element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 13:05:58 -186.998171 3.546824 BFGS: 1 13:05:58 -172.233572 20.207075 BFGS: 2 13:05:58 -188.082699 2.479632 BFGS: 3 13:05:58 -188.383052 2.755615 BFGS: 4 13:05:58 -188.740994 2.895314 BFGS: 5 13:05:58 -189.077026 3.136417 BFGS: 6 13:05:58 -189.379398 3.306696 BFGS: 7 13:05:58 -189.670967 3.288974 BFGS: 8 13:05:58 -192.138712 7.114841 BFGS: 9 13:05:58 -192.788534 5.871855 BFGS: 10 13:05:58 -193.291208 5.016318 BFGS: 11 13:05:58 -189.754245 10.664574 BFGS: 12 13:05:58 -191.666927 9.649951 BFGS: 13 13:05:58 -190.467612 3.681083 BFGS: 14 13:05:58 -191.259530 4.941057 BFGS: 15 13:05:58 -193.241292 6.047329 BFGS: 16 13:05:58 -194.196335 2.203658 BFGS: 17 13:05:58 -194.309430 3.018606 BFGS: 18 13:05:58 -194.406916 2.888776 BFGS: 19 13:05:58 -194.720784 2.681714 BFGS: 20 13:05:58 -195.025710 2.554255 BFGS: 21 13:05:58 -195.330556 2.459749 BFGS: 22 13:05:58 -195.636775 2.382719 BFGS: 23 13:05:58 -195.944146 2.317097 BFGS: 24 13:05:58 -196.251930 2.260210 BFGS: 25 13:05:58 -196.559152 2.210777 BFGS: 26 13:05:59 -196.864733 2.186550 BFGS: 27 13:05:59 -197.167583 2.193571 BFGS: 28 13:05:59 -197.466700 2.262795 BFGS: 29 13:05:59 -197.761246 2.341244 BFGS: 30 13:05:59 -198.050598 2.405991 BFGS: 31 13:05:59 -198.334359 2.457414 BFGS: 32 13:05:59 -198.612347 2.496158 BFGS: 33 13:05:59 -198.884555 2.523077 BFGS: 34 13:05:59 -199.151107 2.539171 BFGS: 35 13:05:59 -199.412220 2.545524 BFGS: 36 13:05:59 -199.668161 2.543253 BFGS: 37 13:05:59 -199.919220 2.533462 BFGS: 38 13:05:59 -200.165695 2.517210 BFGS: 39 13:05:59 -200.407870 2.495489 BFGS: 40 13:05:59 -200.646018 2.469212 BFGS: 41 13:05:59 -200.880389 2.439202 BFGS: 42 13:05:59 -201.111213 2.406196 BFGS: 43 13:05:59 -201.338699 2.370847 BFGS: 44 13:05:59 -201.563040 2.333724 BFGS: 45 13:05:59 -201.784408 2.295326 BFGS: 46 13:05:59 -202.002960 2.256081 BFGS: 47 13:05:59 -202.218840 2.216353 BFGS: 48 13:05:59 -202.432177 2.176453 BFGS: 49 13:05:59 -202.643090 2.136642 BFGS: 50 13:05:59 -202.851685 2.097134 BFGS: 51 13:05:59 -203.058061 2.058106 BFGS: 52 13:05:59 -203.262307 2.019700 BFGS: 53 13:05:59 -203.464506 1.988469 BFGS: 54 13:05:59 -203.664734 1.984551 BFGS: 55 13:05:59 -203.863063 1.980201 BFGS: 56 13:05:59 -204.059556 1.975429 BFGS: 57 13:05:59 -204.254275 1.970249 BFGS: 58 13:05:59 -204.447276 1.964676 BFGS: 59 13:05:59 -204.638611 1.958726 BFGS: 60 13:05:59 -204.828330 1.952418 BFGS: 61 13:06:00 -205.016477 1.945769 BFGS: 62 13:06:00 -205.203094 1.938796 BFGS: 63 13:06:00 -205.388221 1.931515 BFGS: 64 13:06:00 -205.571894 1.923944 BFGS: 65 13:06:00 -205.754149 1.916098 BFGS: 66 13:06:00 -205.935015 1.907993 BFGS: 67 13:06:00 -206.114525 1.899644 BFGS: 68 13:06:00 -206.292705 1.891066 BFGS: 69 13:06:00 -206.469581 1.882271 BFGS: 70 13:06:00 -206.645180 1.873275 BFGS: 71 13:06:00 -206.819523 1.864089 BFGS: 72 13:06:00 -206.992634 1.854727 BFGS: 73 13:06:00 -207.164531 1.845199 BFGS: 74 13:06:00 -207.335236 1.835517 BFGS: 75 13:06:00 -207.504766 1.825693 BFGS: 76 13:06:00 -207.673139 1.815736 BFGS: 77 13:06:00 -207.840371 1.805656 BFGS: 78 13:06:00 -208.006478 1.795463 BFGS: 79 13:06:00 -208.171476 1.785165 BFGS: 80 13:06:00 -208.335378 1.774772 BFGS: 81 13:06:00 -208.498198 1.764291 BFGS: 82 13:06:00 -208.659948 1.753730 BFGS: 83 13:06:00 -208.820643 1.743096 BFGS: 84 13:06:00 -208.980292 1.732397 BFGS: 85 13:06:00 -209.138908 1.721640 BFGS: 86 13:06:00 -209.296502 1.710830 BFGS: 87 13:06:00 -209.453084 1.699973 BFGS: 88 13:06:00 -209.608665 1.689077 BFGS: 89 13:06:00 -209.763254 1.678145 BFGS: 90 13:06:00 -209.916861 1.667184 BFGS: 91 13:06:00 -210.069496 1.656198 BFGS: 92 13:06:00 -210.221166 1.645194 BFGS: 93 13:06:00 -210.371881 1.634177 BFGS: 94 13:06:00 -210.521648 1.623152 BFGS: 95 13:06:00 -210.670477 1.612125 BFGS: 96 13:06:00 -210.818374 1.601098 BFGS: 97 13:06:01 -210.965347 1.590078 BFGS: 98 13:06:01 -211.111403 1.579066 BFGS: 99 13:06:01 -211.256550 1.568068 BFGS: 100 13:06:01 -211.400794 1.557086 BFGS: 101 13:06:01 -211.544141 1.546123 BFGS: 102 13:06:01 -211.686600 1.535182 BFGS: 103 13:06:01 -211.828176 1.524266 BFGS: 104 13:06:01 -211.968875 1.513377 BFGS: 105 13:06:01 -212.108704 1.502518 BFGS: 106 13:06:01 -212.247668 1.491689 BFGS: 107 13:06:01 -212.385775 1.480894 BFGS: 108 13:06:01 -212.523029 1.470134 BFGS: 109 13:06:01 -212.659436 1.459411 BFGS: 110 13:06:01 -212.795003 1.448725 BFGS: 111 13:06:01 -212.929735 1.438079 BFGS: 112 13:06:01 -213.063637 1.427474 BFGS: 113 13:06:01 -213.196716 1.416911 BFGS: 114 13:06:01 -213.328976 1.406390 BFGS: 115 13:06:01 -213.460422 1.395913 BFGS: 116 13:06:01 -213.591061 1.385481 BFGS: 117 13:06:01 -213.720898 1.375095 BFGS: 118 13:06:01 -213.849937 1.364756 BFGS: 119 13:06:01 -213.978185 1.354464 BFGS: 120 13:06:01 -214.105645 1.344222 BFGS: 121 13:06:01 -214.232324 1.334028 BFGS: 122 13:06:01 -214.358226 1.323885 BFGS: 123 13:06:01 -214.483355 1.313792 BFGS: 124 13:06:01 -214.607718 1.303751 BFGS: 125 13:06:01 -214.731319 1.293761 BFGS: 126 13:06:01 -214.854163 1.283822 BFGS: 127 13:06:01 -214.976254 1.273936 BFGS: 128 13:06:01 -215.097598 1.264102 BFGS: 129 13:06:01 -215.218200 1.254322 BFGS: 130 13:06:01 -215.338063 1.244593 BFGS: 131 13:06:01 -215.457193 1.234918 BFGS: 132 13:06:01 -215.575594 1.225297 BFGS: 133 13:06:01 -215.693272 1.215728 BFGS: 134 13:06:02 -215.810230 1.206213 BFGS: 135 13:06:02 -215.926474 1.196751 BFGS: 136 13:06:02 -216.042008 1.187342 BFGS: 137 13:06:02 -216.156837 1.177987 BFGS: 138 13:06:02 -216.270964 1.168685 BFGS: 139 13:06:02 -216.384395 1.159437 BFGS: 140 13:06:02 -216.497135 1.150242 BFGS: 141 13:06:02 -216.609187 1.141100 BFGS: 142 13:06:02 -216.720556 1.132011 BFGS: 143 13:06:02 -216.831247 1.122976 BFGS: 144 13:06:02 -216.941264 1.113993 BFGS: 145 13:06:02 -217.050612 1.105064 