element(s): ['Cr', 'O'] AFLOW prototype label: A8B21_aP29_2_4i_a10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.524', '2.2459088', '1.2143917', '105.3724', '78.2249', '90.5493', '0.34771203', '0.4315449', '0.64443347', '0.79401386', '0.60331256', '0.83357502', '0.84756171', '0.24731401', '0.62432598', '0.22788938', '0.97265368', '0.76480033', '0.30248703', '0.43627223', '0.94570024', '0.92440593', '0.45366196', '0.28667707', '0.62892952', '0.31904978', '0.57042014', '0.88571364', '0.68910355', '0.41016444', '0.19399732', '0.26440665', '0.11701157', '0.41048032', '0.44372087', '0.34125765', '0.88369368', '0.10908053', '0.45362061', '0.53864988', '0.092205802', '0.2096614', '0.68572317', '0.91233448', '0.28464927', '0.77094659', '0.24264771', '0.86361606'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.34771203 0.4315449 0.64443347] [0.79401386 0.60331256 0.83357502] [0.84756171 0.24731401 0.62432598] [0.22788938 0.97265368 0.76480033] [0. 0. 0. ] [0.30248703 0.43627223 0.94570024] [0.92440593 0.45366196 0.28667707] [0.62892952 0.31904978 0.57042014] [0.88571364 0.68910355 0.41016444] [0.19399732 0.26440665 0.11701157] [0.41048032 0.44372087 0.34125765] [0.88369368 0.10908053 0.45362061] [0.53864988 0.0922058 0.2096614 ] [0.68572317 0.91233448 0.28464927] [0.77094659 0.24264771 0.86361606]] spacegroup = 2 cell = [[5.524, 0, 0], [-0.11893949578463, 12.405829853595, 0], [1.3689670039959, -1.7652713704027, 6.3254276709806]] ========================================= Step Time Energy fmax BFGS: 0 12:55:50 -817.662939 7.114950 BFGS: 1 12:55:50 -820.453822 3.854094 BFGS: 2 12:55:50 -821.745987 2.195873 BFGS: 3 12:55:50 -822.242893 2.063479 BFGS: 4 12:55:50 -822.378730 1.965536 BFGS: 5 12:55:50 -822.412737 1.902165 BFGS: 6 12:55:50 -822.403043 1.953241 BFGS: 7 12:55:51 -822.358260 1.916643 BFGS: 8 12:55:51 -822.298809 1.792601 BFGS: 9 12:55:51 -822.238967 1.771477 BFGS: 10 12:55:51 -822.166504 1.752048 BFGS: 11 12:55:51 -822.085624 1.733682 BFGS: 12 12:55:51 -821.999217 1.715848 BFGS: 13 12:55:51 -821.906285 1.698453 BFGS: 14 12:55:51 -821.809156 1.681235 BFGS: 15 12:55:51 -821.707348 1.664249 BFGS: 16 12:55:51 -821.602683 1.647271 BFGS: 17 12:55:51 -821.494463 1.628306 BFGS: 18 12:55:51 -821.383439 1.611649 BFGS: 19 12:55:51 -821.270300 1.687264 BFGS: 20 12:55:51 -821.150499 1.668209 BFGS: 21 12:55:51 -821.028738 1.558308 BFGS: 22 12:55:51 -820.916487 1.544250 BFGS: 23 12:55:51 -820.796364 1.529011 BFGS: 24 12:55:51 -820.675501 1.513362 BFGS: 25 12:55:51 -820.552050 1.587708 BFGS: 26 12:55:51 -820.424597 1.570243 BFGS: 27 12:55:51 -820.295640 1.463654 BFGS: 28 12:55:51 -820.175464 1.450504 BFGS: 29 12:55:51 -820.051179 1.524854 BFGS: 30 12:55:51 -819.922163 1.420114 BFGS: 31 12:55:51 -819.800493 1.407573 BFGS: 32 12:55:51 -819.675299 1.393631 BFGS: 33 12:55:51 -819.547417 1.379292 BFGS: 34 12:55:52 -819.417115 1.364833 BFGS: 35 12:55:52 -819.285199 1.350350 BFGS: 36 12:55:52 -819.152024 1.335921 BFGS: 37 12:55:52 -819.017812 1.321613 BFGS: 38 12:55:52 -818.882588 1.307425 BFGS: 39 12:55:52 -818.746252 1.293412 BFGS: 40 12:55:52 -818.608879 1.279570 BFGS: 41 12:55:52 -818.470869 1.265889 BFGS: 42 12:55:52 -818.332188 1.252349 BFGS: 43 12:55:52 -818.193170 1.238961 BFGS: 44 12:55:52 -818.053844 1.225738 BFGS: 45 12:55:52 -817.914102 1.212644 BFGS: 46 12:55:52 -817.773702 1.199685 BFGS: 47 12:55:52 -817.631988 1.186908 BFGS: 48 12:55:52 -817.491188 1.174201 BFGS: 49 12:55:52 -817.350003 1.161588 BFGS: 50 12:55:52 -817.208192 1.149096 BFGS: 51 12:55:52 -817.065940 1.136710 BFGS: 52 12:55:52 -816.923823 1.124391 BFGS: 53 12:55:52 -816.781158 1.112161 BFGS: 54 12:55:52 -816.637625 1.100057 BFGS: 55 12:55:52 -816.494907 1.087950 BFGS: 56 12:55:52 -816.352212 1.075880 BFGS: 57 12:55:52 -816.209216 1.063880 BFGS: 58 12:55:52 -816.066288 1.051881 BFGS: 59 12:55:52 -815.923091 1.039917 BFGS: 60 12:55:52 -815.779562 1.027965 BFGS: 61 12:55:52 -815.636029 1.016017 BFGS: 62 12:55:52 -815.492381 1.004095 BFGS: 63 12:55:53 -815.349129 0.992144 BFGS: 64 12:55:53 -815.205538 0.980168 BFGS: 65 12:55:53 -815.062328 0.968166 BFGS: 66 12:55:53 -814.918958 0.956168 BFGS: 67 12:55:53 -814.775494 0.944119 BFGS: 68 12:55:53 -814.632636 0.932017 BFGS: 69 12:55:53 -814.490203 0.919863 BFGS: 70 12:55:53 -814.347916 0.907670 BFGS: 71 12:55:53 -814.205323 0.895434 BFGS: 72 12:55:53 -814.063558 0.883137 BFGS: 73 12:55:53 -813.922083 0.870782 BFGS: 74 12:55:53 -813.780732 0.858343 BFGS: 75 12:55:53 -813.638966 0.845911 BFGS: 76 12:55:53 -813.498234 0.833354 BFGS: 77 12:55:53 -813.358230 0.820695 BFGS: 78 12:55:53 -813.217792 0.808001 BFGS: 79 12:55:54 -813.078113 0.780950 BFGS: 80 12:55:54 -812.940884 0.768601 BFGS: 81 12:55:54 -812.804328 0.755873 BFGS: 82 12:55:54 -812.668150 0.743016 BFGS: 83 12:55:54 -812.531884 0.730089 BFGS: 84 12:55:54 -812.396349 0.717008 BFGS: 85 12:55:54 -812.261362 0.703839 BFGS: 86 12:55:54 -812.126952 0.690535 BFGS: 87 12:55:54 -811.993223 0.677127 BFGS: 88 12:55:54 -811.860214 0.663604 BFGS: 89 12:55:54 -811.728187 0.649948 BFGS: 90 12:55:54 -811.595839 0.636276 BFGS: 91 12:55:54 -811.464792 0.624537 BFGS: 92 12:55:54 -811.334295 0.636086 BFGS: 93 12:55:54 -811.204480 0.647410 BFGS: 94 12:55:54 -811.075379 0.658457 BFGS: 95 12:55:54 -810.946962 0.669269 BFGS: 96 12:55:54 -810.818652 0.679832 BFGS: 97 12:55:55 -810.692089 0.690139 BFGS: 98 12:55:55 -810.565772 0.700155 BFGS: 99 12:55:55 -810.440316 0.709861 BFGS: 100 12:55:55 -810.315726 0.719261 BFGS: 101 12:55:55 -810.191961 0.728365 BFGS: 102 12:55:55 -810.069252 0.737161 BFGS: 103 12:55:55 -809.948033 0.745660 BFGS: 104 12:55:55 -809.827575 0.753786 BFGS: 105 12:55:55 -809.707992 0.761551 BFGS: 106 12:55:55 -809.589619 0.768963 BFGS: 107 12:55:55 -809.472080 0.776003 BFGS: 108 12:55:55 -809.355840 0.782657 BFGS: 109 12:55:55 -809.240242 0.788855 BFGS: 110 12:55:55 -809.126334 0.794686 BFGS: 111 12:55:56 -809.013834 0.800120 BFGS: 112 12:55:56 -808.902711 0.805130 BFGS: 113 12:55:56 -808.793405 0.809699 BFGS: 114 12:55:56 -808.685681 0.813814 BFGS: 115 12:55:56 -808.579470 0.817449 BFGS: 116 12:55:56 -808.475134 0.820588 BFGS: 117 12:55:56 -808.372950 0.823240 BFGS: 118 12:55:56 -808.272889 0.825373 BFGS: 119 