14 16:45:51 -494.094239 14.746115 BFGS: 15 16:45:51 -491.270771 14.252938 BFGS: 16 16:45:51 -488.479420 13.775298 BFGS: 17 16:45:51 -485.719614 13.312647 BFGS: 18 16:45:51 -482.990802 12.864463 BFGS: 19 16:45:51 -480.292550 12.430224 BFGS: 20 16:45:52 -477.624209 12.009464 BFGS: 21 16:45:52 -474.985364 11.601704 BFGS: 22 16:45:52 -472.375596 11.206483 BFGS: 23 16:45:52 -469.794257 10.823398 BFGS: 24 16:45:52 -467.240984 10.452017 BFGS: 25 16:45:52 -464.715359 10.091932 BFGS: 26 16:45:52 -462.216862 9.742774 BFGS: 27 16:45:52 -459.745111 9.404167 BFGS: 28 16:45:52 -457.299630 9.075764 BFGS: 29 16:45:52 -454.880038 8.757212 BFGS: 30 16:45:52 -452.485960 8.448182 BFGS: 31 16:45:52 -450.116911 8.148371 BFGS: 32 16:45:52 -447.772530 7.857467 BFGS: 33 16:45:52 -445.452477 7.575172 BFGS: 34 16:45:52 -443.156333 7.301212 BFGS: 35 16:45:52 -440.883748 7.035307 BFGS: 36 16:45:52 -438.634332 6.777208 BFGS: 37 16:45:52 -436.407967 6.526449 BFGS: 38 16:45:52 -434.203895 6.283212 BFGS: 39 16:45:52 -432.021942 6.047048 BFGS: 40 16:45:52 -429.861807 5.817727 BFGS: 41 16:45:52 -427.723701 5.594553 BFGS: 42 16:45:52 -425.606181 5.378318 BFGS: 43 16:45:52 -423.509555 5.168286 BFGS: 44 16:45:52 -421.433495 4.964266 BFGS: 45 16:45:52 -419.377689 4.766072 BFGS: 46 16:45:52 -417.342067 4.573279 BFGS: 47 16:45:52 -415.325848 4.386228 BFGS: 48 16:45:52 -413.329032 4.204473 BFGS: 49 16:45:52 -411.351325 4.027854 BFGS: 50 16:45:52 -409.392453 3.856214 BFGS: 51 16:45:52 -407.452159 3.689401 BFGS: 52 16:45:52 -405.530179 3.527267 BFGS: 53 16:45:52 -403.626275 3.369668 BFGS: 54 16:45:52 -401.740146 3.216476 BFGS: 55 16:45:52 -399.871544 3.067556 BFGS: 56 16:45:52 -398.019790 2.596715 BFGS: 57 16:45:52 -396.185570 2.459714 BFGS: 58 16:45:52 -394.368206 2.326575 BFGS: 59 16:45:52 -392.567402 2.197195 BFGS: 60 16:45:52 -390.782950 2.071460 BFGS: 61 16:45:52 -389.014707 1.949246 BFGS: 62 16:45:52 -387.262358 1.830468 BFGS: 63 16:45:52 -385.525723 1.715018 BFGS: 64 16:45:52 -383.804634 1.602790 BFGS: 65 16:45:52 -382.098780 1.493709 BFGS: 66 16:45:52 -380.408082 1.387660 BFGS: 67 16:45:52 -378.732240 1.284574 BFGS: 68 16:45:52 -377.071117 1.184355 BFGS: 69 16:45:52 -375.424503 1.086922 BFGS: 70 16:45:52 -373.792207 0.992196 BFGS: 71 16:45:52 -372.174352 0.899845 BFGS: 72 16:45:52 -370.570154 0.810316 BFGS: 73 16:45:52 -368.979637 0.723283 BFGS: 74 16:45:52 -367.402773 0.638649 BFGS: 75 16:45:52 -365.839316 0.556357 BFGS: 76 16:45:52 -364.289107 0.476342 BFGS: 77 16:45:52 -362.751981 0.398536 BFGS: 78 16:45:52 -361.227790 0.322877 BFGS: 79 16:45:52 -359.716337 0.249311 BFGS: 