BFGS: 146 13:06:02 -217.159294 1.096187 BFGS: 147 13:06:02 -217.267316 1.087363 BFGS: 148 13:06:02 -217.374681 1.078592 BFGS: 149 13:06:02 -217.481395 1.069874 BFGS: 150 13:06:02 -217.587460 1.061208 BFGS: 151 13:06:02 -217.692882 1.052595 BFGS: 152 13:06:02 -217.797665 1.044034 BFGS: 153 13:06:02 -217.901813 1.035525 BFGS: 154 13:06:02 -218.005331 1.027069 BFGS: 155 13:06:02 -218.108222 1.018665 BFGS: 156 13:06:02 -218.210491 1.010314 BFGS: 157 13:06:02 -218.312142 1.002014 BFGS: 158 13:06:02 -218.413180 0.993766 BFGS: 159 13:06:02 -218.513607 0.985571 BFGS: 160 13:06:02 -218.613430 0.977427 BFGS: 161 13:06:02 -218.712651 0.969336 BFGS: 162 13:06:02 -218.811274 0.961296 BFGS: 163 13:06:02 -218.909305 0.953308 BFGS: 164 13:06:02 -219.006747 0.945372 BFGS: 165 13:06:02 -219.103603 0.937488 BFGS: 166 13:06:02 -219.199879 0.929656 BFGS: 167 13:06:02 -219.295578 0.921875 BFGS: 168 13:06:02 -219.390704 0.914146 BFGS: 169 13:06:02 -219.485261 0.906469 BFGS: 170 13:06:02 -219.579252 0.898844 BFGS: 171 13:06:03 -219.672683 0.891270 BFGS: 172 13:06:03 -219.765557 0.883747 BFGS: 173 13:06:03 -219.857877 0.876276 BFGS: 174 13:06:03 -219.949648 0.868857 BFGS: 175 13:06:03 -220.040873 0.861489 BFGS: 176 13:06:03 -220.131556 0.854172 BFGS: 177 13:06:03 -220.221701 0.846907 BFGS: 178 13:06:03 -220.311312 0.839693 BFGS: 179 13:06:03 -220.400392 0.832530 BFGS: 180 13:06:03 -220.488946 0.825419 BFGS: 181 13:06:03 -220.576976 0.818358 BFGS: 182 13:06:03 -220.664486 0.811349 BFGS: 183 13:06:03 -220.751481 0.804391 BFGS: 184 13:06:03 -220.837963 0.797483 BFGS: 185 13:06:03 -220.923936 0.790627 BFGS: 186 13:06:03 -221.009404 0.783821 BFGS: 187 13:06:03 -221.094369 0.777065 BFGS: 188 13:06:03 -221.178837 0.770360 BFGS: 189 13:06:03 -221.262809 0.763706 BFGS: 190 13:06:03 -221.346290 0.757101 BFGS: 191 13:06:03 -221.429282 0.750547 BFGS: 192 13:06:03 -221.511789 0.744043 BFGS: 193 13:06:03 -221.593815 0.737589 BFGS: 194 13:06:03 -221.675362 0.731184 BFGS: 195 13:06:03 -221.756433 0.724831 BFGS: 196 13:06:03 -221.837033 0.718534 BFGS: 197 13:06:03 -221.917164 0.712299 BFGS: 198 13:06:03 -221.996830 0.706132 BFGS: 199 13:06:03 -222.076035 0.700037 BFGS: 200 13:06:03 -222.154782 0.694021 BFGS: 201 13:06:03 -222.233075 0.688087 BFGS: 202 13:06:03 -222.310918 0.682238 BFGS: 203 13:06:03 -222.388315 0.676479 BFGS: 204 13:06:03 -222.465270 0.670813 BFGS: 205 13:06:03 -222.541789 0.665241 BFGS: 206 13:06:03 -222.617874 0.659766 BFGS: 207 13:06:03 -222.693531 0.654390 BFGS: 208 13:06:04 -222.768763 0.649115 BFGS: 209 13:06:04 -222.843576 0.643940 BFGS: 210 13:06:04 -222.917974 0.638868 BFGS: 211 13:06:04 -222.991962 0.633898 BFGS: 212 13:06:04 -223.065545 0.629029 BFGS: 213 13:06:04 -223.138727 0.624263 BFGS: 214 13:06:04 -223.211513 0.619597 BFGS: 215 13:06:04 -223.283909 0.615031 BFGS: 216 13:06:04 -223.355918 0.610563 BFGS: 217 13:06:04 -223.427546 0.606192 BFGS: 218 13:06:04 -223.498798 0.601914 BFGS: 219 13:06:04 -223.569678 0.597729 BFGS: 220 13:06:04 -223.640192 0.593642 BFGS: 221 13:06:04 -223.710346 0.589661 BFGS: 222 13:06:04 -223.780145 0.585793 BFGS: 223 13:06:04 -223.849596 0.582046 BFGS: 224 13:06:04 -223.918705 0.578425 BFGS: 225 13:06:04 -223.987478 0.574934 BFGS: 226 13:06:04 -224.055924 0.571575 BFGS: 227 13:06:04 -224.124049 0.568349 BFGS: 228 13:06:04 -224.191861 0.565255 BFGS: 229 13:06:04 -224.259367 0.562292 BFGS: 230 13:06:04 -224.326577 0.559457 BFGS: 231 13:06:04 -224.393497 0.556745 BFGS: 232 13:06:04 -224.460136 0.554152 BFGS: 233 13:06:04 -224.526502 0.551670 BFGS: 234 13:06:04 -224.592605 0.549293 BFGS: 235 13:06:04 -224.658452 0.547012 BFGS: 236 13:06:04 -224.724052 0.544816 BFGS: 237 13:06:04 -224.789414 0.542697 BFGS: 238 13:06:04 -224.854546 0.540641 BFGS: 239 13:06:04 -224.919457 0.538637 BFGS: 240 13:06:04 -224.984156 0.536670 BFGS: 241 13:06:04 -225.048650 0.534727 BFGS: 242 13:06:04 -225.112947 0.532792 BFGS: 243 13:06:04 -225.177056 0.530847 BFGS: 244 13:06:04 -225.240984 0.528875 BFGS: 245 13:06:05 -225.304738 0.527613 BFGS: 246 13:06:05 -225.368325 0.526904 BFGS: 247 13:06:05 -225.431750 0.526309 BFGS: 248 13:06:05 -225.495019 0.525822 BFGS: 249 13:06:05 -225.558136 0.525439 BFGS: 250 13:06:05 -225.621107 0.525152 BFGS: 251 13:06:05 -225.683933 0.524954 BFGS: 252 13:06:05 -225.746616 0.524838 BFGS: 253 13:06:05 -225.809158 0.524793 BFGS: 254 13:06:05 -225.871558 0.524809 BFGS: 255 13:06:05 -225.933814 0.524876 BFGS: 256 13:06:05 -225.995923 0.524980 BFGS: 257 13:06:05 -226.057881 0.525110 BFGS: 258 13:06:05 -226.119680 0.525249 BFGS: 259 13:06:05 -226.181313 0.525384 BFGS: 260 13:06:05 -226.242770 0.525497 BFGS: 261 13:06:05 -226.304039 0.525570 BFGS: 262 13:06:05 -226.365106 0.525585 BFGS: 263 13:06:05 -226.425956 0.525521 BFGS: 264 13:06:05 -226.486570 0.525358 BFGS: 265 13:06:05 -226.546927 0.525072 BFGS: 266 13:06:05 -226.607007 0.524642 BFGS: 267 13:06:05 -226.666783 0.524041 BFGS: 268 13:06:05 -226.726229 0.523245 BFGS: 269 13:06:05 -226.785316 0.522227 BFGS: 270 13:06:05 -226.844013 0.520958 BFGS: 271 13:06:05 -226.902286 0.519411 BFGS: 272 13:06:05 -226.960099 0.517554 BFGS: 273 13:06:05 -227.017460 0.515387 BFGS: 274 13:06:05 -227.074572 0.512926 BFGS: 275 13:06:05 -227.131331 0.510111 BFGS: 276 13:06:05 -227.187800 0.506998 BFGS: 277 13:06:05 -227.243991 0.503585 BFGS: 278 13:06:05 -227.299896 0.499857 BFGS: 279 13:06:05 -227.355504 0.495797 BFGS: 280 13:06:05 -227.410801 0.491386 BFGS: 281 13:06:05 -227.465773 0.486606 BFGS: 282 13:06:05 -227.520407 0.481439 BFGS: 283 13:06:06 -227.574690 0.475868 BFGS: 284 13:06:06 -227.628611 0.469878 BFGS: 285 13:06:06 -227.682158 0.463452 BFGS: 286 13:06:06 -227.735325 0.456576 BFGS: 287 13:06:06 -227.788105 0.449234 BFGS: 288 13:06:06 -227.840495 0.441414 BFGS: 289 13:06:06 -227.892493 0.433103 BFGS: 290 13:06:06 -227.944103 0.424291 BFGS: 291 13:06:06 -227.995330 0.414967 BFGS: 292 13:06:06 -228.046187 0.405123 BFGS: 293 13:06:06 -228.096808 0.397611 BFGS: 294 13:06:06 -228.147332 0.393037 BFGS: 295 13:06:06 -228.197303 0.388664 BFGS: 296 13:06:06 -228.246819 0.384478 BFGS: 297 13:06:06 -228.295924 0.380469 BFGS: 298 13:06:06 -228.344637 0.376624 BFGS: 299 13:06:06 -228.392971 0.372932 BFGS: 300 13:06:06 -228.440933 0.369386 BFGS: 301 13:06:06 -228.488531 0.365977 BFGS: 302 13:06:06 -228.535772 0.362709 BFGS: 303 13:06:06 -228.582664 0.359580 BFGS: 304 13:06:06 -228.629214 0.356594 BFGS: 305 13:06:06 -228.675433 0.353751 BFGS: 306 13:06:06 -228.721331 0.351054 BFGS: 307 13:06:06 -228.766919 0.348504 BFGS: 308 13:06:06 -228.812209 0.346104 BFGS: 309 13:06:06 -228.857215 0.343855 BFGS: 310 13:06:06 -228.901950 0.341759 BFGS: 311 13:06:06 -228.946428 0.339817 BFGS: 312 13:06:06 -228.990666 0.338032 BFGS: 313 13:06:06 -229.034679 0.336405 BFGS: 314 13:06:06 -229.078483 0.334937 BFGS: 315 13:06:06 -229.122097 0.333628 BFGS: 316 13:06:06 -229.165537 0.332481 BFGS: 317 13:06:06 -229.208822 0.331495 BFGS: 318 13:06:06 -229.251970 0.330670 BFGS: 319 13:06:06 -229.295001 0.330007 BFGS: 320 13:06:06 -229.337934 0.329504 BFGS: 321 13:06:07 -229.380788 0.329161 BFGS: 322 13:06:07 -229.423584 0.328977 BFGS: 323 13:06:07 -229.466339 0.328950 BFGS: 324 13:06:07 -229.509088 0.329075 BFGS: 325 13:06:07 -229.551864 0.329348 BFGS: 326 13:06:07 -229.594699 0.329761 BFGS: 327 13:06:07 -229.637625 0.330311 BFGS: 328 13:06:07 -229.680671 0.330991 BFGS: 329 13:06:07 -229.723868 0.331796 BFGS: 330 13:06:07 -229.767245 0.332718 BFGS: 331 13:06:07 -229.810829 0.333753 BFGS: 332 13:06:07 -229.854647 0.334892 BFGS: 333 13:06:07 -229.898726 0.336129 BFGS: 334 13:06:07 -229.943089 0.337456 BFGS: 335 13:06:07 -229.987760 0.338864 BFGS: 336 13:06:07 -230.032759 0.340345 BFGS: 337 13:06:07 -230.078106 0.341887 BFGS: 338 13:06:07 -230.123818 0.343480 BFGS: 339 13:06:07 -230.169910 0.345113 BFGS: 340 13:06:07 -230.216394 0.346772 BFGS: 341 13:06:07 -230.263280 0.348444 BFGS: 342 13:06:07 -230.310573 0.350111 BFGS: 343 13:06:07 -230.358276 0.351758 BFGS: 344 13:06:07 -230.406387 0.353366 BFGS: 345 13:06:07 -230.454899 0.354914 BFGS: 346 13:06:07 -230.503801 0.356380 BFGS: 347 13:06:07 -230.553075 0.357739 BFGS: 348 13:06:07 -230.602699 0.358966 BFGS: 349 13:06:07 -230.652640 0.360032 BFGS: 350 13:06:07 -230.702862 0.360905 BFGS: 351 13:06:07 -230.753318 0.361553 BFGS: 352 13:06:07 -230.803953 0.361941 BFGS: 353 13:06:07 -230.854701 0.362029 BFGS: 354 13:06:07 -230.905489 0.361779 BFGS: 355 13:06:07 -230.956250 0.361143 BFGS: 356 13:06:07 -231.006928 0.360065 BFGS: 357 13:06:07 -231.057459 0.358489 BFGS: 358 13:06:07 -231.107771 0.356356 BFGS: 359 13:06:08 -231.157781 0.353607 BFGS: 360 13:06:08 -231.207399 0.350175 BFGS: 361 13:06:08 -231.256523 0.345992 BFGS: 362 13:06:08 -231.305045 0.340986 BFGS: 363 13:06:08 -231.352840 0.335079 BFGS: 364 13:06:08 -231.399776 0.328187 BFGS: 365 13:06:08 -231.445707 0.320222 BFGS: 366 13:06:08 -231.490470 0.311090 BFGS: 367 13:06:08 -231.533891 0.300688 BFGS: 368 13:06:08 -231.575779 0.288909 BFGS: 369 13:06:08 -231.615923 0.275632 BFGS: 370 13:06:08 -231.654094 0.260731 BFGS: 371 13:06:08 -231.690042 0.244063 BFGS: 372 13:06:08 -231.723491 0.225473 BFGS: 373 13:06:08 -231.754061 0.204842 BFGS: 374 13:06:08 -231.781377 0.182046 BFGS: 375 13:06:08 -231.806437 0.174776 BFGS: 376 13:06:08 -231.830822 0.169639 BFGS: 377 13:06:08 -231.854595 0.164825 BFGS: 378 13:06:08 -231.877784 0.160562 BFGS: 379 13:06:08 -231.900582 0.158186 BFGS: 380 13:06:08 -231.923012 0.155804 BFGS: 381 13:06:08 -231.945220 0.154441 BFGS: 382 13:06:08 -231.967235 0.153073 BFGS: 383 13:06:08 -231.989056 0.151708 BFGS: 384 13:06:08 -232.010684 0.150349 BFGS: 385 13:06:08 -232.032121 0.148998 BFGS: 386 13:06:08 -232.053368 0.147658 BFGS: 387 13:06:08 -232.074427 0.146327 BFGS: 388 13:06:08 -232.095298 0.145008 BFGS: 389 13:06:08 -232.115984 0.143699 BFGS: 390 13:06:08 -232.136486 0.142400 BFGS: 391 13:06:08 -232.156805 0.141113 BFGS: 392 13:06:08 -232.176944 0.139836 BFGS: 393 13:06:08 -232.196902 0.138570 BFGS: 394 13:06:08 -232.216682 0.137314 BFGS: 395 13:06:08 -232.236285 0.136068 BFGS: 396 13:06:09 -232.255713 0.134833 BFGS: 397 13:06:09 -232.274967 0.133608 BFGS: 398 13:06:09 -232.294048 0.132394 BFGS: 399 13:06:09 -232.312958 0.131189 BFGS: 400 13:06:09 -232.331698 0.129995 BFGS: 401 13:06:09 -232.350269 0.128811 BFGS: 402 13:06:09 -232.368673 0.127636 BFGS: 403 13:06:09 -232.386912 0.126471 BFGS: 404 13:06:09 -232.404986 0.125316 BFGS: 405 13:06:09 -232.422897 0.124171 BFGS: 406 13:06:09 -232.440646 0.123036 BFGS: 407 13:06:09 -232.458234 0.121909 BFGS: 408 13:06:09 -232.475664 0.120793 BFGS: 409 13:06:09 -232.492935 0.119686 BFGS: 410 13:06:09 -232.510050 0.118588 BFGS: 411 13:06:09 -232.527009 0.117499 BFGS: 412 13:06:09 -232.543815 0.116424 BFGS: 413 13:06:09 -232.560470 0.115381 BFGS: 414 13:06:09 -232.576980 0.114394 BFGS: 415 13:06:09 -232.593356 0.113486 BFGS: 416 13:06:09 -232.609610 0.112676 BFGS: 417 13:06:09 -232.625758 0.111985 BFGS: 418 13:06:09 -232.641818 0.111433 BFGS: 419 13:06:09 -232.657811 0.111037 BFGS: 420 13:06:09 -232.673763 0.110816 BFGS: 421 13:06:09 -232.689698 0.110784 BFGS: 422 13:06:09 -232.705646 0.110958 BFGS: 423 13:06:09 -232.721644 0.111343 BFGS: 424 13:06:09 -232.737735 0.111947 BFGS: 425 13:06:09 -232.753963 0.112779 BFGS: 426 13:06:09 -232.770375 0.113851 BFGS: 427 13:06:09 -232.787022 0.115173 BFGS: 428 13:06:09 -232.803957 0.116758 BFGS: 429 13:06:09 -232.821236 0.118617 BFGS: 430 13:06:09 -232.838920 0.120763 BFGS: 431 13:06:09 -232.857071 0.123207 BFGS: 432 13:06:09 -232.875758 0.125962 BFGS: 433 13:06:09 -232.895051 0.129039 BFGS: 434 13:06:09 -232.915028 0.132449 