12:55:56 -808.174903 0.826965 BFGS: 120 12:55:56 -808.079347 0.828004 BFGS: 121 12:55:56 -807.986381 0.828451 BFGS: 122 12:55:57 -807.896486 0.828303 BFGS: 123 12:55:57 -807.809633 0.845675 BFGS: 124 12:55:57 -807.732106 0.842751 BFGS: 125 12:55:57 -807.657749 0.839499 BFGS: 126 12:55:57 -807.587555 0.835644 BFGS: 127 12:55:57 -807.521440 0.831041 BFGS: 128 12:55:57 -807.459107 0.825579 BFGS: 129 12:55:57 -807.401121 0.819238 BFGS: 130 12:55:57 -807.348453 0.811964 BFGS: 131 12:55:57 -807.301384 0.803712 BFGS: 132 12:55:57 -807.259630 0.794386 BFGS: 133 12:55:57 -807.223604 0.783918 BFGS: 134 12:55:57 -807.193676 0.772238 BFGS: 135 12:55:57 -807.168477 0.759280 BFGS: 136 12:55:58 -807.153129 0.744979 BFGS: 137 12:55:58 -807.145463 0.729196 BFGS: 138 12:55:58 -807.144809 0.711760 BFGS: 139 12:55:58 -807.152249 0.693480 BFGS: 140 12:55:58 -807.167160 0.674721 BFGS: 141 12:55:58 -807.189082 0.655520 BFGS: 142 12:55:58 -807.217522 0.635845 BFGS: 143 12:55:58 -807.251817 0.615739 BFGS: 144 12:55:58 -807.291898 0.595284 BFGS: 145 12:55:58 -807.336624 0.574472 BFGS: 146 12:55:58 -807.385436 0.553268 BFGS: 147 12:55:59 -807.438270 0.531797 BFGS: 148 12:55:59 -807.494755 0.510063 BFGS: 149 12:55:59 -807.554259 0.488114 BFGS: 150 12:55:59 -807.615918 0.465916 BFGS: 151 12:55:59 -807.679821 0.443559 BFGS: 152 12:55:59 -807.745851 0.421127 BFGS: 153 12:55:59 -807.813254 0.398575 BFGS: 154 12:55:59 -807.882099 0.376025 BFGS: 155 12:55:59 -807.951853 0.353472 BFGS: 156 12:55:59 -808.022082 0.330955 BFGS: 157 12:55:59 -808.092703 0.308563 BFGS: 158 12:55:59 -808.163428 0.286355 BFGS: 159 12:55:59 -808.234556 0.264455 BFGS: 160 12:55:59 -808.305056 0.242911 BFGS: 161 12:55:59 -808.374712 0.221859 BFGS: 162 12:55:59 -808.443470 0.201385 BFGS: 163 12:55:59 -808.511139 0.181727 BFGS: 164 12:55:59 -808.577460 0.165872 BFGS: 165 12:55:59 -808.642082 0.157621 BFGS: 166 12:55:59 -808.705125 0.151107 BFGS: 167 12:56:00 -808.766362 0.155868 BFGS: 168 12:56:00 -808.824738 0.160240 BFGS: 169 12:56:00 -808.881464 0.164110 BFGS: 170 12:56:00 -808.935072 0.167479 BFGS: 171 12:56:00 -808.985926 0.170274 BFGS: 172 12:56:00 -809.033523 0.225899 BFGS: 173 12:56:00 -809.052198 0.170659 BFGS: 174 12:56:01 -809.077760 0.173644 BFGS: 175 12:56:01 -809.102338 0.183684 BFGS: 176 12:56:01 -809.126171 0.192965 BFGS: 177 12:56:01 -809.149342 0.201729 BFGS: 178 12:56:01 -809.171303 0.210214 BFGS: 179 12:56:01 -809.192922 0.218871 BFGS: 180 12:56:01 -809.214195 0.227549 BFGS: 181 12:56:01 -809.234439 0.236537 BFGS: 182 12:56:01 -809.253658 0.245936 BFGS: 183 12:56:01 -809.271367 0.255867 BFGS: 184 12:56:01 -809.288519 0.266240 BFGS: 185 12:56:02 -809.305356 0.277018 BFGS: 186 12:56:02 -809.320998 0.288154 BFGS: 187 12:56:02 -809.336400 0.299408 BFGS: 188 12:56:02 -809.351003 0.310558 BFGS: 189 12:56:02 -809.364475 0.321407 BFGS: 190 12:56:02 -809.378143 0.331718 BFGS: 191 12:56:02 -809.390805 0.379502 BFGS: 192 12:56:02 -809.398138 0.348402 BFGS: 193 12:56:02 -809.409287 0.355452 BFGS: 194 12:56:02 -809.420221 0.360262 BFGS: 195 12:56:02 -809.431396 0.402081 BFGS: 196 12:56:02 -809.438155 0.360437 BFGS: 197 12:56:02 -809.447989 0.355429 BFGS: 198 12:56:02 -809.457902 0.344526 BFGS: 199 12:56:02 -809.467221 0.405851 BFGS: 200 12:56:02 -809.470357 0.348151 BFGS: 201 12:56:02 -809.472513 0.369072 BFGS: 202 12:56:02 -809.468456 0.389470 BFGS: 203 12:56:02 -809.451164 0.403556 BFGS: 204 12:56:03 -809.444525 0.394758 BFGS: 205 12:56:03 -809.442105 0.366970 BFGS: 206 12:56:03 -809.441801 0.329717 BFGS: 207 12:56:03 -809.442926 0.284754 BFGS: 208 12:56:03 -809.437395 0.277864 BFGS: 209 12:56:03 -809.438839 0.280973 BFGS: 210 12:56:03 -809.437775 0.287821 BFGS: 211 12:56:03 -809.435261 0.285400 BFGS: 212 12:56:03 -809.423694 0.281215 BFGS: 213 12:56:03 -809.410336 0.258916 BFGS: 214 12:56:03 -809.391890 0.227815 BFGS: 215 12:56:04 -809.378475 0.189280 BFGS: 216 12:56:04 -809.358609 0.250603 BFGS: 217 12:56:04 -809.358330 0.249237 BFGS: 218 12:56:04 -809.376737 0.227616 BFGS: 219 12:56:04 -809.406138 0.204480 BFGS: 220 12:56:04 -809.433612 0.178014 BFGS: 221 12:56:04 -809.446369 0.142510 BFGS: 222 12:56:04 -809.441696 0.103937 BFGS: 223 12:56:04 -809.429035 0.110170 BFGS: 224 12:56:04 -809.409388 0.127141 BFGS: 225 12:56:04 -809.392556 0.132319 BFGS: 226 12:56:04 -809.374931 0.149451 BFGS: 227 12:56:05 -809.368284 0.153759 BFGS: 228 12:56:05 -809.378068 0.144142 BFGS: 229 12:56:05 -809.381089 0.127977 BFGS: 230 12:56:05 -809.404190 0.107577 BFGS: 231 12:56:05 -809.408383 0.102544 BFGS: 232 12:56:05 -809.407149 0.089295 BFGS: 233 12:56:05 -809.397402 0.083173 BFGS: 234 12:56:05 -809.384714 0.103320 BFGS: 235 12:56:05 -809.378271 0.099551 BFGS: 236 12:56:05 -809.379685 0.097232 BFGS: 237 12:56:06 -809.378235 0.095407 BFGS: 238 12:56:06 -809.397941 0.100506 BFGS: 239 12:56:06 -809.414460 0.093143 BFGS: 240 12:56:06 -809.423089 0.075055 BFGS: 241 12:56:06 -809.429361 0.058294 BFGS: 242 12:56:06 -809.433996 0.078337 BFGS: 243 12:56:06 -809.435395 0.063780 BFGS: 244 12:56:06 -809.435984 0.084777 BFGS: 245 12:56:06 -809.423443 0.057477 BFGS: 246 12:56:06 -809.429802 0.043879 BFGS: 247 12:56:06 -809.439613 0.033665 BFGS: 248 12:56:06 -809.449785 0.036067 BFGS: 249 12:56:06 -809.460753 0.043245 BFGS: 250 12:56:06 -809.466729 0.049107 BFGS: 251 12:56:06 -809.469533 0.046115 BFGS: 252 12:56:06 -809.471404 0.043306 BFGS: 253 12:56:07 -809.474545 0.045205 BFGS: 254 12:56:07 -809.479215 0.035316 BFGS: 255 12:56:07 -809.484020 0.069655 BFGS: 256 12:56:07 -809.479399 0.023106 BFGS: 257 12:56:07 -809.480554 0.018219 BFGS: 258 12:56:07 -809.484500 0.013334 BFGS: 259 12:56:07 -809.485759 0.068668 BFGS: 260 12:56:07 -809.484096 0.016987 BFGS: 261 12:56:07 -809.483958 0.013734 BFGS: 262 12:56:07 -809.483037 0.070750 BFGS: 263 12:56:07 -809.474241 0.047042 BFGS: 264 12:56:07 -809.479975 0.018206 BFGS: 265 12:56:07 -809.480907 0.012060 BFGS: 266 12:56:07 -809.481174 0.009588 BFGS: 267 12:56:07 -809.480740 0.009256 BFGS: 268 12:56:07 -809.479417 0.012632 BFGS: 269 12:56:07 -809.478172 0.012352 BFGS: 270 12:56:07 -809.477245 0.010305 BFGS: 271 12:56:07 -809.476207 0.010117 BFGS: 272 12:56:07 -809.475719 0.009959 BFGS: 273 12:56:07 -809.475682 