80 16:45:52 -358.217471 0.177776 BFGS: 81 16:45:52 -356.731066 0.108212 BFGS: 82 16:45:52 -355.257379 0.335360 BFGS: 83 16:45:52 -356.370320 0.091534 BFGS: 84 16:45:52 -356.131011 0.080514 BFGS: 85 16:45:52 -354.662260 0.360780 BFGS: 86 16:45:52 -355.862485 0.309293 BFGS: 87 16:45:52 -357.341220 0.136597 BFGS: 88 16:45:52 -356.886769 0.115433 BFGS: 89 16:45:52 -355.411788 0.328730 BFGS: 90 16:45:52 -356.502147 0.097619 BFGS: 91 16:45:52 -356.251801 0.086073 BFGS: 92 16:45:52 -354.782073 0.355682 BFGS: 93 16:45:52 -355.964384 0.072866 BFGS: 94 16:45:52 -355.763161 0.313585 BFGS: 95 16:45:52 -355.926343 0.071122 BFGS: 96 16:45:52 -355.896090 0.069734 BFGS: 97 16:45:52 -354.429283 0.370672 BFGS: 98 16:45:52 -355.663386 0.317892 BFGS: 99 16:45:52 -357.140471 0.127233 BFGS: 100 16:45:52 -356.716885 0.107555 BFGS: 101 16:45:52 -355.243317 0.335964 BFGS: 102 16:45:52 -356.358315 0.090980 BFGS: 103 16:45:52 -356.120041 0.080009 BFGS: 104 16:45:52 -354.651382 0.361243 BFGS: 105 16:45:52 -355.853193 0.309696 BFGS: 106 16:45:52 -357.331844 0.136160 BFGS: 107 16:45:52 -356.878838 0.115064 BFGS: 108 16:45:52 -355.403922 0.329068 BFGS: 109 16:45:52 -356.495433 0.097309 BFGS: 110 16:45:52 -356.245634 0.085789 BFGS: 111 16:45:52 -354.775955 0.355943 BFGS: 112 16:45:52 -355.959158 0.072627 BFGS: 113 16:45:52 -355.758456 0.313788 BFGS: 114 16:45:52 -355.921338 0.070892 BFGS: 115 16:45:52 -355.891236 0.069511 BFGS: 116 16:45:52 -354.424469 0.370877 BFGS: 117 16:45:52 -355.659272 0.318069 BFGS: 118 16:45:52 -357.136325 0.127040 BFGS: 119 16:45:52 -356.713375 0.107392 BFGS: 120 16:45:52 -355.239398 0.039771 BFGS: 121 16:45:52 -354.378613 0.372822 BFGS: 122 16:45:52 -355.156638 0.339679 BFGS: 123 16:45:52 -356.629488 0.103507 BFGS: 124 16:45:52 -356.284304 0.087570 BFGS: 125 16:45:52 -354.814315 0.354310 BFGS: 126 16:45:52 -355.991922 0.074129 BFGS: 127 16:45:52 -355.787977 0.312514 BFGS: 128 16:45:52 -355.952715 0.072331 BFGS: 129 16:45:52 -355.921660 0.070907 BFGS: 130 16:45:52 -354.454647 0.369597 BFGS: 131 16:45:52 -355.685058 0.316956 BFGS: 132 16:45:52 -357.162319 0.128253 BFGS: 133 16:45:52 -356.735378 0.108412 BFGS: 134 16:45:52 -355.261655 0.335177 BFGS: 135 16:45:52 -356.373971 0.091703 BFGS: 136 16:45:52 -356.134348 0.080668 BFGS: 137 16:45:53 -354.665571 0.360639 BFGS: 138 16:45:53 -355.865312 0.309170 BFGS: 139 16:45:53 -357.344071 0.136731 BFGS: 140 16:45:53 -356.889181 0.115545 BFGS: 141 16:45:53 -355.414180 0.328627 BFGS: 142 16:45:53 -356.504189 0.097713 BFGS: 143 16:45:53 -356.253675 0.086159 BFGS: 144 16:45:53 -354.783935 0.355603 BFGS: 145 16:45:53 -355.965972 0.072939 BFGS: 146 16:45:53 -355.764592 0.313523 BFGS: 147 16:45:53 -355.927864 0.071192 BFGS: 148 16:45:53 -355.897565 0.069801 BFGS: 149 16:45:53 -354.430746 0.370610 BFGS: 150 16:45:53 -355.664637 0.317838 BFGS: 151 16:45:53 -357.141733 0.127292 BFGS: 152 16:45:53 -356.717952 0.107604 BFGS: 153 16:45:53 -355.244375 0.335918 BFGS: 154 16:45:53 -356.359219 0.091022 BFGS: 155 16:45:53 -356.120865 0.080048 BFGS: 156 16:45:53 -354.652200 0.361208 BFGS: 157 16:45:53 -355.853462 0.067777 BFGS: 158 16:45:53 -355.663473 0.317888 BFGS: 159 16:45:53 -355.820423 0.311115 BFGS: 160 16:45:53 -357.298786 0.134618 BFGS: 161 16:45:53 -356.850879 0.113765 BFGS: 162 16:45:53 -355.376188 0.330260 BFGS: 163 16:45:53 -356.471765 0.096214 BFGS: 164 16:45:53 -356.223901 0.084789 BFGS: 165 16:45:53 -354.754398 0.356859 BFGS: 166 16:45:53 -355.940745 0.071782 BFGS: 167 16:45:53 -355.741881 0.314503 BFGS: 168 16:45:53 -355.903698 0.070083 BFGS: 169 16:45:53 -355.874562 0.308769 BFGS: 170 16:45:53 -355.898228 0.069832 BFGS: 171 16:45:53 -355.893783 0.069628 BFGS: 172 16:45:53 -354.426996 0.370770 BFGS: 173 16:45:53 -355.661432 0.317976 BFGS: 174 16:45:53 -357.138501 0.127141 BFGS: 175 16:45:53 -356.715216 0.107478 BFGS: 176 16:45:53 -355.241225 0.039854 BFGS: 177 16:45:53 -354.378673 0.372820 BFGS: 178 16:45:53 -355.158136 0.339615 BFGS: 179 16:45:53 -356.630998 0.103577 BFGS: 180 16:45:53 -356.285583 0.087629 BFGS: 181 16:45:53 -354.815583 0.354255 BFGS: 182 16:45:53 -355.993824 0.343459 BFGS: 183 16:45:53 -355.412644 0.328693 BFGS: 184 16:45:53 -355.696417 0.316465 BFGS: 185 16:45:53 -357.173771 0.128788 BFGS: 186 16:45:53 -356.745884 0.380973 BFGS: 187 16:45:53 -356.099398 0.079060 BFGS: 188 16:45:53 -355.930682 0.071321 BFGS: 189 16:45:53 -354.463598 0.369217 BFGS: 190 16:45:53 -355.692705 0.316626 BFGS: 191 16:45:53 -357.170028 0.128613 BFGS: 192 16:45:53 -356.741905 0.108714 BFGS: 193 16:45:53 -355.268126 0.334899 BFGS: 194 16:45:53 -356.379496 0.091958 BFGS: 195 16:45:53 -356.139401 0.080900 BFGS: 196 16:45:53 -354.670581 0.360426 BFGS: 197 16:45:53 -355.869591 0.308985 BFGS: 198 16:45:53 -357.348390 0.136932 BFGS: 199 16:45:53 -356.892832 0.115715 BFGS: 200 16:45:53 -355.417803 0.328471 BFGS: 201 16:45:53 -356.507280 0.097856 BFGS: 202 16:45:53 -356.256516 0.086290 BFGS: 203 16:45:53 -354.786751 0.355483 BFGS: 204 16:45:53 -355.968379 0.073050 BFGS: 205 16:45:53 -355.766760 0.313430 BFGS: 206 16:45:53 -355.930171 0.071297 BFGS: 207 16:45:53 -355.899799 0.069904 BFGS: 208 16:45:53 -354.432965 0.370516 BFGS: 209 16:45:53 -355.666530 0.317756 