BFGS: 435 13:06:10 -232.935767 0.136205 BFGS: 436 13:06:10 -232.957355 0.140817 BFGS: 437 13:06:10 -232.979881 0.148481 BFGS: 438 13:06:10 -233.003440 0.156799 BFGS: 439 13:06:10 -233.028132 0.165752 BFGS: 440 13:06:10 -233.054061 0.175319 BFGS: 441 13:06:10 -233.081336 0.185466 BFGS: 442 13:06:10 -233.110067 0.196157 BFGS: 443 13:06:10 -233.140369 0.207344 BFGS: 444 13:06:10 -233.172354 0.218970 BFGS: 445 13:06:10 -233.206137 0.230967 BFGS: 446 13:06:10 -233.241823 0.243253 BFGS: 447 13:06:10 -233.279511 0.255730 BFGS: 448 13:06:10 -233.319285 0.268282 BFGS: 449 13:06:10 -233.361211 0.280765 BFGS: 450 13:06:10 -233.405325 0.293013 BFGS: 451 13:06:10 -233.451626 0.304825 BFGS: 452 13:06:10 -233.500068 0.315966 BFGS: 453 13:06:10 -233.550544 0.326161 BFGS: 454 13:06:10 -233.602876 0.335096 BFGS: 455 13:06:10 -233.656800 0.342410 BFGS: 456 13:06:10 -233.711957 0.347705 BFGS: 457 13:06:10 -233.767879 0.350541 BFGS: 458 13:06:10 -233.823987 0.350452 BFGS: 459 13:06:10 -233.879668 0.347007 BFGS: 460 13:06:10 -233.934351 0.339810 BFGS: 461 13:06:10 -233.987380 0.328351 BFGS: 462 13:06:10 -234.038009 0.312044 BFGS: 463 13:06:10 -234.085389 0.290229 BFGS: 464 13:06:10 -234.128567 0.262174 BFGS: 465 13:06:10 -234.166477 0.227063 BFGS: 466 13:06:10 -234.197932 0.183965 BFGS: 467 13:06:10 -234.221622 0.132432 BFGS: 468 13:06:10 -234.236100 0.079270 BFGS: 469 13:06:10 -234.239999 0.005893 BFGS: 470 13:06:10 -234.240000 0.002624 BFGS: 471 13:06:10 -234.240000 0.000052 BFGS: 472 13:06:11 -234.240000 0.000003 BFGS: 473 13:06:11 -234.240000 0.000000 Minimization converged after 473 steps. Maximum force component: 3.1541416392302485e-10 eV/Angstrom Maximum stress component: 8.262787458132169e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 2.72230551e-02] [1.00000000e+00 3.19902263e-32 4.72776945e-01] [6.66666667e-01 3.33333333e-01 3.60556388e-01] [6.66666667e-01 3.33333333e-01 8.06110278e-01] [3.33333333e-01 6.66666667e-01 6.93889722e-01] [3.33333333e-01 6.66666667e-01 1.39443612e-01] [0.00000000e+00 1.01119085e-16 9.72776945e-01] [3.88342398e-17 1.01119085e-16 5.27223055e-01] [6.66666667e-01 3.33333333e-01 3.06110278e-01] [6.66666667e-01 3.33333333e-01 8.60556388e-01] [3.33333333e-01 6.66666667e-01 6.39443612e-01] [3.33333333e-01 6.66666667e-01 1.93889722e-01] [9.69019759e-01 7.17106909e-01 2.69363443e-01] [2.82893091e-01 2.51912849e-01 2.69363443e-01] [7.48087151e-01 3.09802415e-02 2.69363443e-01] [7.17106909e-01 9.69019759e-01 2.30636557e-01] [2.51912849e-01 2.82893091e-01 2.30636557e-01] [3.09802415e-02 7.48087151e-01 2.30636557e-01] [6.35686425e-01 5.04402428e-02 6.02696776e-01] [9.49559757e-01 5.85246182e-01 6.02696776e-01] [4.14753818e-01 3.64313575e-01 6.02696776e-01] [3.83773576e-01 3.02353092e-01 5.63969890e-01] [9.18579516e-01 6.16226424e-01 5.63969890e-01] [6.97646908e-01 8.14204843e-02 5.63969890e-01] [3.02353092e-01 3.83773576e-01 9.36030110e-01] [6.16226424e-01 9.18579516e-01 9.36030110e-01] [8.14204843e-02 6.97646908e-01 9.36030110e-01] [5.04402428e-02 6.35686425e-01 8.97303224e-01] [5.85246182e-01 9.49559757e-01 8.97303224e-01] [3.64313575e-01 4.14753818e-01 8.97303224e-01] [3.09802415e-02 2.82893091e-01 7.30636557e-01] [7.17106909e-01 7.48087151e-01 7.30636557e-01] [2.51912849e-01 9.69019759e-01 7.30636557e-01] [2.82893091e-01 3.09802415e-02 7.69363443e-01] [7.48087151e-01 7.17106909e-01 7.69363443e-01] [9.69019759e-01 2.51912849e-01 7.69363443e-01] [6.97646908e-01 6.16226424e-01 6.39698903e-02] [3.83773576e-01 8.14204843e-02 6.39698903e-02] [9.18579516e-01 3.02353092e-01 6.39698903e-02] [9.49559757e-01 3.64313575e-01 1.02696776e-01] [4.14753818e-01 5.04402428e-02 1.02696776e-01] [6.35686425e-01 5.85246182e-01 1.02696776e-01] [3.64313575e-01 9.49559757e-01 3.97303224e-01] [5.04402428e-02 4.14753818e-01 3.97303224e-01] [5.85246182e-01 6.35686425e-01 3.97303224e-01] [6.16226424e-01 6.97646908e-01 4.36030110e-01] [8.14204843e-02 3.83773576e-01 4.36030110e-01] [3.02353092e-01 9.18579516e-01 4.36030110e-01]] cellpar = Cell([[14.40923543270455, 9.194110724519383e-17, 1.485428121958908e-31], [-7.204617716352275, 12.478763933832992, 1.7645374305267905e-31], [2.0430284035916903e-31, 1.1659775149927147e-30, 20.203461278186644]]) forces = [[-1.34550041e-42 -1.11034582e-41 -2.18250751e-10] [ 5.36588018e-42 1.16008512e-41 2.18250751e-10] [ 3.53638932e-42 -1.45852092e-41 -2.18250751e-10] [ 5.22229519e-42 1.16008512e-41 2.18250751e-10] [ 1.81336942e-42 -1.16008512e-41 -2.18250751e-10] [ 3.49927528e-42 1.25956372e-41 2.18250751e-10] [ 1.34550041e-42 1.11034582e-41 2.18250751e-10] [-5.36588018e-42 -1.16008512e-41 -2.18250751e-10] [-3.53638932e-42 1.45852092e-41 2.18250751e-10] [-5.22229519e-42 -1.16008512e-41 -2.18250751e-10] [-1.81336942e-42 1.16008512e-41 2.18250751e-10] [-3.49927528e-42 -1.25956372e-41 -2.18250751e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 5.70785824e-26 3.11694334e-10 3.15414164e-10] [-5.70785824e-26 -3.11694334e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 5.70785824e-26 3.11694334e-10 3.15414164e-10] [-5.70785824e-26 -3.11694334e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 3.12291883e-26 3.11694334e-10 3.15414164e-10] [-3.12291883e-26 -3.11694334e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-5.70785824e-26 -3.11694334e-10 -3.15414164e-10] [ 5.70785824e-26 3.11694334e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-5.70785824e-26 -3.11694334e-10 -3.15414164e-10] [ 5.70785824e-26 3.11694334e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10] [ 2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-2.69935211e-10 1.55847167e-10 -3.15414164e-10] [-5.70785824e-26 -3.11694334e-10 -3.15414164e-10] [ 5.70785824e-26 3.11694334e-10 3.15414164e-10] [ 2.69935211e-10 -1.55847167e-10 3.15414164e-10] [-2.69935211e-10 -1.55847167e-10 