0.074980 BFGS: 274 12:56:07 -809.470786 0.070700 BFGS: 275 12:56:07 -809.473603 0.015172 BFGS: 276 12:56:07 -809.474840 0.009044 BFGS: 277 12:56:08 -809.474718 0.073716 BFGS: 278 12:56:08 -809.469360 0.064485 BFGS: 279 12:56:08 -809.474240 0.012182 BFGS: 280 12:56:08 -809.474398 0.008985 BFGS: 281 12:56:08 -809.474724 0.007205 BFGS: 282 12:56:08 -809.474827 0.008147 BFGS: 283 12:56:08 -809.474762 0.011054 BFGS: 284 12:56:08 -809.474626 0.010953 BFGS: 285 12:56:08 -809.474505 0.009009 BFGS: 286 12:56:08 -809.474486 0.008846 BFGS: 287 12:56:08 -809.474586 0.011254 BFGS: 288 12:56:08 -809.474738 0.079495 BFGS: 289 12:56:08 -809.474826 0.013762 BFGS: 290 12:56:08 -809.475378 0.012934 BFGS: 291 12:56:08 -809.475382 0.011616 BFGS: 292 12:56:08 -809.475261 0.008731 BFGS: 293 12:56:08 -809.475205 0.010191 BFGS: 294 12:56:08 -809.475155 0.014427 BFGS: 295 12:56:08 -809.475246 0.016552 BFGS: 296 12:56:08 -809.475454 0.016586 BFGS: 297 12:56:08 -809.475663 0.082799 BFGS: 298 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0.071367 BFGS: 9807 13:07:13 -809.418101 0.071367 BFGS: 9808 13:07:13 -809.418103 0.000399 BFGS: 9809 13:07:13 -809.418105 0.000399 BFGS: 9810 13:07:14 -809.418104 0.000399 BFGS: 9811 13:07:14 -809.418100 0.071367 BFGS: 9812 13:07:14 -809.418104 0.000399 BFGS: 9813 13:07:14 -809.418106 0.000399 BFGS: 9814 13:07:14 -809.418103 0.000399 BFGS: 9815 13:07:14 -809.418101 0.071367 BFGS: 9816 13:07:14 -809.418104 0.000399 BFGS: 9817 13:07:14 -809.418105 0.000399 BFGS: 9818 13:07:14 -809.418104 0.000399 BFGS: 9819 13:07:14 -809.418101 0.071367 BFGS: 9820 13:07:14 -809.418104 0.000399 BFGS: 9821 13:07:14 -809.418104 0.000399 BFGS: 9822 13:07:14 -809.418099 0.071367 BFGS: 9823 13:07:14 -809.418106 0.000399 BFGS: 9824 13:07:14 -809.418100 0.071367 BFGS: 9825 13:07:14 -809.418105 0.000399 BFGS: 9826 13:07:14 -809.418104 0.000399 BFGS: 9827 13:07:14 -809.418105 0.000399 BFGS: 9828 13:07:14 -809.418103 0.000399 BFGS: 9829 13:07:14 -809.418106 0.000399 BFGS: 9830 13:07:14 -809.418104 0.000399 BFGS: 9831 13:07:14 -809.418100 0.071367 BFGS: 9832 13:07:14 -809.418104 0.000399 BFGS: 9833 13:07:14 -809.418104 0.000399 BFGS: 9834 13:07:14 -809.418106 0.000399 BFGS: 9835 13:07:14 -809.418105 0.000399 BFGS: 9836 13:07:14 -809.418104 0.000399 BFGS: 9837 13:07:14 -809.418104 0.000399 BFGS: 9838 13:07:14 -809.418104 0.000399 BFGS: 9839 13:07:14 -809.418104 0.000399 BFGS: 9840 13:07:15 -809.418106 0.000399 BFGS: 9841 13:07:15 -809.418104 0.000399 BFGS: 9842 13:07:15 -809.418104 0.000399 BFGS: 9843 13:07:15 -809.418104 0.000399 BFGS: 9844 13:07:15 -809.418105 0.000399 BFGS: 9845 13:07:15 -809.418103 0.000399 BFGS: 9846 13:07:15 -809.418106 0.000399 BFGS: 9847 13:07:15 -809.418106 0.000399 BFGS: 9848 13:07:15 -809.418104 0.000399 BFGS: 9849 13:07:15 -809.418104 0.000399 BFGS: 9850 13:07:15 -809.418100 0.071367 BFGS: 9851 13:07:15 -809.418105 0.000399 BFGS: 9852 13:07:15 -809.418105 0.000399 BFGS: 9853 13:07:15 -809.418105 0.000399 BFGS: 9854 13:07:15 -809.418105 0.000399 BFGS: 9855 13:07:15 -809.418104 0.000399 BFGS: 9856 13:07:15 -809.418105 0.000399 BFGS: 