BFGS: 210 16:45:53 -357.143642 0.127381 BFGS: 211 16:45:53 -356.719568 0.107679 BFGS: 212 16:45:53 -355.245978 0.335850 BFGS: 213 16:45:53 -356.360588 0.091085 BFGS: 214 16:45:53 -356.122115 0.080105 BFGS: 215 16:45:53 -354.653440 0.361156 BFGS: 216 16:45:53 -355.854950 0.309620 BFGS: 217 16:45:53 -357.333617 0.136243 BFGS: 218 16:45:53 -356.880339 0.115134 BFGS: 219 16:45:53 -355.405410 0.329004 BFGS: 220 16:45:53 -356.496703 0.097367 BFGS: 221 16:45:53 -356.246798 0.085843 BFGS: 222 16:45:53 -354.777111 0.355893 BFGS: 223 16:45:53 -355.960145 0.072672 BFGS: 224 16:45:53 -355.759345 0.313750 BFGS: 225 16:45:53 -355.922284 0.070936 BFGS: 226 16:45:53 -355.892153 0.069553 BFGS: 227 16:45:53 -354.425379 0.370838 BFGS: 228 16:45:53 -355.660050 0.318036 BFGS: 229 16:45:53 -357.137108 0.127076 BFGS: 230 16:45:53 -356.714037 0.107423 BFGS: 231 16:45:53 -355.240494 0.336085 BFGS: 232 16:45:53 -356.355905 0.090869 BFGS: 233 16:45:53 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-355.401391 0.329176 BFGS: 9793 16:47:16 -356.493276 0.097209 BFGS: 9794 16:47:16 -356.243649 0.085698 BFGS: 9795 16:47:16 -354.773989 0.356026 BFGS: 9796 16:47:16 -355.957477 0.072550 BFGS: 9797 16:47:16 -355.756943 0.313853 BFGS: 9798 16:47:16 -355.919729 0.070818 BFGS: 9799 16:47:16 -355.889676 0.069439 BFGS: 9800 16:47:16 -354.422921 0.370943 BFGS: 9801 16:47:16 -355.657950 0.318127 BFGS: 9802 16:47:16 -357.134992 0.126977 BFGS: 9803 16:47:16 -356.712246 0.107340 BFGS: 9804 16:47:16 -355.238279 0.039720 BFGS: 9805 16:47:16 -354.378580 0.372823 BFGS: 9806 16:47:16 -355.155720 0.339718 BFGS: 9807 16:47:16 -356.628562 0.103464 BFGS: 9808 16:47:16 -356.283520 0.087534 BFGS: 9809 16:47:16 -354.813537 0.354343 BFGS: 9810 16:47:16 -355.991259 0.074099 BFGS: 9811 16:47:16 -355.787379 0.312540 BFGS: 9812 16:47:16 -355.952079 0.072302 BFGS: 9813 16:47:16 -355.921043 0.070879 BFGS: 9814 16:47:16 -354.454036 0.369623 BFGS: 9815 16:47:16 -355.684535 0.316979 BFGS: 9816 16:47:16 -357.161791 0.128229 BFGS: 9817 16:47:16 -356.734932 0.108391 BFGS: 9818 16:47:16 -355.261212 0.335196 BFGS: 9819 16:47:16 -356.373594 0.091685 BFGS: 9820 16:47:16 -356.134003 0.080652 BFGS: 9821 16:47:16 -354.665229 0.360654 BFGS: 9822 16:47:16 -355.865019 0.309183 BFGS: 9823 16:47:16 -357.343776 0.136717 BFGS: 9824 16:47:16 -356.888931 0.115533 BFGS: 9825 16:47:16 -355.413932 0.328637 BFGS: 9826 16:47:16 -356.503978 0.097703 BFGS: 9827 16:47:16 -356.253482 0.086150 BFGS: 9828 16:47:16 -354.783742 0.355611 BFGS: 9829 16:47:16 -355.965807 0.072932 BFGS: 9830 16:47:16 -355.764444 0.313530 BFGS: 9831 16:47:16 -355.927708 0.071184 BFGS: 9832 16:47:16 -355.897411 0.069795 BFGS: 9833 16:47:16 -354.430595 0.370617 BFGS: 9834 16:47:16 -355.664507 0.317843 BFGS: 9835 16:47:16 -357.141600 0.127286 BFGS: 9836 16:47:16 -356.717840 0.107599 BFGS: 9837 16:47:16 -355.244265 0.335923 BFGS: 9838 16:47:16 -356.359124 0.091017 BFGS: 9839 16:47:16 -356.120779 0.080044 BFGS: 9840 16:47:16 -354.652115 0.361212 BFGS: 9841 16:47:16 -355.853819 0.309669 BFGS: 9842 16:47:16 -357.332476 0.136189 BFGS: 9843 16:47:16 -356.879374 0.115089 BFGS: 9844 16:47:16 -355.404453 0.329045 BFGS: 9845 16:47:16 -356.495887 0.097329 BFGS: 9846 16:47:16 -356.246049 0.085808 BFGS: 9847 16:47:16 -354.776368 0.355925 BFGS: 9848 16:47:16 -355.959510 0.072643 BFGS: 9849 16:47:16 -355.758772 0.313774 BFGS: 9850 16:47:16 -355.921676 0.070908 BFGS: 9851 16:47:16 -355.891563 0.069526 BFGS: 9852 16:47:16 -354.424793 0.370863 BFGS: 9853 16:47:16 -355.659550 0.318057 BFGS: 9854 16:47:16 -357.136604 0.127053 BFGS: 9855 16:47:16 -356.713611 0.107403 BFGS: 9856 16:47:16 -355.240071 0.336103 BFGS: 9857 16:47:16 -356.355545 0.090852 BFGS: 9858 16:47:16 -356.117509 0.079893 BFGS: 9859 16:47:16 -354.648871 0.361350 BFGS: 9860 16:47:16 -355.851048 0.309789 BFGS: 9861 16:47:17 -357.329680 0.136059 BFGS: 9862 16:47:17 -356.877010 0.114979 BFGS: 9863 16:47:17 -355.402108 0.329146 BFGS: 9864 16:47:17 -356.493885 0.097237 BFGS: 9865 16:47:17 -356.244210 0.085723 BFGS: 9866 16:47:17 -354.774544 0.356002 BFGS: 9867 16:47:17 -355.957952 0.072572 BFGS: 9868 16:47:17 -355.757369 0.313835 BFGS: 9869 16:47:17 -355.920184 0.070839 BFGS: 9870 16:47:17 -355.890116 0.069459 BFGS: 9871 16:47:17 -354.423359 0.370924 BFGS: 9872 16:47:17 -355.658324 0.318110 BFGS: 9873 16:47:17 -357.135369 0.126995 BFGS: 9874 16:47:17 -356.713377 0.379344 BFGS: 9875 16:47:17 -356.078904 0.078117 BFGS: 9876 16:47:17 -355.914916 0.070598 BFGS: 9877 16:47:17 -354.447960 0.369881 BFGS: 9878 16:47:17 -355.679342 0.317203 BFGS: 9879 16:47:17 -357.156557 0.127984 BFGS: 9880 16:47:17 -356.730500 0.108186 BFGS: 9881 16:47:17 -355.256819 0.335385 BFGS: 9882 16:47:17 -356.369842 0.091512 BFGS: 9883 16:47:17 -356.130574 0.080494 BFGS: 9884 16:47:17 -354.661828 0.360799 BFGS: 9885 16:47:17 -355.862115 0.309309 BFGS: 9886 16:47:17 -357.340846 0.136580 BFGS: 9887 16:47:17 -356.886452 0.115418 BFGS: 9888 16:47:17 -355.411475 0.328743 BFGS: 9889 16:47:17 -356.501879 0.097607 BFGS: 9890 16:47:17 -356.251555 0.086061 BFGS: 9891 16:47:17 -354.781828 0.355693 BFGS: 9892 16:47:17 -355.964174 0.072857 BFGS: 9893 16:47:17 -355.762972 0.313593 BFGS: 9894 16:47:17 -355.926143 0.071113 BFGS: 9895 16:47:17 -355.895896 0.069725 BFGS: 9896 16:47:17 -354.429091 0.370681 BFGS: 9897 16:47:17 -355.663222 0.317899 BFGS: 9898 16:47:17 -357.140305 0.127226 BFGS: 9899 16:47:17 -356.716744 0.107548 BFGS: 9900 16:47:17 -355.243178 0.335970 BFGS: 9901 16:47:17 -356.358197 0.090975 BFGS: 9902 16:47:17 -356.119931 0.080004 BFGS: 9903 16:47:17 -354.651274 0.361248 BFGS: 9904 16:47:17 -355.853100 0.309700 BFGS: 9905 16:47:17 -357.331751 0.136156 BFGS: 9906 16:47:17 -356.878760 0.115060 BFGS: 9907 16:47:17 -355.403844 0.329071 BFGS: 9908 16:47:17 -356.495368 0.097305 BFGS: 9909 16:47:17 -356.245572 0.085786 BFGS: 9910 16:47:17 -354.775895 0.355945 BFGS: 9911 16:47:17 -355.959106 0.072624 BFGS: 9912 16:47:17 -355.758409 0.313790 BFGS: 9913 16:47:17 -355.921289 0.070890 BFGS: 9914 16:47:17 -355.891188 0.069509 BFGS: 9915 16:47:17 -354.424422 0.370879 BFGS: 9916 16:47:17 -355.659232 0.318071 BFGS: 9917 16:47:17 -357.136284 0.127038 BFGS: 9918 16:47:17 -356.714152 0.379383 BFGS: 9919 16:47:17 -356.079392 0.078140 BFGS: 9920 16:47:17 -355.915293 0.070615 BFGS: 9921 16:47:17 -354.448332 0.369865 BFGS: 9922 16:47:17 -355.679662 0.317189 BFGS: 9923 16:47:17 -357.156879 0.127999 BFGS: 9924 16:47:17 -356.731585 0.380257 BFGS: 9925 16:47:17 -356.090393 0.078646 BFGS: 9926 16:47:17 -355.923764 0.071004 BFGS: 9927 16:47:17 -354.456737 0.369508 BFGS: 9928 16:47:17 -355.686842 0.316879 BFGS: 9929 16:47:17 -357.164117 0.128337 BFGS: 9930 16:47:17 -356.736900 0.108482 BFGS: 9931 16:47:17 -355.263166 0.335112 BFGS: 9932 16:47:17 -356.375261 0.091762 BFGS: 9933 16:47:17 -356.136344 0.350536 BFGS: 9934 16:47:17 -355.811728 0.311490 BFGS: 9935 16:47:17 -355.963754 0.072838 BFGS: 9936 16:47:17 -355.934846 0.071512 BFGS: 9937 16:47:17 -354.467728 0.369042 BFGS: 9938 16:47:17 -355.696234 0.316473 BFGS: 9939 16:47:17 -357.173585 0.128779 BFGS: 9940 16:47:17 -356.744915 0.108853 BFGS: 9941 16:47:17 -355.271113 0.334771 BFGS: 9942 16:47:17 -356.382046 0.092075 BFGS: 9943 16:47:17 -356.141732 0.081007 BFGS: 9944 16:47:17 -354.672892 0.360328 BFGS: 9945 16:47:17 -355.871565 0.308899 BFGS: 9946 16:47:17 -357.350383 0.137025 BFGS: 9947 16:47:17 -356.894516 0.115793 BFGS: 9948 16:47:17 -355.419474 0.328399 BFGS: 9949 16:47:17 -356.508705 0.097922 BFGS: 9950 16:47:17 -356.257826 0.086350 BFGS: 9951 16:47:17 -354.788050 0.355428 BFGS: 9952 16:47:17 -355.969489 0.073100 BFGS: 9953 16:47:17 -355.767760 0.313387 BFGS: 9954 16:47:17 -355.931234 0.071346 BFGS: 9955 16:47:17 -355.900832 0.069951 BFGS: 9956 16:47:17 -354.433986 0.370473 BFGS: 9957 16:47:17 -355.667405 