3.15414164e-10]] stress = [-5.97062087e-13 -5.97062087e-13 -8.26278746e-13 -2.67259887e-44 -1.23899421e-44 5.46741663e-29] energy per atom = -4.87999999459693 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 13:06:13 -176.908457 5.619205 BFGS: 1 13:06:13 -170.046353 11.108663 BFGS: 2 13:06:13 -179.992202 6.934925 BFGS: 3 13:06:13 -177.477892 4.067191 BFGS: 4 13:06:13 -177.851263 3.142024 BFGS: 5 13:06:13 -178.425889 3.590461 BFGS: 6 13:06:13 -178.825949 3.599003 BFGS: 7 13:06:13 -179.199848 3.596460 BFGS: 8 13:06:13 -179.572406 3.583693 BFGS: 9 13:06:13 -179.944632 3.566613 BFGS: 10 13:06:13 -180.316800 3.546856 BFGS: 11 13:06:13 -180.688785 3.525373 BFGS: 12 13:06:13 -181.060419 3.502715 BFGS: 13 13:06:13 -181.431545 3.479247 BFGS: 14 13:06:13 -181.802035 3.455221 BFGS: 15 13:06:14 -182.171802 3.430816 BFGS: 16 13:06:14 -182.540795 3.406162 BFGS: 17 13:06:14 -182.908998 3.381353 BFGS: 18 13:06:14 -183.276427 3.356456 BFGS: 19 13:06:14 -183.643123 3.331521 BFGS: 20 13:06:14 -184.009149 3.306581 BFGS: 21 13:06:14 -184.374585 3.281660 BFGS: 22 13:06:14 -184.739521 3.256777 BFGS: 23 13:06:14 -185.104054 3.231943 BFGS: 24 13:06:14 -185.468282 3.207170 BFGS: 25 13:06:14 -185.832298 3.182469 BFGS: 26 13:06:14 -186.196184 3.157851 BFGS: 27 13:06:14 -186.560009 3.133331 BFGS: 28 13:06:14 -186.923817 3.108927 BFGS: 29 13:06:14 -187.287628 3.084664 BFGS: 30 13:06:14 -187.651434 3.060566 BFGS: 31 13:06:14 -188.015193 3.036665 BFGS: 32 13:06:14 -188.378824 3.012997 BFGS: 33 13:06:14 -188.742210 2.989599 BFGS: 34 13:06:14 -189.105194 2.966510 BFGS: 35 13:06:14 -189.467572 2.943771 BFGS: 36 13:06:14 -189.829102 2.921422 BFGS: 37 13:06:14 -190.189498 2.899499 BFGS: 38 13:06:14 -190.548434 2.878036 BFGS: 39 13:06:14 -190.905555 2.857058 BFGS: 40 13:06:14 -191.260478 2.836586 BFGS: 41 13:06:14 -191.612807 2.816628 BFGS: 42 13:06:14 -191.962144 2.797185 BFGS: 43 13:06:14 -192.308100 2.778248 BFGS: 44 13:06:14 -192.650309 2.759797 BFGS: 45 13:06:14 -192.988440 2.741804 BFGS: 46 13:06:14 -193.322206 2.724232 BFGS: 47 13:06:14 -193.651372 2.707041 BFGS: 48 13:06:14 -193.975756 2.690184 BFGS: 49 13:06:14 -194.295235 2.673614 BFGS: 50 13:06:14 -194.609742 2.657284 BFGS: 51 13:06:14 -194.919259 2.641149 BFGS: 52 13:06:14 -195.223815 2.625166 BFGS: 53 13:06:15 -195.523479 2.609297 BFGS: 54 13:06:15 -195.818351 2.593507 BFGS: 55 13:06:15 -196.108559 2.577769 BFGS: 56 13:06:15 -196.394247 2.562056 BFGS: 57 13:06:15 -196.675575 2.546349 BFGS: 58 13:06:15 -196.952710 2.530632 BFGS: 59 13:06:15 -197.225822 2.514890 BFGS: 60 13:06:15 -197.495082 2.499113 BFGS: 61 13:06:15 -197.760658 2.483290 BFGS: 62 13:06:15 -198.022714 2.467419 BFGS: 63 13:06:15 -198.281405 2.451499 BFGS: 64 13:06:15 -198.536882 2.435530 BFGS: 65 13:06:15 -198.789287 2.419514 BFGS: 66 13:06:15 -199.038754 2.403454 BFGS: 67 13:06:15 -199.285409 2.387353 BFGS: 68 13:06:15 -199.529369 2.371216 BFGS: 69 13:06:15 -199.770744 2.355045 BFGS: 70 13:06:15 -200.009635 2.338847 BFGS: 71 13:06:15 -200.246138 2.322626 BFGS: 72 13:06:15 -200.480339 2.306388 BFGS: 73 13:06:15 -200.712320 2.290137 BFGS: 74 13:06:15 -200.942156 2.273879 BFGS: 75 13:06:15 -201.169916 2.257618 BFGS: 76 13:06:15 -201.395663 2.241361 BFGS: 77 13:06:15 -201.619458 2.225111 BFGS: 78 13:06:15 -201.841354 2.208874 BFGS: 79 13:06:15 -202.061402 2.192654 BFGS: 80 13:06:15 -202.279650 2.176455 BFGS: 81 13:06:15 -202.496140 2.160283 BFGS: 82 13:06:15 -202.710912 2.144141 BFGS: 83 13:06:15 -202.924005 2.128034 BFGS: 84 13:06:15 -203.135452 2.111965 BFGS: 85 13:06:15 -203.345286 2.095938 BFGS: 86 13:06:15 -203.553536 2.079957 BFGS: 87 13:06:15 -203.760231 2.064024 BFGS: 88 13:06:15 -203.965397 2.048144 BFGS: 89 13:06:15 -204.169059 2.032319 BFGS: 90 13:06:16 -204.371239 2.016552 BFGS: 91 13:06:16 -204.571960 2.000845 BFGS: 92 13:06:16 -204.771241 1.985201 BFGS: 93 13:06:16 -204.969102 1.969623 BFGS: 94 13:06:16 -205.165561 1.954113 BFGS: 95 13:06:16 -205.360636 1.938672 BFGS: 96 13:06:16 -205.554342 1.923303 BFGS: 97 13:06:16 -205.746696 1.908007 BFGS: 98 13:06:16 -205.937712 1.892787 BFGS: 99 13:06:16 -206.127405 1.877644 BFGS: 100 13:06:16 -206.315789 1.862579 BFGS: 101 13:06:16 -206.502876 1.847594 BFGS: 102 13:06:16 -206.688679 1.832691 BFGS: 103 13:06:16 -206.873210 1.817869 BFGS: 104 13:06:16 -207.056481 1.803132 BFGS: 105 13:06:16 -207.238504 1.788479 BFGS: 106 13:06:16 -207.419289 1.773912 BFGS: 107 13:06:16 -207.598847 1.759431 BFGS: 108 13:06:16 -207.777189 1.745039 BFGS: 109 13:06:16 -207.954324 1.730736 BFGS: 110 13:06:16 -208.130262 1.716525 BFGS: 111 13:06:16 -208.305013 1.702405 BFGS: 112 13:06:16 -208.478587 1.688377 BFGS: 113 13:06:16 -208.650992 1.674444 BFGS: 114 13:06:16 -208.822237 1.660605 BFGS: 115 13:06:16 -208.992332 1.646861 BFGS: 116 13:06:16 -209.161285 1.633213 BFGS: 117 13:06:16 -209.329104 1.619661 BFGS: 118 13:06:16 -209.495798 1.606206 BFGS: 119 13:06:16 -209.661376 1.592847 BFGS: 120 13:06:16 -209.825844 1.579585 BFGS: 121 13:06:16 -209.989212 1.566421 BFGS: 122 13:06:16 -210.151488 1.553354 BFGS: 123 13:06:16 -210.312679 1.540384 BFGS: 124 13:06:16 -210.472792 1.527511 BFGS: 125 13:06:16 -210.631837 1.514736 BFGS: 126 13:06:16 -210.789820 1.502057 BFGS: 127 13:06:17 -210.946748 1.489476 BFGS: 128 13:06:17 -211.102630 1.476991 BFGS: 129 13:06:17 -211.257473 1.464603 BFGS: 130 13:06:17 -211.411284 1.452311 BFGS: 131 13:06:17 -211.564071 1.440115 BFGS: 132 13:06:17 -211.715840 1.428015 BFGS: 133 13:06:17 -211.866599 1.416009 BFGS: 134 13:06:17 -212.016356 1.404099 BFGS: 135 13:06:17 -212.165116 1.392282 BFGS: 136 13:06:17 -212.312888 1.380560 BFGS: 137 13:06:17 -212.459678 1.368932 BFGS: 138 13:06:17 -212.605493 1.357396 BFGS: 139 13:06:17 -212.750341 1.345953 BFGS: 140 13:06:17 -212.894228 1.334603 BFGS: 141 13:06:17 -213.037161 1.323345 