element(s): ['N', 'O'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7939', '0.58596682', '0.97222508', '126.6975', '0.23828438', '0.12511969', '0.20101465', '0.16010558', '0.89661593', '0.24269826'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.76171562 0.12511969 0.03726973] [0.83989442 0.89661593 0.91740732]] spacegroup = 14 cell = [[6.0126, 0, 0], [0, 3.981, 0], [2.7960640567941, 0, 5.9842036086938]] ========================================= Step Time Energy fmax BFGS: 0 14:18:03 -25.830205 9.216380 BFGS: 1 14:18:03 -26.951681 5.583830 BFGS: 2 14:18:03 -27.174818 2.474852 BFGS: 3 14:18:03 -27.270702 1.180724 BFGS: 4 14:18:03 -27.291172 1.556949 BFGS: 5 14:18:03 -27.321911 0.782326 BFGS: 6 14:18:03 -27.417896 0.462355 BFGS: 7 14:18:03 -27.497620 0.702530 BFGS: 8 14:18:03 -27.605097 4.947376 BFGS: 9 14:18:04 -25.893865 1.036169 BFGS: 10 14:18:04 -26.231535 11.982266 BFGS: 11 14:18:04 -27.346739 19.083396 BFGS: 12 14:18:04 -27.768495 10.649207 BFGS: 13 14:18:04 -28.859638 9.484641 BFGS: 14 14:18:04 -26.300441 3.564168 BFGS: 15 14:18:04 -26.148469 2.986233 BFGS: 16 14:18:04 -26.382437 1.539231 BFGS: 17 14:18:04 -26.353432 2.728872 BFGS: 18 14:18:04 -26.422443 0.459123 BFGS: 19 14:18:05 -26.426015 0.182758 BFGS: 20 14:18:05 -26.428501 0.203601 BFGS: 21 14:18:05 -26.433382 0.414027 BFGS: 22 14:18:05 -26.459096 0.563066 BFGS: 23 14:18:05 -26.479202 0.547847 BFGS: 24 14:18:05 -26.481075 0.091697 BFGS: 25 14:18:05 -26.482102 0.163168 BFGS: 26 14:18:05 -26.482894 0.225413 BFGS: 27 14:18:05 -26.483901 0.222098 BFGS: 28 14:18:05 -26.485653 0.119536 BFGS: 29 14:18:05 -26.486791 0.124209 BFGS: 30 14:18:05 -26.487579 0.168233 BFGS: 31 14:18:05 -26.488894 0.175499 BFGS: 32 14:18:05 -26.491217 0.167896 BFGS: 33 14:18:05 -26.495043 0.174120 BFGS: 34 14:18:06 -26.498864 0.368740 BFGS: 35 14:18:06 -26.499471 0.120109 BFGS: 36 14:18:06 -26.502963 0.247912 BFGS: 37 14:18:06 -26.504608 0.294090 BFGS: 38 14:18:06 -26.505661 0.290273 BFGS: 39 14:18:06 -26.509314 0.038765 BFGS: 40 14:18:06 -26.509418 0.050326 BFGS: 41 14:18:06 -26.509618 0.038049 BFGS: 42 14:18:06 -26.510100 0.037439 BFGS: 43 14:18:06 -26.510375 0.040516 BFGS: 44 14:18:06 -26.510826 0.040180 BFGS: 45 14:18:06 -26.511493 0.043174 BFGS: 46 14:18:06 -26.512689 0.056736 BFGS: 47 14:18:06 -26.514241 0.078984 BFGS: 48 14:18:06 -26.516057 0.110973 BFGS: 49 14:18:06 -26.518005 0.137988 BFGS: 50 14:18:06 -26.519579 0.123223 BFGS: 51 14:18:06 -26.521727 0.205443 BFGS: 52 14:18:06 -26.523619 0.216980 BFGS: 53 14:18:06 -26.525840 0.234379 BFGS: 54 14:18:06 -26.528500 0.208448 BFGS: 55 14:18:06 -26.532089 0.048289 BFGS: 56 14:18:07 -26.533939 0.146184 BFGS: 57 14:18:07 -26.535277 0.094097 BFGS: 58 14:18:07 -26.536241 0.067833 BFGS: 59 14:18:07 -26.537819 0.086813 BFGS: 60 14:18:07 -26.536594 0.040396 BFGS: 61 14:18:07 -26.539121 0.024725 BFGS: 62 14:18:07 -26.536778 0.057383 BFGS: 63 14:18:07 -26.536874 0.028694 BFGS: 64 14:18:07 -26.538366 0.072939 BFGS: 65 14:18:07 -26.539050 0.031477 BFGS: 66 14:18:07 -26.536308 0.067930 BFGS: 67 14:18:07 -26.536702 0.029834 BFGS: 68 14:18:07 -26.535879 0.114200 BFGS: 69 14:18:07 -26.539164 0.036473 BFGS: 70 14:18:07 -26.536250 0.059286 BFGS: 71 14:18:07 -26.536667 0.028436 BFGS: 72 14:18:07 -26.536126 0.100477 BFGS: 73 14:18:07 -26.539331 0.032889 BFGS: 74 14:18:07 -26.536453 0.041748 BFGS: 75 14:18:07 -26.536790 0.023909 BFGS: 76 14:18:07 -26.535984 0.105912 BFGS: 77 14:18:07 -26.539318 0.039105 BFGS: 78 14:18:07 -26.536367 0.050014 BFGS: 79 14:18:07 -26.536761 0.026387 BFGS: 80 14:18:07 -26.536369 0.101174 BFGS: 81 14:18:08 -26.539427 0.033601 BFGS: 82 14:18:08 -26.536542 0.040187 BFGS: 83 14:18:08 -26.536882 0.023871 BFGS: 84 14:18:08 -26.536143 0.103534 BFGS: 85 14:18:08 -26.539381 0.039726 BFGS: 86 14:18:08 -26.536407 0.050593 BFGS: 87 14:18:08 -26.536820 0.026564 BFGS: 88 14:18:08 -26.536470 0.099685 BFGS: 89 14:18:08 -26.539510 0.033240 BFGS: 90 14:18:08 -26.536625 0.038030 BFGS: 91 14:18:08 -26.536967 0.023406 BFGS: 92 14:18:08 -26.535927 0.101376 BFGS: 93 14:18:08 -26.539432 0.041799 BFGS: 94 14:18:08 -26.536461 0.049840 BFGS: 95 14:18:08 -26.536887 0.024899 BFGS: 96 14:18:08 -26.537897 0.124398 BFGS: 97 14:18:08 -26.536949 0.077138 BFGS: 98 14:18:08 -26.539482 0.043998 BFGS: 99 14:18:08 -26.537052 0.037305 BFGS: 100 14:18:08 -26.537253 0.042115 BFGS: 101 14:18:08 -26.533753 0.094551 BFGS: 102 14:18:08 -26.539102 0.063667 BFGS: 103 14:18:08 -26.536592 0.023202 BFGS: 104 14:18:08 -26.537103 0.037172 BFGS: 105 14:18:08 -26.533460 0.093722 BFGS: 106 14:18:08 -26.539054 0.115616 BFGS: 107 14:18:08 -26.533775 0.293505 BFGS: 108 14:18:08 -26.536619 0.030987 BFGS: 109 14:18:09 -26.539289 0.084274 BFGS: 110 14:18:09 -26.537135 0.046108 BFGS: 111 14:18:09 -26.537455 0.052766 BFGS: 112 14:18:09 -26.532680 0.081152 BFGS: 113 14:18:09 -26.539096 0.066119 BFGS: 114 14:18:09 -26.536824 0.022053 BFGS: 115 14:18:09 -26.537373 0.041379 BFGS: 116 14:18:09 -26.532838 0.073356 BFGS: 117 14:18:09 -26.539271 0.065305 BFGS: 118 14:18:09 -26.536829 0.025238 BFGS: 119 14:18:09 -26.537397 0.043077 BFGS: 120 14:18:09 -26.533761 0.155881 BFGS: 121 14:18:09 -26.539336 0.072714 BFGS: 122 14:18:09 -26.536788 0.028052 BFGS: 123 14:18:09 -26.537401 0.038012 BFGS: 124 14:18:09 -26.534059 0.157135 BFGS: 125 14:18:09 -26.539425 0.070883 BFGS: 126 14:18:09 -26.536827 0.031865 BFGS: 127 14:18:09 -26.537454 0.034972 BFGS: 128 14:18:09 -26.534164 0.163655 BFGS: 129 14:18:09 -26.539470 0.070095 BFGS: 130 14:18:09 -26.536876 0.036295 BFGS: 131 14:18:09 -26.537523 0.032570 BFGS: 132 14:18:09 -26.534179 0.171145 BFGS: 133 14:18:09 -26.539501 0.069838 BFGS: 134 14:18:09 -26.536929 0.041335 BFGS: 135 14:18:09 -26.537599 0.030461 BFGS: 136 14:18:09 -26.534151 0.179651 BFGS: 137 14:18:09 -26.539527 0.069809 BFGS: 138 14:18:09 -26.536984 0.046956 BFGS: 139 14:18:09 -26.537680 0.028575 BFGS: 140 14:18:09 -26.534100 0.189296 BFGS: 141 14:18:09 -26.539550 0.069924 BFGS: 142 14:18:09 -26.537043 0.053123 BFGS: 143 14:18:09 -26.537767 0.026935 BFGS: 144 14:18:09 -26.534031 0.200182 BFGS: 145 14:18:09 -26.539570 0.070160 BFGS: 146 14:18:09 -26.537104 0.059789 BFGS: 147 14:18:09 -26.537859 0.025597 BFGS: 148 14:18:09 -26.533946 0.212389 BFGS: 149 14:18:09 -26.539588 0.070514 BFGS: 150 14:18:10 -26.537169 0.066899 BFGS: 151 14:18:10 -26.537956 0.024622 BFGS: 152 14:18:10 -26.533845 0.225984 BFGS: 153 14:18:10 -26.539602 0.070990 BFGS: 154 14:18:10 -26.537238 0.074385 BFGS: 155 14:18:10 -26.540258 0.024493 BFGS: 156 14:18:10 -26.537895 0.026826 BFGS: 157 14:18:10 -26.538031 0.023687 BFGS: 158 14:18:10 -26.533891 0.234031 BFGS: 159 14:18:10 -26.539680 0.075191 BFGS: 160 14:18:10 -26.537413 0.074456 BFGS: 161 14:18:10 -26.540318 0.033158 BFGS: 162 14:18:10 -26.538145 0.025637 BFGS: 163 14:18:10 -26.540399 0.027600 BFGS: 164 14:18:10 -26.540451 0.026170 BFGS: 165 14:18:10 -26.538844 0.053618 BFGS: 166 14:18:10 -26.539054 0.055319 BFGS: 167 14:18:10 -26.539724 0.055796 BFGS: 168 14:18:10 -26.542378 0.060234 BFGS: 169 14:18:10 -26.542457 0.053401 BFGS: 170 14:18:10 -26.540166 0.050961 BFGS: 171 14:18:10 -26.542482 0.056381 BFGS: 172 14:18:10 -26.542500 0.060667 BFGS: 173 14:18:10 -26.542576 0.104649 BFGS: 174 14:18:10 -26.542585 0.100975 BFGS: 175 14:18:10 -26.540285 0.068725 BFGS: 176 14:18:10 -26.540333 0.078127 BFGS: 177 14:18:10 -26.541867 0.177377 BFGS: 178 14:18:10 -26.542569 0.104966 BFGS: 179 14:18:10 -26.540023 0.030516 BFGS: 180 14:18:10 -26.540326 0.057612 BFGS: 181 14:18:10 -26.540081 0.243512 BFGS: 182 14:18:10 -26.542582 0.097110 BFGS: 183 14:18:10 -26.539844 0.019524 BFGS: 184 14:18:10 -26.540331 0.044264 BFGS: 185 14:18:11 -26.538114 0.260657 BFGS: 186 14:18:11 -26.542619 0.086170 BFGS: 187 14:18:11 -26.539785 0.017064 BFGS: 188 14:18:11 -26.540366 0.036107 BFGS: 189 14:18:11 -26.538812 0.206365 BFGS: 190 14:18:11 -26.542726 0.073982 BFGS: 191 14:18:11 -26.539826 0.017085 BFGS: 192 14:18:11 -26.540420 0.030325 BFGS: 193 14:18:11 -26.538789 0.185391 BFGS: 194 14:18:11 -26.542790 0.064669 BFGS: 195 14:18:11 -26.539869 0.017749 BFGS: 196 14:18:11 -26.540481 0.027168 BFGS: 197 14:18:11 -26.538714 0.168701 BFGS: 198 14:18:11 -26.542837 0.056584 BFGS: 199 14:18:11 -26.539912 0.018930 BFGS: 200 14:18:11 -26.540541 0.024505 BFGS: 201 14:18:11 -26.538610 0.155222 BFGS: 202 14:18:11 -26.542873 0.049374 BFGS: 203 14:18:11 -26.539954 0.020513 BFGS: 204 14:18:11 -26.540599 0.022066 BFGS: 205 14:18:11 -26.538486 0.144255 BFGS: 206 14:18:11 -26.542902 0.042931 BFGS: 207 14:18:11 -26.539995 0.022377 BFGS: 208 14:18:11 -26.540654 0.019823 BFGS: 209 14:18:11 -26.538346 0.135274 BFGS: 210 14:18:11 -26.542925 0.037160 BFGS: 211 14:18:11 -26.540035 0.024419 BFGS: 212 14:18:11 -26.540706 0.019010 BFGS: 213 14:18:11 -26.538298 0.126425 BFGS: 214 14:18:11 -26.542946 0.032081 BFGS: 215 14:18:11 -26.540071 0.026654 BFGS: 216 14:18:11 -26.540754 0.020106 BFGS: 217 14:18:11 -26.538252 0.118976 BFGS: 218 14:18:11 -26.542965 0.027629 BFGS: 219 14:18:11 -26.540106 0.029082 BFGS: 220 14:18:11 -26.540798 0.021855 BFGS: 221 14:18:11 -26.538185 0.112988 BFGS: 222 14:18:12 -26.542980 0.028808 BFGS: 223 14:18:12 -26.540140 0.031512 BFGS: 224 14:18:12 -26.540840 0.024002 BFGS: 225 14:18:12 -26.538093 0.108292 BFGS: 226 14:18:12 -26.542991 0.031457 BFGS: 227 14:18:12 -26.540172 0.033912 BFGS: 228 14:18:12 -26.540879 0.026374 BFGS: 229 14:18:12 -26.537972 0.104815 BFGS: 230 14:18:12 -26.542999 0.033949 BFGS: 231 14:18:12 -26.540204 0.036262 BFGS: 232 14:18:12 -26.540917 0.028859 BFGS: 233 14:18:12 -26.537816 0.102554 BFGS: 234 14:18:12 -26.543001 0.036313 BFGS: 235 14:18:12 -26.540237 0.038550 BFGS: 236 14:18:12 -26.540955 0.031390 BFGS: 237 14:18:12 -26.537616 0.101562 BFGS: 238 14:18:12 -26.542999 0.038575 BFGS: 239 14:18:12 -26.540270 0.040765 BFGS: 240 14:18:12 -26.540992 0.034023 BFGS: 241 14:18:12 -26.537364 0.101934 BFGS: 242 14:18:12 -26.542991 0.040754 BFGS: 243 14:18:12 -26.540305 0.042903 BFGS: 244 14:18:12 -26.541031 0.036634 BFGS: 245 14:18:12 -26.537051 0.103795 BFGS: 246 14:18:12 -26.542978 0.042867 BFGS: 247 14:18:12 -26.540342 0.044966 BFGS: 248 14:18:12 -26.541070 0.039178 BFGS: 249 14:18:12 -26.536666 0.107285 BFGS: 250 14:18:12 -26.542957 0.044927 BFGS: 251 14:18:12 -26.540383 0.046963 BFGS: 252 14:18:12 -26.541112 0.041652 BFGS: 253 14:18:12 -26.536200 0.112547 BFGS: 254 14:18:12 -26.542931 0.046947 BFGS: 255 14:18:12 -26.540426 0.048915 BFGS: 256 14:18:12 -26.541156 0.044062 BFGS: 257 14:18:12 -26.535644 0.119724 BFGS: 258 14:18:12 -26.542897 0.048943 BFGS: 259 14:18:12 -26.540474 0.050852 BFGS: 260 14:18:12 -26.541202 0.046427 BFGS: 261 14:18:12 -26.534984 0.128974 BFGS: 262 14:18:12 -26.542856 0.050942 BFGS: 263 14:18:12 -26.540527 0.052824 BFGS: 264 14:18:13 -26.541251 0.048787 BFGS: 265 14:18:13 -26.534207 0.140509 BFGS: 266 14:18:13 -26.542808 0.052987 BFGS: 267 14:18:13 -26.540583 0.054913 BFGS: 268 14:18:13 -26.543537 0.040267 BFGS: 269 14:18:13 -26.541146 0.052473 BFGS: 270 14:18:13 -26.541269 0.051339 BFGS: 271 14:18:13 -26.532864 0.181500 BFGS: 272 14:18:13 -26.542832 0.053564 BFGS: 273 14:18:13 -26.540712 0.056653 BFGS: 274 14:18:13 -26.543522 0.047487 BFGS: 275 14:18:13 -26.541166 0.054225 BFGS: 276 14:18:13 -26.541317 0.052937 BFGS: 277 14:18:13 -26.532598 0.189737 BFGS: 278 14:18:13 -26.542820 0.055140 BFGS: 279 14:18:13 -26.540766 0.057587 BFGS: 280 14:18:13 -26.543518 0.049597 BFGS: 281 14:18:13 -26.541207 0.055493 BFGS: 282 14:18:13 -26.543571 0.044991 BFGS: 283 14:18:13 -26.541327 0.054223 BFGS: 284 14:18:13 -26.543591 0.042385 BFGS: 285 14:18:13 -26.543606 0.041486 BFGS: 286 14:18:13 -26.541576 0.053233 BFGS: 287 14:18:13 -26.541666 0.025870 BFGS: 288 14:18:13 -26.541756 0.025193 BFGS: 289 14:18:13 -26.544226 0.043539 BFGS: 290 14:18:13 -26.544276 0.026124 BFGS: 291 14:18:13 -26.542063 0.043939 BFGS: 292 14:18:13 -26.544338 0.025426 BFGS: 293 14:18:13 -26.544371 0.022903 BFGS: 294 14:18:13 -26.541886 0.027374 BFGS: 295 14:18:13 -26.542038 0.026624 BFGS: 296 14:18:13 -26.543239 0.048613 BFGS: 297 14:18:13 -26.544285 0.035911 BFGS: 298 14:18:13 -26.541464 0.029628 BFGS: 299 14:18:13 -26.541861 0.033017 BFGS: 300 14:18:13 -26.543589 0.038694 BFGS: 301 14:18:13 -26.542166 0.031137 BFGS: 302 14:18:13 -26.544233 0.038648 BFGS: 303 14:18:13 -26.544389 0.033070 BFGS: 304 14:18:13 -26.541609 0.032854 BFGS: 305 14:18:14 -26.541924 0.027266 BFGS: 306 14:18:14 -26.543562 0.044579 BFGS: 307 14:18:14 -26.544424 0.032208 BFGS: 308 14:18:14 -26.541340 0.036098 BFGS: 309 14:18:14 -26.541815 0.027242 BFGS: 310 14:18:14 -26.543715 0.045634 BFGS: 311 14:18:14 -26.542134 0.031560 BFGS: 312 14:18:14 -26.544299 0.039404 BFGS: 313 14:18:14 -26.544441 0.029157 BFGS: 314 14:18:14 -26.541923 0.025485 BFGS: 315 14:18:14 -26.542071 0.026753 BFGS: 316 14:18:14 -26.543251 0.048654 BFGS: 317 14:18:14 -26.544259 0.040315 BFGS: 318 14:18:14 -26.541451 0.034740 BFGS: 319 14:18:14 -26.541870 0.025097 BFGS: 320 14:18:14 -26.543616 0.048835 BFGS: 321 14:18:14 -26.542191 0.031065 BFGS: 322 14:18:14 -26.544235 0.041567 BFGS: 323 14:18:14 -26.544396 0.035430 BFGS: 324 14:18:14 -26.541569 0.032903 BFGS: 325 14:18:14 -26.541910 0.024423 BFGS: 326 14:18:14 -26.543579 0.049420 BFGS: 327 14:18:14 -26.544455 0.029045 BFGS: 328 14:18:14 -26.541550 0.031449 BFGS: 329 14:18:14 -26.541918 0.025337 BFGS: 330 14:18:14 -26.543543 0.049404 BFGS: 331 14:18:14 -26.544449 0.031477 BFGS: 332 14:18:14 -26.541396 0.033366 BFGS: 333 14:18:14 -26.541842 0.024739 BFGS: 334 14:18:14 -26.543662 0.048793 BFGS: 335 14:18:14 -26.542173 0.030830 BFGS: 336 14:18:14 -26.544279 0.041056 BFGS: 337 14:18:14 -26.544436 0.033645 BFGS: 338 14:18:14 -26.541744 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0.122424 BFGS: 9802 14:23:18 -26.567339 0.057385 BFGS: 9803 14:23:18 -26.567489 0.057574 BFGS: 9804 14:23:18 -26.564247 0.145773 BFGS: 9805 14:23:18 -26.569728 0.085703 BFGS: 9806 14:23:18 -26.566509 0.077957 BFGS: 9807 14:23:19 -26.566805 0.064241 BFGS: 9808 14:23:19 -26.568113 0.104179 BFGS: 9809 14:23:19 -26.567031 0.059202 BFGS: 9810 14:23:19 -26.567208 0.057813 BFGS: 9811 14:23:19 -26.566049 0.125463 BFGS: 9812 14:23:19 -26.567384 0.057390 BFGS: 9813 14:23:19 -26.567531 0.057775 BFGS: 9814 14:23:19 -26.563954 0.149147 BFGS: 9815 14:23:19 -26.569590 0.088584 BFGS: 9816 14:23:19 -26.566418 