9857 13:07:15 -809.418105 0.000399 BFGS: 9858 13:07:15 -809.418105 0.000399 BFGS: 9859 13:07:16 -809.418104 0.000399 BFGS: 9860 13:07:16 -809.418101 0.071367 BFGS: 9861 13:07:16 -809.418104 0.000399 BFGS: 9862 13:07:16 -809.418105 0.000399 BFGS: 9863 13:07:16 -809.418104 0.000399 BFGS: 9864 13:07:16 -809.418100 0.071367 BFGS: 9865 13:07:16 -809.418105 0.000399 BFGS: 9866 13:07:16 -809.418105 0.000399 BFGS: 9867 13:07:16 -809.418100 0.071367 BFGS: 9868 13:07:16 -809.418105 0.000399 BFGS: 9869 13:07:16 -809.418103 0.000399 BFGS: 9870 13:07:16 -809.418106 0.000399 BFGS: 9871 13:07:16 -809.418103 0.000399 BFGS: 9872 13:07:16 -809.418106 0.000399 BFGS: 9873 13:07:16 -809.418105 0.000399 BFGS: 9874 13:07:16 -809.418105 0.000399 BFGS: 9875 13:07:16 -809.418104 0.000399 BFGS: 9876 13:07:16 -809.418106 0.000399 BFGS: 9877 13:07:16 -809.418104 0.000399 BFGS: 9878 13:07:16 -809.418104 0.000399 BFGS: 9879 13:07:17 -809.418104 0.000399 BFGS: 9880 13:07:17 -809.418101 0.071367 BFGS: 9881 13:07:17 -809.418105 0.000399 BFGS: 9882 13:07:17 -809.418104 0.000399 BFGS: 9883 13:07:17 -809.418104 0.000399 BFGS: 9884 13:07:17 -809.418105 0.000399 BFGS: 9885 13:07:17 -809.418104 0.000399 BFGS: 9886 13:07:17 -809.418106 0.000399 BFGS: 9887 13:07:17 -809.418104 0.000399 BFGS: 9888 13:07:17 -809.418105 0.000399 BFGS: 9889 13:07:17 -809.418106 0.000399 BFGS: 9890 13:07:17 -809.418104 0.000399 BFGS: 9891 13:07:17 -809.418099 0.071367 BFGS: 9892 13:07:17 -809.418105 0.000399 BFGS: 9893 13:07:17 -809.418106 0.000399 BFGS: 9894 13:07:17 -809.418103 0.000399 BFGS: 9895 13:07:17 -809.418105 0.000399 BFGS: 9896 13:07:17 -809.418105 0.000399 BFGS: 9897 13:07:17 -809.418105 0.000399 BFGS: 9898 13:07:17 -809.418106 0.000399 BFGS: 9899 13:07:17 -809.418103 0.000399 BFGS: 9900 13:07:17 -809.418105 0.000399 BFGS: 9901 13:07:17 -809.418100 0.071367 BFGS: 9902 13:07:17 -809.418105 0.000399 BFGS: 9903 13:07:17 -809.418105 0.000399 BFGS: 9904 13:07:17 -809.418105 0.000399 BFGS: 9905 13:07:17 -809.418104 0.000399 BFGS: 9906 13:07:17 -809.418104 0.000399 BFGS: 9907 13:07:17 -809.418105 0.000399 BFGS: 9908 13:07:17 -809.418105 0.000399 BFGS: 9909 13:07:17 -809.418104 0.000399 BFGS: 9910 13:07:17 -809.418105 0.000399 BFGS: 9911 13:07:18 -809.418103 0.000399 BFGS: 9912 13:07:18 -809.418105 0.000399 BFGS: 9913 13:07:18 -809.418102 0.071367 BFGS: 9914 13:07:18 -809.418104 0.000399 BFGS: 9915 13:07:18 -809.418105 0.000399 BFGS: 9916 13:07:18 -809.418101 0.071367 BFGS: 9917 13:07:18 -809.418105 0.000399 BFGS: 9918 13:07:18 -809.418105 0.000399 BFGS: 9919 13:07:18 -809.418104 0.000399 BFGS: 9920 13:07:18 -809.418105 0.000399 BFGS: 9921 13:07:18 -809.418103 0.000399 BFGS: 9922 13:07:18 -809.418104 0.000399 BFGS: 9923 13:07:18 -809.418106 0.000399 BFGS: 9924 13:07:18 -809.418105 0.000399 BFGS: 9925 13:07:18 -809.418105 0.000399 BFGS: 9926 13:07:18 -809.418103 0.000399 BFGS: 9927 13:07:18 -809.418106 0.000399 BFGS: 9928 13:07:18 -809.418103 0.000399 BFGS: 9929 13:07:18 -809.418106 0.000399 BFGS: 9930 13:07:18 -809.418103 0.000399 BFGS: 9931 13:07:18 -809.418106 0.000399 BFGS: 9932 13:07:18 -809.418105 0.000399 BFGS: 9933 13:07:18 -809.418104 0.000399 BFGS: 9934 13:07:18 -809.418104 0.000399 BFGS: 9935 13:07:18 -809.418103 0.000399 BFGS: 9936 13:07:18 -809.418105 0.000399 BFGS: 9937 13:07:18 -809.418104 0.000399 BFGS: 9938 13:07:18 -809.418105 0.000399 BFGS: 9939 13:07:18 -809.418105 0.000399 BFGS: 9940 13:07:18 -809.418105 0.000399 BFGS: 9941 13:07:18 -809.418104 0.000399 BFGS: 9942 13:07:18 -809.418105 0.000399 BFGS: 9943 13:07:18 -809.418105 0.000399 BFGS: 9944 13:07:18 -809.418103 0.000399 BFGS: 9945 13:07:18 -809.418104 0.000399 BFGS: 9946 13:07:18 -809.418101 0.071367 BFGS: 9947 13:07:18 -809.418106 0.000399 BFGS: 9948 13:07:18 -809.418105 0.000399 BFGS: 9949 13:07:18 -809.418103 0.000399 BFGS: 9950 13:07:19 -809.418106 0.000399 BFGS: 9951 13:07:19 -809.418104 0.000399 BFGS: 9952 13:07:19 -809.418100 0.071367 BFGS: 9953 13:07:19 -809.418101 0.071367 BFGS: 9954 13:07:19 -809.418104 0.000399 BFGS: 9955 13:07:19 -809.418104 0.000399 BFGS: 9956 13:07:19 -809.418104 0.000399 BFGS: 9957 13:07:19 -809.418100 0.071367 BFGS: 9958 13:07:19 -809.418106 0.000399 BFGS: 9959 13:07:19 -809.418104 0.000399 BFGS: 9960 13:07:19 -809.418105 0.000399 BFGS: 9961 13:07:19 -809.418100 0.071367 BFGS: 9962 13:07:19 -809.418105 0.000399 BFGS: 9963 13:07:19 -809.418100 0.071367 BFGS: 9964 13:07:19 -809.418105 0.000399 BFGS: 9965 13:07:19 -809.418100 0.071367 BFGS: 9966 13:07:19 -809.418101 0.071367 BFGS: 9967 13:07:19 -809.418104 0.000399 BFGS: 9968 13:07:19 -809.418100 0.071367 BFGS: 9969 13:07:19 -809.418105 0.000399 BFGS: 9970 13:07:19 -809.418104 0.000399 BFGS: 9971 13:07:20 -809.418104 0.000399 BFGS: 9972 13:07:20 -809.418104 0.000399 BFGS: 9973 13:07:20 -809.418100 0.071367 BFGS: 9974 13:07:20 -809.418104 0.000399 BFGS: 9975 13:07:20 -809.418105 0.000399 BFGS: 9976 13:07:20 -809.418103 0.000399 BFGS: 9977 13:07:20 -809.418105 0.000399 BFGS: 9978 13:07:20 -809.418102 0.071367 BFGS: 9979 13:07:20 -809.418104 0.000399 BFGS: 9980 13:07:20 -809.418105 0.000399 BFGS: 9981 13:07:20 -809.418104 0.000399 BFGS: 9982 13:07:20 -809.418100 0.071367 BFGS: 9983 13:07:20 -809.418105 0.000399 BFGS: 9984 13:07:20 -809.418105 0.000399 BFGS: 9985 13:07:20 -809.418105 0.000399 BFGS: 9986 13:07:20 -809.418104 0.000399 BFGS: 9987 13:07:20 -809.418105 0.000399 BFGS: 9988 13:07:20 -809.418100 0.071367 BFGS: 9989 13:07:20 -809.418105 0.000399 BFGS: 9990 13:07:20 -809.418105 0.000399 BFGS: 9991 13:07:20 -809.418104 0.000399 BFGS: 9992 13:07:20 -809.418106 0.000399 BFGS: 9993 13:07:20 -809.418103 0.000399 BFGS: 9994 13:07:20 -809.418105 0.000399 BFGS: 9995 13:07:20 -809.418104 0.000399 BFGS: 9996 13:07:20 -809.418105 0.000399 BFGS: 9997 13:07:20 -809.418104 0.000399 BFGS: 9998 13:07:20 -809.418104 0.000399 BFGS: 9999 13:07:20 -809.418105 0.000399 BFGS: 10000 13:07:20 -809.418105 0.000399 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.7810610303429963e-07 eV/Angstrom Maximum stress component: 1.740129256023802e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.79396989e-01 4.15118467e-01 7.12317890e-01] [6.20603011e-01 5.84881533e-01 2.87682110e-01] [8.45175870e-01 