BFGS: 142 13:06:17 -213.179147 1.312179 BFGS: 143 13:06:17 -213.320193 1.301104 BFGS: 144 13:06:17 -213.460306 1.290120 BFGS: 145 13:06:17 -213.599493 1.279226 BFGS: 146 13:06:17 -213.737760 1.268422 BFGS: 147 13:06:17 -213.875114 1.257708 BFGS: 148 13:06:17 -214.011562 1.247082 BFGS: 149 13:06:17 -214.147110 1.236545 BFGS: 150 13:06:17 -214.281766 1.226096 BFGS: 151 13:06:17 -214.415535 1.215735 BFGS: 152 13:06:17 -214.548424 1.205460 BFGS: 153 13:06:17 -214.680440 1.195272 BFGS: 154 13:06:17 -214.811589 1.185170 BFGS: 155 13:06:17 -214.941877 1.175153 BFGS: 156 13:06:17 -215.071310 1.165220 BFGS: 157 13:06:17 -215.199895 1.155372 BFGS: 158 13:06:17 -215.327639 1.145608 BFGS: 159 13:06:17 -215.454546 1.135926 BFGS: 160 13:06:17 -215.580624 1.126326 BFGS: 161 13:06:17 -215.705878 1.116809 BFGS: 162 13:06:17 -215.830314 1.107372 BFGS: 163 13:06:17 -215.953939 1.098016 BFGS: 164 13:06:17 -216.076758 1.088740 BFGS: 165 13:06:18 -216.198777 1.079543 BFGS: 166 13:06:18 -216.320003 1.070425 BFGS: 167 13:06:18 -216.440439 1.061386 BFGS: 168 13:06:18 -216.560094 1.052423 BFGS: 169 13:06:18 -216.678971 1.043538 BFGS: 170 13:06:18 -216.797078 1.034729 BFGS: 171 13:06:18 -216.914419 1.025996 BFGS: 172 13:06:18 -217.030999 1.017338 BFGS: 173 13:06:18 -217.146826 1.008755 BFGS: 174 13:06:18 -217.261903 1.000248 BFGS: 175 13:06:18 -217.376237 0.991819 BFGS: 176 13:06:18 -217.489833 0.983467 BFGS: 177 13:06:18 -217.602697 0.975194 BFGS: 178 13:06:18 -217.714834 0.967000 BFGS: 179 13:06:18 -217.826250 0.958885 BFGS: 180 13:06:18 -217.936950 0.950849 BFGS: 181 13:06:18 -218.046940 0.942891 BFGS: 182 13:06:18 -218.156225 0.935011 BFGS: 183 13:06:18 -218.264810 0.927208 BFGS: 184 13:06:18 -218.372702 0.919483 BFGS: 185 13:06:18 -218.479905 0.911834 BFGS: 186 13:06:18 -218.586426 0.904259 BFGS: 187 13:06:18 -218.692268 0.896760 BFGS: 188 13:06:18 -218.797439 0.889333 BFGS: 189 13:06:18 -218.901942 0.881979 BFGS: 190 13:06:18 -219.005784 0.874696 BFGS: 191 13:06:18 -219.108969 0.867482 BFGS: 192 13:06:18 -219.211504 0.860338 BFGS: 193 13:06:18 -219.313392 0.853260 BFGS: 194 13:06:18 -219.414640 0.846248 BFGS: 195 13:06:18 -219.515252 0.839301 BFGS: 196 13:06:18 -219.615234 0.832417 BFGS: 197 13:06:18 -219.714591 0.825594 BFGS: 198 13:06:18 -219.813327 0.818833 BFGS: 199 13:06:18 -219.911451 0.812136 BFGS: 200 13:06:18 -220.008966 0.805500 BFGS: 201 13:06:18 -220.105878 0.798922 BFGS: 202 13:06:18 -220.202192 0.792401 BFGS: 203 13:06:19 -220.297913 0.785935 BFGS: 204 13:06:19 -220.393045 0.779522 BFGS: 205 13:06:19 -220.487593 0.773160 BFGS: 206 13:06:19 -220.581562 0.766847 BFGS: 207 13:06:19 -220.674957 0.760582 BFGS: 208 13:06:19 -220.767782 0.754363 BFGS: 209 13:06:19 -220.860041 0.748188 BFGS: 210 13:06:19 -220.951739 0.742055 BFGS: 211 13:06:19 -221.042881 0.735962 BFGS: 212 13:06:19 -221.133470 0.729907 BFGS: 213 13:06:19 -221.223511 0.723889 BFGS: 214 13:06:19 -221.313008 0.717905 BFGS: 215 13:06:19 -221.401965 0.711953 BFGS: 216 13:06:19 -221.490386 0.706031 BFGS: 217 13:06:19 -221.578275 0.700138 BFGS: 218 13:06:19 -221.665635 0.694271 BFGS: 219 13:06:19 -221.752471 0.688429 BFGS: 220 13:06:19 -221.838786 0.682609 BFGS: 221 13:06:19 -221.924583 0.676809 BFGS: 222 13:06:19 -222.009866 0.671027 BFGS: 223 13:06:19 -222.094638 0.665262 BFGS: 224 13:06:19 -222.178902 0.659510 BFGS: 225 13:06:19 -222.262661 0.653771 BFGS: 226 13:06:19 -222.345919 0.648041 BFGS: 227 13:06:19 -222.428678 0.642320 BFGS: 228 13:06:19 -222.510940 0.636604 BFGS: 229 13:06:19 -222.592708 0.630892 BFGS: 230 13:06:19 -222.673984 0.625181 BFGS: 231 13:06:19 -222.754771 0.619470 BFGS: 232 13:06:19 -222.835071 0.613756 BFGS: 233 13:06:19 -222.914885 0.608037 BFGS: 234 13:06:19 -222.994215 0.602585 BFGS: 235 13:06:19 -223.073063 0.599056 BFGS: 236 13:06:19 -223.151429 0.595533 BFGS: 237 13:06:19 -223.229316 0.592017 BFGS: 238 13:06:19 -223.306725 0.588511 BFGS: 239 13:06:19 -223.383658 0.585016 BFGS: 240 13:06:19 -223.460116 0.581537 BFGS: 241 13:06:20 -223.536101 0.578073 BFGS: 242 13:06:20 -223.611616 0.574628 BFGS: 243 13:06:20 -223.686664 0.571202 BFGS: 244 13:06:20 -223.761246 0.567797 BFGS: 245 13:06:20 -223.835366 0.564413 BFGS: 246 13:06:20 -223.909025 0.561051 BFGS: 247 13:06:20 -223.982226 0.557711 BFGS: 248 13:06:20 -224.054974 0.554395 BFGS: 249 13:06:20 -224.127316 0.551145 BFGS: 250 13:06:20 -224.199226 0.547972 BFGS: 251 13:06:20 -224.270730 0.544855 BFGS: 252 13:06:20 -224.341825 0.541817 BFGS: 253 13:06:20 -224.412526 0.538851 BFGS: 254 13:06:20 -224.482836 0.535967 BFGS: 255 13:06:20 -224.552768 0.533163 BFGS: 256 13:06:20 -224.622329 0.530444 BFGS: 257 13:06:20 -224.691529 0.527810 BFGS: 258 13:06:20 -224.760378 0.525265 BFGS: 259 13:06:20 -224.828886 0.522808 BFGS: 260 13:06:20 -224.897063 0.520442 BFGS: 261 13:06:20 -224.964920 0.518168 BFGS: 262 13:06:20 -225.032469 0.515986 BFGS: 263 13:06:20 -225.099719 0.513897 BFGS: 264 13:06:20 -225.166683 0.511900 BFGS: 265 13:06:20 -225.233373 0.509996 BFGS: 266 13:06:20 -225.299800 0.508184 BFGS: 267 13:06:20 -225.365976 0.506464 BFGS: 268 13:06:20 -225.431913 0.504833 BFGS: 269 13:06:20 -225.497623 0.503290 BFGS: 270 13:06:20 -225.563117 0.501833 BFGS: 271 13:06:20 -225.628409 0.500458 BFGS: 272 13:06:20 -225.693508 0.499163 BFGS: 273 13:06:20 -225.758426 0.497943 BFGS: 274 13:06:20 -225.823173 0.496793 BFGS: 275 13:06:20 -225.887759 0.495708 BFGS: 276 13:06:20 -225.952194 0.494682 BFGS: 277 13:06:20 -226.016485 0.493707 BFGS: 278 13:06:20 -226.080639 0.492777 BFGS: 279 13:06:21 -226.144663 0.491882 BFGS: 280 13:06:21 -226.208560 0.491013 BFGS: 281 13:06:21 -226.272333 0.490159 BFGS: 282 13:06:21 -226.335984 0.489310 BFGS: 283 13:06:21 -226.399512 0.488454 BFGS: 284 13:06:21 -226.462914 0.487577 BFGS: 285 13:06:21 -226.526186 0.486665 BFGS: 286 13:06:21 -226.589321 0.485704 BFGS: 287 13:06:21 -226.652310 0.484679 BFGS: 288 13:06:21 -226.715143 0.483572 BFGS: 289 13:06:21 -226.777806 0.482369 BFGS: 290 13:06:21 -226.840285 0.481055 BFGS: 291 13:06:21 -226.902563 0.479616 BFGS: 292 13:06:21 -226.964621 0.478035 BFGS: 293 13:06:21 -227.026440 0.476298 BFGS: 294 13:06:21 -227.087998 0.474387 BFGS: 295 13:06:21 -227.149274 0.472286 BFGS: 296 13:06:21 -227.210244 0.469980 BFGS: 297 13:06:21 -227.270883 0.467450 BFGS: 298 13:06:21 -227.331168 0.464682 BFGS: 299 13:06:21 -227.391075 0.461658 BFGS: 300 13:06:21 -227.450580 0.458365 BFGS: 301 13:06:21 -227.509659 0.454788 BFGS: 302 13:06:21 -227.568290 0.450914 BFGS: 303 13:06:21 -227.626456 0.446729 BFGS: 304 13:06:21 -227.684136 0.442224 BFGS: 305 13:06:21 -227.741317 0.437389 BFGS: 306 13:06:21 -227.797987 0.432216 BFGS: 307 13:06:21 -227.854138 0.426699 BFGS: 308 13:06:21 -227.909766 0.420835 BFGS: 309 13:06:21 -227.964872 0.414622 BFGS: 310 13:06:21 -228.019461 0.408061 BFGS: 311 13:06:21 -228.073545 0.401154 BFGS: 312 13:06:21 -228.127138 0.393907 BFGS: 313 13:06:21 -228.180264 0.386327 BFGS: 314 13:06:21 -228.232949 0.378425 BFGS: 315 13:06:21 -228.285226 0.370215 BFGS: 316 13:06:21 -228.337245 0.364645 BFGS: 317 13:06:21 -228.389129 0.362682 BFGS: 318 13:06:22 -228.440727 0.361048 BFGS: 319 13:06:22 -228.492183 0.359480 BFGS: 320 13:06:22 -228.543417 0.358127 BFGS: 321 13:06:22 -228.594516 0.356848 BFGS: 322 13:06:22 -228.645440 0.355731 BFGS: 323 13:06:22 -228.696244 0.354700 BFGS: 324 13:06:22 -228.746910 0.353804 BFGS: 325 13:06:22 -228.797475 0.353002 BFGS: 326 13:06:22 -228.847934 0.352320 BFGS: 327 13:06:22 -228.898315 0.351734 BFGS: 328 13:06:22 -228.948620 0.351258 BFGS: 329 13:06:22 -228.998869 0.350875 BFGS: 330 13:06:22 -229.049070 0.350593 BFGS: 331 13:06:22 -229.099240 0.350398 BFGS: 332 13:06:22 -229.149386 0.350292 BFGS: 333 13:06:22 -229.199522 0.350262 BFGS: 334 13:06:22 -229.249659 0.350292 BFGS: 335 13:06:22 -229.299811 0.350377 BFGS: 336 13:06:22 -229.349989 0.350516 BFGS: 337 13:06:22 -229.400207 0.350700 BFGS: 338 13:06:22 -229.450473 0.350924 BFGS: 339 13:06:22 -229.500797 0.351177 BFGS: 340 13:06:22 -229.551185 0.351449 BFGS: 341 13:06:22 -229.601641 0.351728 BFGS: 342 13:06:22 -229.652167 0.352003 BFGS: 343 13:06:22 -229.702764 0.352258 BFGS: 344 13:06:22 -229.753427 0.352481 BFGS: 345 13:06:22 -229.804151 0.352658 BFGS: 346 13:06:22 -229.854930 0.352779 BFGS: 347 13:06:22 -229.905758 0.352831 BFGS: 348 13:06:22 -229.956627 0.352800 BFGS: 349 13:06:22 -230.007528 0.352671 BFGS: 350 13:06:22 -230.058455 0.352427 BFGS: 351 13:06:22 -230.109397 0.352044 BFGS: 352 13:06:22 -230.160345 0.351497 BFGS: 353 13:06:22 -230.211289 0.350761 BFGS: 354 13:06:22 -230.262216 0.349811 BFGS: 355 13:06:22 -230.313113 0.348617 BFGS: 356 13:06:23 -230.363963 0.347153 BFGS: 357 13:06:23 -230.414750 0.345387 BFGS: 358 13:06:23 -230.465456 0.343290 BFGS: 359 13:06:23 -230.516063 0.340829 BFGS: 360 13:06:23 -230.566551 0.337971 BFGS: 361 13:06:23 -230.616900 0.334683 BFGS: 362 13:06:23 -230.667093 0.330930 BFGS: 363 13:06:23 -230.717110 0.326678 BFGS: 364 13:06:23 -230.766935 0.321890 BFGS: 365 13:06:23 -230.816552 0.316530 BFGS: 366 13:06:23 -230.865946 0.310560 BFGS: 367 13:06:23 -230.915103 0.303943 BFGS: 368 13:06:23 -230.964014 0.296638 BFGS: 369 13:06:23 -231.012665 0.288604 BFGS: 370 13:06:23 -231.061048 0.279797 BFGS: 371 13:06:23 -231.109149 0.270173 BFGS: 372 13:06:23 -231.156955 0.276520 BFGS: 373 13:06:23 -231.204448 0.284592 BFGS: 374 13:06:23 -231.251603 0.293500 BFGS: 375 13:06:23 -231.298388 0.303190 BFGS: 376 13:06:23 -231.344873 0.311837 BFGS: 377 13:06:23 -231.392046 0.319816 BFGS: 378 13:06:23 -231.441588 0.365868 BFGS: 379 13:06:23 -231.501294 0.505391 BFGS: 380 13:06:23 -231.602087 0.795936 BFGS: 381 13:06:23 -231.825540 0.627819 BFGS: 382 13:06:23 -231.834433 0.846087 BFGS: 383 13:06:23 -231.866383 0.437836 BFGS: 384 13:06:23 -231.874187 0.202147 BFGS: 385 13:06:23 -231.880878 0.210632 BFGS: 386 13:06:23 -231.900875 0.519001 BFGS: 387 13:06:23 -231.918086 0.802043 BFGS: 388 13:06:23 -231.936790 0.978839 BFGS: 389 13:06:23 -231.957188 1.107395 BFGS: 390 13:06:23 -231.978895 1.199165 BFGS: 391 13:06:23 -232.001598 1.271558 BFGS: 392 13:06:23 -232.025043 1.326135 BFGS: 393 13:06:23 -232.049059 1.370005 BFGS: 394 13:06:23 -232.073505 1.403229 BFGS: 395 13:06:24 -232.098278 1.429387 BFGS: 396 13:06:24 -232.123287 1.448372 BFGS: 397 13:06:24 -232.148461 1.462231 BFGS: 398 13:06:24 -232.173737 1.470976 BFGS: 399 13:06:24 -232.199065 1.475969 BFGS: 400 13:06:24 -232.224408 1.477636 BFGS: 401 13:06:24 -232.249757 1.478345 BFGS: 402 13:06:24 -232.275171 1.477223 BFGS: 403 13:06:24 -232.300717 1.473758 BFGS: 404 13:06:24 -232.326467 1.467116 BFGS: 405 13:06:24 -232.352503 1.456751 BFGS: 406 13:06:24 -232.378926 1.441796 BFGS: 407 13:06:24 -232.405852 1.421631 BFGS: 408 13:06:24 -232.433415 1.395351 BFGS: 409 13:06:24 -232.461758 1.362356 BFGS: 410 13:06:24 -232.491034 1.321916 BFGS: 411 13:06:24 -232.521387 1.273800 BFGS: 412 13:06:24 -232.552941 1.217791 BFGS: 413 13:06:24 -232.585762 1.154367 BFGS: 414 13:06:24 -232.619813 1.084581 BFGS: 415 13:06:24 -232.655385 1.015477 BFGS: 416 13:06:24 -232.687859 0.886174 BFGS: 417 13:06:24 -232.716694 0.751411 BFGS: 418 13:06:24 -232.742587 0.622230 BFGS: 419 13:06:24 -232.766217 0.505986 BFGS: 420 13:06:24 -232.788564 0.400668 BFGS: 421 13:06:24 -232.809587 0.304826 BFGS: 422 13:06:24 -232.829417 0.216118 BFGS: 423 13:06:24 -232.848136 0.140644 BFGS: 424 13:06:24 -232.865416 0.125795 BFGS: 425 13:06:24 -232.881413 0.155033 BFGS: 426 13:06:24 -232.937568 0.241595 BFGS: 427 13:06:24 -232.995718 0.774202 BFGS: 428 13:06:24 -233.023323 0.915312 BFGS: 429 13:06:24 -233.052314 1.101833 BFGS: 430 13:06:24 -233.078453 1.165696 