0.082863 BFGS: 9817 14:23:19 -26.566738 0.067059 BFGS: 9818 14:23:19 -26.568400 0.101251 BFGS: 9819 14:23:19 -26.566975 0.059801 BFGS: 9820 14:23:19 -26.567158 0.058072 BFGS: 9821 14:23:19 -26.566327 0.122305 BFGS: 9822 14:23:19 -26.567339 0.057363 BFGS: 9823 14:23:19 -26.567489 0.057539 BFGS: 9824 14:23:19 -26.564242 0.145622 BFGS: 9825 14:23:19 -26.569729 0.085616 BFGS: 9826 14:23:19 -26.566510 0.077992 BFGS: 9827 14:23:19 -26.566806 0.064258 BFGS: 9828 14:23:19 -26.568107 0.104127 BFGS: 9829 14:23:19 -26.567032 0.059200 BFGS: 9830 14:23:19 -26.567208 0.057801 BFGS: 9831 14:23:19 -26.566041 0.125381 BFGS: 9832 14:23:19 -26.567384 0.057365 BFGS: 9833 14:23:19 -26.567531 0.057740 BFGS: 9834 14:23:19 -26.563945 0.149038 BFGS: 9835 14:23:19 -26.569589 0.088532 BFGS: 9836 14:23:19 -26.566417 0.082971 BFGS: 9837 14:23:19 -26.566737 0.067121 BFGS: 9838 14:23:19 -26.568398 0.101166 BFGS: 9839 14:23:19 -26.566975 0.059812 BFGS: 9840 14:23:19 -26.567158 0.058066 BFGS: 9841 14:23:19 -26.566323 0.122185 BFGS: 9842 14:23:19 -26.567339 0.057342 BFGS: 9843 14:23:19 -26.567489 0.057505 BFGS: 9844 14:23:19 -26.564238 0.145471 BFGS: 9845 14:23:19 -26.569730 0.085529 BFGS: 9846 14:23:19 -26.566511 0.078026 BFGS: 9847 14:23:19 -26.566806 0.064274 BFGS: 9848 14:23:19 -26.568101 0.104074 BFGS: 9849 14:23:20 -26.567032 0.059198 BFGS: 9850 14:23:20 -26.567208 0.057788 BFGS: 9851 14:23:20 -26.566034 0.125298 BFGS: 9852 14:23:20 -26.567385 0.057341 BFGS: 9853 14:23:20 -26.567532 0.057706 BFGS: 9854 14:23:20 -26.563937 0.148928 BFGS: 9855 14:23:20 -26.569588 0.088480 BFGS: 9856 14:23:20 -26.566417 0.083078 BFGS: 9857 14:23:20 -26.566737 0.067182 BFGS: 9858 14:23:20 -26.568396 0.101082 BFGS: 9859 14:23:20 -26.566975 0.059823 BFGS: 9860 14:23:20 -26.567158 0.058061 BFGS: 9861 14:23:20 -26.566319 0.122067 BFGS: 9862 14:23:20 -26.567339 0.057321 BFGS: 9863 14:23:20 -26.567489 0.057471 BFGS: 9864 14:23:20 -26.564233 0.145321 BFGS: 9865 14:23:20 -26.569731 0.085444 BFGS: 9866 14:23:20 -26.566512 0.078061 BFGS: 9867 14:23:20 -26.566807 0.064291 BFGS: 9868 14:23:20 -26.568095 0.104021 BFGS: 9869 14:23:20 -26.567033 0.059197 BFGS: 9870 14:23:20 -26.567209 0.057775 BFGS: 9871 14:23:20 -26.566027 0.125215 BFGS: 9872 14:23:20 -26.567385 0.057316 BFGS: 9873 14:23:20 -26.567533 0.057671 BFGS: 9874 14:23:20 -26.563928 0.148818 BFGS: 9875 14:23:20 -26.569587 0.088428 BFGS: 9876 14:23:20 -26.566417 0.083185 BFGS: 9877 14:23:20 -26.566737 0.067243 BFGS: 9878 14:23:20 -26.568394 0.100998 BFGS: 9879 14:23:20 -26.566975 0.059833 BFGS: 9880 14:23:20 -26.567157 0.058055 BFGS: 9881 14:23:20 -26.566316 0.121949 BFGS: 9882 14:23:20 -26.567339 0.057300 BFGS: 9883 14:23:20 -26.567489 0.057437 BFGS: 9884 14:23:20 -26.564228 0.145171 BFGS: 9885 14:23:20 -26.569731 0.085359 BFGS: 9886 14:23:20 -26.566512 0.078096 BFGS: 9887 14:23:20 -26.566807 0.064308 