0.317718 BFGS: 9958 16:47:17 -357.144523 0.127422 BFGS: 9959 16:47:17 -356.720314 0.107714 BFGS: 9960 16:47:17 -355.246718 0.335818 BFGS: 9961 16:47:17 -356.361220 0.091114 BFGS: 9962 16:47:17 -356.122693 0.080132 BFGS: 9963 16:47:17 -354.654012 0.361131 BFGS: 9964 16:47:17 -355.855440 0.309598 BFGS: 9965 16:47:17 -357.334111 0.136266 BFGS: 9966 16:47:17 -356.880757 0.115153 BFGS: 9967 16:47:17 -355.405824 0.328986 BFGS: 9968 16:47:17 -356.497057 0.097384 BFGS: 9969 16:47:17 -356.247124 0.085858 BFGS: 9970 16:47:17 -354.777434 0.355880 BFGS: 9971 16:47:17 -355.960421 0.072685 BFGS: 9972 16:47:17 -355.759593 0.313739 BFGS: 9973 16:47:17 -355.922547 0.070948 BFGS: 9974 16:47:17 -355.892409 0.069565 BFGS: 9975 16:47:17 -354.425632 0.370827 BFGS: 9976 16:47:17 -355.660267 0.318027 BFGS: 9977 16:47:18 -357.137327 0.127086 BFGS: 9978 16:47:18 -356.714223 0.107432 BFGS: 9979 16:47:18 -355.240678 0.336077 BFGS: 9980 16:47:18 -356.356062 0.090876 BFGS: 9981 16:47:18 -356.117981 0.079915 BFGS: 9982 16:47:18 -354.649340 0.361330 BFGS: 9983 16:47:18 -355.851448 0.309771 BFGS: 9984 16:47:18 -357.330084 0.136078 BFGS: 9985 16:47:18 -356.877350 0.114995 BFGS: 9986 16:47:18 -355.402446 0.329131 BFGS: 9987 16:47:18 -356.494174 0.097250 BFGS: 9988 16:47:18 -356.244475 0.085736 BFGS: 9989 16:47:18 -354.774807 0.355991 BFGS: 9990 16:47:18 -355.958177 0.072582 BFGS: 9991 16:47:18 -355.757572 0.313826 BFGS: 9992 16:47:18 -355.920399 0.070849 BFGS: 9993 16:47:18 -355.890324 0.069469 BFGS: 9994 16:47:18 -354.423565 0.370915 BFGS: 9995 16:47:18 -355.658500 0.318103 BFGS: 9996 16:47:18 -357.135546 0.127003 BFGS: 9997 16:47:18 -356.712715 0.107362 BFGS: 9998 16:47:18 -355.239183 0.336141 BFGS: 9999 16:47:18 -356.354786 0.090817 BFGS: 10000 16:47:18 -356.117633 0.349605 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.007146312066213177 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 5.09623831e-33 5.00000000e-01] [7.50000000e-01 2.47925107e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 4.17799717e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.29311201e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.389647847827613, -3.900509681849403e-32, 3.6691367977709994e-32], [-8.163965198640261e-32, 8.389647847827613, 5.248622786532615e-18], [-3.7055738002173503e-32, 5.248622786532623e-18, 8.389647847827613]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-7.14631207e-03 -7.14631207e-03 -7.14631207e-03 -1.50613491e-20 -1.45932408e-35 -1.10924069e-50] energy per atom = -44.51470415393768 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0