BFGS: 431 13:06:24 -233.107769 1.227372 BFGS: 432 13:06:24 -233.137082 1.290517 BFGS: 433 13:06:24 -233.167359 1.356233 BFGS: 434 13:06:25 -233.199506 1.423671 BFGS: 435 13:06:25 -233.233812 1.491039 BFGS: 436 13:06:25 -233.270303 1.557134 BFGS: 437 13:06:25 -233.308937 1.620938 BFGS: 438 13:06:25 -233.349656 1.681627 BFGS: 439 13:06:25 -233.392381 1.738445 BFGS: 440 13:06:25 -233.437002 1.790704 BFGS: 441 13:06:25 -233.483357 1.837734 BFGS: 442 13:06:25 -233.531228 1.878882 BFGS: 443 13:06:25 -233.580326 1.913494 BFGS: 444 13:06:25 -233.630295 1.940926 BFGS: 445 13:06:25 -233.680707 1.960542 BFGS: 446 13:06:25 -233.731063 1.971656 BFGS: 447 13:06:25 -233.780969 1.975219 BFGS: 448 13:06:25 -233.830029 1.969642 BFGS: 449 13:06:25 -233.877848 1.955178 BFGS: 450 13:06:25 -233.923976 1.930160 BFGS: 451 13:06:25 -233.967986 1.895013 BFGS: 452 13:06:25 -234.009414 1.848160 BFGS: 453 13:06:25 -234.047837 1.790312 BFGS: 454 13:06:25 -234.082829 1.720283 BFGS: 455 13:06:25 -234.114033 1.639200 BFGS: 456 13:06:25 -234.141141 1.546800 BFGS: 457 13:06:25 -234.163957 1.444907 BFGS: 458 13:06:25 -234.182413 1.334853 BFGS: 459 13:06:25 -234.196638 1.219433 BFGS: 460 13:06:25 -234.207038 1.100570 BFGS: 461 13:06:25 -234.214620 0.980822 BFGS: 462 13:06:25 -234.221917 0.839082 BFGS: 463 13:06:25 -234.228792 0.666329 BFGS: 464 13:06:25 -234.234467 0.471264 BFGS: 465 13:06:25 -234.238298 0.262898 BFGS: 466 13:06:25 -234.239947 0.045643 BFGS: 467 13:06:25 -234.239999 0.011687 BFGS: 468 13:06:25 -234.239999 0.006086 BFGS: 469 13:06:25 -234.240000 0.000011 BFGS: 470 13:06:25 -234.240000 0.000000 BFGS: 471 13:06:25 -234.240000 0.000000 Minimization converged after 471 steps. Maximum force component: 5.1955476957725e-12 eV/Angstrom Maximum stress component: 1.104656841904599e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.71688775e-01] [4.04180308e-17 9.58354518e-17 5.28311225e-01] [6.66666667e-01 3.33333333e-01 3.05022108e-01] [6.66666667e-01 3.33333333e-01 8.61644559e-01] [3.33333333e-01 6.66666667e-01 6.38355441e-01] [3.33333333e-01 6.66666667e-01 1.94977892e-01] [1.79897864e-16 3.04826159e-16 2.83112252e-02] [1.43809785e-16 2.17650610e-16 4.71688775e-01] [6.66666667e-01 3.33333333e-01 3.61644559e-01] [6.66666667e-01 3.33333333e-01 8.05022108e-01] [3.33333333e-01 6.66666667e-01 6.94977892e-01] [3.33333333e-01 6.66666667e-01 1.38355441e-01] [7.29952845e-01 9.69254741e-01 7.29403790e-01] [3.07452589e-02 7.60698104e-01 7.29403790e-01] [2.39301896e-01 2.70047155e-01 7.29403790e-01] [9.69254741e-01 7.29952845e-01 7.70596210e-01] [7.60698104e-01 3.07452589e-02 7.70596210e-01] [2.70047155e-01 2.39301896e-01 7.70596210e-01] [3.96619511e-01 3.02588074e-01 6.27371234e-02] [6.97411926e-01 9.40314369e-02 6.27371234e-02] [9.05968563e-01 6.03380489e-01 6.27371234e-02] [6.35921408e-01 6.32861780e-02 1.03929543e-01] [4.27364770e-01 3.64078592e-01 1.03929543e-01] [9.36713822e-01 5.72635230e-01 1.03929543e-01] [6.32861780e-02 6.35921408e-01 3.96070457e-01] [3.64078592e-01 4.27364770e-01 3.96070457e-01] [5.72635230e-01 9.36713822e-01 3.96070457e-01] [3.02588074e-01 3.96619511e-01 4.37262877e-01] [9.40314369e-02 6.97411926e-01 4.37262877e-01] [6.03380489e-01 9.05968563e-01 4.37262877e-01] [2.70047155e-01 3.07452589e-02 2.70596210e-01] [9.69254741e-01 2.39301896e-01 2.70596210e-01] [7.60698104e-01 7.29952845e-01 2.70596210e-01] [3.07452589e-02 2.70047155e-01 2.29403790e-01] [2.39301896e-01 9.69254741e-01 2.29403790e-01] [7.29952845e-01 7.60698104e-01 2.29403790e-01] [9.36713822e-01 3.64078592e-01 6.03929543e-01] [6.35921408e-01 5.72635230e-01 6.03929543e-01] [4.27364770e-01 6.32861780e-02 6.03929543e-01] [6.97411926e-01 6.03380489e-01 5.62737123e-01] [9.05968563e-01 3.02588074e-01 5.62737123e-01] [3.96619511e-01 9.40314369e-02 5.62737123e-01] [6.03380489e-01 6.97411926e-01 9.37262877e-01] [3.02588074e-01 9.05968563e-01 9.37262877e-01] [9.40314369e-02 3.96619511e-01 9.37262877e-01] [3.64078592e-01 9.36713822e-01 8.96070457e-01] [5.72635230e-01 6.35921408e-01 8.96070457e-01] [6.32861780e-02 4.27364770e-01 8.96070457e-01]] cellpar = Cell([[14.172648910748295, -2.4402459110744152e-16, -4.442677437404067e-16], [-7.086324455374147, 12.273873995625886, -7.044539115951752e-16], [6.53454693974805e-16, 1.0497499843583468e-15, 19.426921152635245]]) forces = [[-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [ 1.74760324e-28 2.80745779e-28 5.19554770e-12] [-1.74760324e-28 -2.80745779e-28 -5.19554770e-12] [-1.22764169e-28 -1.99112048e-13 -2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.22764169e-28 1.99112048e-13 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [-5.85657286e-29 -1.99112048e-13 -2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 5.85657286e-29 1.99112048e-13 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.71649183e-29 -1.99112048e-13 -2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [-1.71649183e-29 1.99112048e-13 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [-4.52915190e-29 1.99112048e-13 2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [ 4.52915190e-29 -1.99112048e-13 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-8.42464102e-29 1.99112048e-13 2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [ 8.42464102e-29 -1.99112048e-13 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13] [-1.71649183e-29 1.99112048e-13 2.11041061e-13] [-1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 -9.95560238e-14 2.11041061e-13] [ 1.72436092e-13 9.95560238e-14 -2.11041061e-13] [ 1.71649183e-29 -1.99112048e-13 -2.11041061e-13] [-1.72436092e-13 9.95560238e-14 -2.11041061e-13]] stress = [-4.00214844e-16 -4.00214844e-16 -1.10465684e-14 8.29868374e-31 2.31978996e-31 2.11747021e-31] energy per atom = -4.87999999459693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1