BFGS: 9888 14:23:20 -26.568089 0.103968 BFGS: 9889 14:23:20 -26.567033 0.059195 BFGS: 9890 14:23:20 -26.567209 0.057762 BFGS: 9891 14:23:20 -26.566019 0.125132 BFGS: 9892 14:23:20 -26.567386 0.057291 BFGS: 9893 14:23:20 -26.567533 0.057637 BFGS: 9894 14:23:20 -26.563920 0.148709 BFGS: 9895 14:23:20 -26.569586 0.088377 BFGS: 9896 14:23:20 -26.566416 0.083291 BFGS: 9897 14:23:20 -26.566736 0.067304 BFGS: 9898 14:23:20 -26.568392 0.100914 BFGS: 9899 14:23:20 -26.566974 0.059844 BFGS: 9900 14:23:20 -26.567157 0.058050 BFGS: 9901 14:23:20 -26.566312 0.121831 BFGS: 9902 14:23:20 -26.567338 0.057279 BFGS: 9903 14:23:20 -26.567489 0.057404 BFGS: 9904 14:23:20 -26.564224 0.145022 BFGS: 9905 14:23:20 -26.569732 0.085274 BFGS: 9906 14:23:20 -26.566513 0.078131 BFGS: 9907 14:23:20 -26.566808 0.064324 BFGS: 9908 14:23:21 -26.568083 0.103914 BFGS: 9909 14:23:21 -26.567034 0.059194 BFGS: 9910 14:23:21 -26.567210 0.057749 BFGS: 9911 14:23:21 -26.566012 0.125049 BFGS: 9912 14:23:21 -26.567386 0.057267 BFGS: 9913 14:23:21 -26.567534 0.057602 BFGS: 9914 14:23:21 -26.563912 0.148599 BFGS: 9915 14:23:21 -26.569585 0.088325 BFGS: 9916 14:23:21 -26.566416 0.083397 BFGS: 9917 14:23:21 -26.566736 0.067364 BFGS: 9918 14:23:21 -26.568390 0.100831 BFGS: 9919 14:23:21 -26.566974 0.059854 BFGS: 9920 14:23:21 -26.567157 0.058045 BFGS: 9921 14:23:21 -26.566309 0.121714 BFGS: 9922 14:23:21 -26.567338 0.057258 BFGS: 9923 14:23:21 -26.567489 0.057370 BFGS: 9924 14:23:21 -26.564220 0.144874 BFGS: 9925 14:23:21 -26.569733 0.085191 BFGS: 9926 14:23:21 -26.566514 0.078167 BFGS: 9927 14:23:21 -26.566808 0.064341 BFGS: 9928 14:23:21 -26.568078 0.103860 BFGS: 9929 14:23:21 -26.567034 0.059192 BFGS: 9930 14:23:21 -26.567210 0.057736 BFGS: 9931 14:23:21 -26.566005 0.124965 BFGS: 9932 14:23:21 -26.567386 0.057242 BFGS: 9933 14:23:21 -26.567534 0.057568 BFGS: 9934 14:23:21 -26.563904 0.148489 BFGS: 9935 14:23:21 -26.569584 0.088273 BFGS: 9936 14:23:21 -26.566416 0.083502 BFGS: 9937 14:23:21 -26.566736 0.067423 BFGS: 9938 14:23:21 -26.568388 0.100748 BFGS: 9939 14:23:21 -26.566974 0.059864 BFGS: 9940 14:23:21 -26.567157 0.058039 BFGS: 9941 14:23:21 -26.566305 0.121597 BFGS: 9942 14:23:21 -26.567338 0.057237 BFGS: 9943 14:23:21 -26.567489 0.057337 BFGS: 9944 14:23:21 -26.564215 0.144727 BFGS: 9945 14:23:21 -26.569734 0.085108 BFGS: 9946 14:23:21 -26.566515 0.078202 BFGS: 9947 14:23:21 -26.566809 0.064358 BFGS: 9948 14:23:21 -26.568072 0.103805 BFGS: 9949 14:23:21 -26.567034 0.059190 BFGS: 9950 14:23:21 -26.567211 0.057723 BFGS: 9951 14:23:21 -26.565998 0.124881 BFGS: 9952 14:23:21 -26.567387 0.057217 BFGS: 9953 14:23:21 -26.567535 0.057533 BFGS: 9954 14:23:21 -26.563896 0.148378 BFGS: 9955 14:23:21 -26.569583 0.088221 BFGS: 9956 14:23:21 -26.566415 0.083607 BFGS: 9957 14:23:21 -26.566736 0.067483 BFGS: 9958 14:23:21 -26.568386 0.100665 BFGS: 9959 