5.67126441e-01 8.31117854e-01] [1.54824130e-01 4.32873559e-01 1.68882146e-01] [9.75319334e-01 2.84689947e-01 4.65450031e-01] [2.46806664e-02 7.15310053e-01 5.34549969e-01] [2.00029893e-01 9.05008598e-01 8.44426729e-01] [7.99970107e-01 9.49914019e-02 1.55573271e-01] [0.00000000e+00 1.00000000e+00 1.10139000e-16] [2.75058030e-01 3.88890881e-01 9.28869032e-01] [7.24941970e-01 6.11109119e-01 7.11309684e-02] [8.80291408e-01 4.92918447e-01 2.16070605e-01] [1.19708592e-01 5.07081553e-01 7.83929395e-01] [6.70247699e-01 3.42609119e-01 5.76438497e-01] [3.29752301e-01 6.57390881e-01 4.23561503e-01] [7.83083322e-01 6.50674713e-01 4.45327359e-01] [2.16916678e-01 3.49325287e-01 5.54672641e-01] [8.37148717e-02 3.49963931e-01 2.66163932e-01] [9.16285128e-01 6.50036069e-01 7.33836068e-01] [3.98368981e-01 4.92666838e-01 2.31802731e-01] [6.01631019e-01 5.07333162e-01 7.68197269e-01] [9.56875649e-01 1.82071670e-01 2.65807797e-01] [4.31243509e-02 8.17928330e-01 7.34192203e-01] [6.79172873e-01 1.35248508e-01 3.02243094e-02] [3.20827127e-01 8.64751492e-01 9.69775691e-01] [6.00320741e-01 5.20552559e-02 3.02737948e-01] [3.99679259e-01 9.47944744e-01 6.97262052e-01] [9.56996114e-01 2.13009548e-01 5.97647713e-01] [4.30038856e-02 7.86990452e-01 4.02352287e-01]] cellpar = Cell([[5.67276478310769, -0.15464050330159007, 0.4487184973382375], [-0.3885720675913275, 15.985998521690208, -0.1429488465505455], [1.8470673108947044, -2.5930267541285525, 7.648803321060089]]) forces = [[-6.08765055e-08 -5.15155161e-08 -9.26763739e-09] [ 6.08765055e-08 5.15155161e-08 9.26763739e-09] [-1.45775458e-07 -4.69845267e-08 -3.78106103e-07] [ 1.45775458e-07 4.69845267e-08 3.78106103e-07] [ 3.85771806e-08 2.80061451e-08 1.87775760e-07] [-3.85771806e-08 -2.80061451e-08 -1.87775760e-07] [-1.56410712e-07 -9.44540009e-08 4.70919140e-08] [ 1.56410712e-07 9.44540009e-08 -4.70919140e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.37050656e-07 2.53712138e-07 7.12331497e-08] [ 2.37050656e-07 -2.53712138e-07 -7.12331497e-08] [ 6.44822686e-08 4.56426508e-08 -2.87315365e-07] [-6.44822686e-08 -4.56426508e-08 2.87315365e-07] [ 1.38411276e-08 -1.67782964e-07 -2.84101231e-07] [-1.38411276e-08 1.67782964e-07 2.84101231e-07] [-1.57169732e-07 -1.54584500e-07 -1.28799512e-07] [ 1.57169732e-07 1.54584500e-07 1.28799512e-07] [-2.05941556e-07 -2.13162444e-07 4.49542372e-08] [ 2.05941556e-07 2.13162444e-07 -4.49542372e-08] [-3.94534743e-09 -7.86786134e-08 -1.44961994e-07] [ 3.94534743e-09 7.86786134e-08 1.44961994e-07] [ 3.58731505e-08 3.00468156e-07 1.91922786e-07] [-3.58731505e-08 -3.00468156e-07 -1.91922786e-07] [-1.38760048e-07 -1.49896554e-07 -2.94031404e-08] [ 1.38760048e-07 1.49896554e-07 2.94031404e-08] [-6.22285924e-08 1.17170758e-07 1.82888990e-08] [ 6.22285924e-08 -1.17170758e-07 -1.82888990e-08] [-2.32814580e-07 -6.96109371e-08 -8.57974192e-08] [ 2.32814580e-07 6.96109371e-08 8.57974192e-08]] stress = [ 1.74012926e-05 1.73837967e-05 1.73832001e-05 1.48416353e-09 3.15880932e-10 -2.64904147e-09] energy per atom = -27.910969133001128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0