14:23:21 -26.566974 0.059875 BFGS: 9960 14:23:21 -26.567157 0.058034 BFGS: 9961 14:23:21 -26.566302 0.121481 BFGS: 9962 14:23:21 -26.567338 0.057217 BFGS: 9963 14:23:21 -26.567489 0.057304 BFGS: 9964 14:23:21 -26.564211 0.144581 BFGS: 9965 14:23:21 -26.569734 0.085025 BFGS: 9966 14:23:21 -26.566515 0.078238 BFGS: 9967 14:23:22 -26.566809 0.064374 BFGS: 9968 14:23:22 -26.568066 0.103750 BFGS: 9969 14:23:22 -26.567035 0.059189 BFGS: 9970 14:23:22 -26.567211 0.057710 BFGS: 9971 14:23:22 -26.565991 0.124797 BFGS: 9972 14:23:22 -26.567387 0.057193 BFGS: 9973 14:23:22 -26.567535 0.057499 BFGS: 9974 14:23:22 -26.563888 0.148268 BFGS: 9975 14:23:22 -26.569582 0.088169 BFGS: 9976 14:23:22 -26.566415 0.083710 BFGS: 9977 14:23:22 -26.566735 0.067541 BFGS: 9978 14:23:22 -26.568384 0.100582 BFGS: 9979 14:23:22 -26.566974 0.059885 BFGS: 9980 14:23:22 -26.567157 0.058029 BFGS: 9981 14:23:22 -26.566299 0.121366 BFGS: 9982 14:23:22 -26.567338 0.057196 BFGS: 9983 14:23:22 -26.567489 0.057271 BFGS: 9984 14:23:22 -26.564207 0.144435 BFGS: 9985 14:23:22 -26.569735 0.084944 BFGS: 9986 14:23:22 -26.566516 0.078274 BFGS: 9987 14:23:22 -26.566810 0.064391 BFGS: 9988 14:23:22 -26.568061 0.103694 BFGS: 9989 14:23:22 -26.567035 0.059187 BFGS: 9990 14:23:22 -26.567212 0.057697 BFGS: 9991 14:23:22 -26.565984 0.124713 BFGS: 9992 14:23:22 -26.567388 0.057168 BFGS: 9993 14:23:22 -26.567536 0.057465 BFGS: 9994 14:23:22 -26.563880 0.148158 BFGS: 9995 14:23:22 -26.569581 0.088116 BFGS: 9996 14:23:22 -26.566415 0.083813 BFGS: 9997 14:23:22 -26.566735 0.067600 BFGS: 9998 14:23:22 -26.568382 0.100500 BFGS: 9999 14:23:22 -26.566973 0.059895 BFGS: 10000 14:23:23 -26.567157 0.058023 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04123651721457298 eV/Angstrom Maximum stress component: 0.0029450550906448395 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.75617726 0.29936818 0.06158295] [0.24382274 0.79936818 0.43841705] [0.24382274 0.70063182 0.93841705] [0.75617726 0.20063182 0.56158295] [0.75846577 0.99749869 0.98519736] [0.24153423 0.49749869 0.51480264] [0.24153423 0.00250131 0.01480264] [0.75846577 0.50250131 0.48519736]] cellpar = Cell([[7.528821872995207, -5.827817761018676e-17, 1.1502449070348841], [4.9286808818359676e-17, 3.72007569398877, -5.409229821349517e-17], [3.7371800011117835, -1.447598534129783e-16, 5.829666174595591]]) forces = [[-0.00149125 -0.03682668 -0.03958799] [ 0.00149125 -0.03682668 0.03958799] [ 0.00149125 0.03682668 0.03958799] [-0.00149125 0.03682668 -0.03958799] [-0.00217198 0.04123652 0.04046629] [ 0.00217198 0.04123652 -0.04046629] [ 0.00217198 -0.04123652 -0.04046629] [-0.00217198 -0.04123652 0.04046629]] stress = [-5.12076994e-04 2.94505509e-03 5.08797018e-04 -1.45360676e-20 7.03324184e-04 1.30150324e-20] energy per atom = -3.225041635790287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0