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_KimLee_2008_TiN__MO_070542625990_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 14:58:41 -211.179415 4.148840 BFGS: 1 14:58:41 -179.552394 39.315256 BFGS: 2 14:58:41 -211.904619 2.098200 BFGS: 3 14:58:41 -211.936278 2.673843 BFGS: 4 14:58:41 -212.198634 2.153332 BFGS: 5 14:58:42 -212.360408 1.958947 BFGS: 6 14:58:42 -212.532942 1.856202 BFGS: 7 14:58:42 -212.698960 1.790218 BFGS: 8 14:58:42 -212.862659 1.741203 BFGS: 9 14:58:42 -213.025082 1.702131 BFGS: 10 14:58:42 -213.186563 1.669661 BFGS: 11 14:58:42 -213.347211 1.641903 BFGS: 12 14:58:42 -213.507045 1.617658 BFGS: 13 14:58:42 -213.666052 1.596105 BFGS: 14 14:58:42 -213.824203 1.576652 BFGS: 15 14:58:42 -213.981466 1.558854 BFGS: 16 14:58:42 -214.137811 1.542368 BFGS: 17 14:58:42 -214.293210 1.526928 BFGS: 18 14:58:42 -214.447642 1.512324 BFGS: 19 14:58:42 -214.601178 1.502503 BFGS: 20 14:58:42 -214.757747 1.553092 BFGS: 21 14:58:42 -214.906715 1.490681 BFGS: 22 14:58:42 -215.059325 1.476096 BFGS: 23 14:58:42 -215.209088 1.469451 BFGS: 24 14:58:42 -215.357507 1.462900 BFGS: 25 14:58:42 -215.504610 1.455588 BFGS: 26 14:58:42 -215.650442 1.447611 BFGS: 27 14:58:42 -215.795044 1.439102 BFGS: 28 14:58:42 -215.938448 1.430170 BFGS: 29 14:58:42 -216.080683 1.420899 BFGS: 30 14:58:42 -216.221770 1.411360 BFGS: 31 14:58:42 -216.361732 1.401609 BFGS: 32 14:58:42 -216.500584 1.391690 BFGS: 33 14:58:42 -216.638344 1.381640 BFGS: 34 14:58:42 -216.775025 1.371489 BFGS: 35 14:58:42 -216.910639 1.361261 BFGS: 36 14:58:42 -217.045200 1.350975 BFGS: 37 14:58:42 -217.178719 1.340646 BFGS: 38 14:58:42 -217.311205 1.330287 BFGS: 39 14:58:42 -217.442670 1.319909 BFGS: 40 14:58:42 -217.573122 1.309520 BFGS: 41 14:58:42 -217.702571 1.299126 BFGS: 42 14:58:42 -217.831026 1.288733 BFGS: 43 14:58:42 -217.958496 1.278346 BFGS: 44 14:58:42 -218.084989 1.267969 BFGS: 45 14:58:43 -218.210514 1.257606 BFGS: 46 14:58:43 -218.335078 1.247258 BFGS: 47 14:58:43 -218.458689 1.236929 BFGS: 48 14:58:43 -218.581355 1.226620 BFGS: 49 14:58:43 -218.703085 1.216334 BFGS: 50 14:58:43 -218.823884 1.206072 BFGS: 51 14:58:43 -218.943761 1.195836 BFGS: 52 14:58:43 -219.062723 1.185628 BFGS: 53 14:58:43 -219.180777 1.175448 BFGS: 54 14:58:43 -219.297930 1.165299 BFGS: 55 14:58:43 -219.414190 1.155181 BFGS: 56 14:58:43 -219.529562 1.145095 BFGS: 57 14:58:43 -219.644055 1.135044 BFGS: 58 14:58:43 -219.757674 1.125028 BFGS: 59 14:58:43 -219.870426 1.115049 BFGS: 60 14:58:43 -219.982319 1.105108 BFGS: 61 14:58:43 -220.093358 1.095205 BFGS: 62 14:58:43 -220.203550 1.085344 BFGS: 63 14:58:43 -220.312901 1.075523 BFGS: 64 14:58:43 -220.421419 1.065746 BFGS: 65 14:58:43 -220.529108 1.056013 BFGS: 66 14:58:43 -220.635975 1.046325 BFGS: 67 14:58:43 -220.742027 1.036684 BFGS: 68 14:58:43 -220.847270 1.027091 BFGS: 69 14:58:43 -220.951709 1.017547 BFGS: 70 14:58:44 -221.055352 1.008053 BFGS: 71 14:58:44 -221.158202 0.998611 BFGS: 72 14:58:44 -221.260268 0.989222 BFGS: 73 14:58:44 -221.361554 0.979887 BFGS: 74 14:58:44 -221.462067 0.970607 BFGS: 75 14:58:44 -221.561811 0.961383 BFGS: 76 14:58:44 -221.660794 0.952218 BFGS: 77 14:58:44 -221.759021 0.943111 BFGS: 78 14:58:44 -221.856497 0.934064 BFGS: 79 14:58:44 -221.953228 0.925078 BFGS: 80 14:58:44 -222.049220 0.916154 BFGS: 81 14:58:44 -222.144479 0.907293 BFGS: 82 14:58:44 -222.239009 0.898496 BFGS: 83 14:58:44 -222.332817 0.889765 BFGS: 84 14:58:44 -222.425908 0.881100 BFGS: 85 14:58:44 -222.518287 0.872501 BFGS: 86 14:58:44 -222.609960 0.863971 BFGS: 87 14:58:44 -222.700933 0.855509 BFGS: 88 14:58:44 -222.791210 0.847117 BFGS: 89 14:58:44 -222.880796 0.838795 BFGS: 90 14:58:44 -222.969699 0.830545 BFGS: 91 14:58:44 -223.057921 0.822366 BFGS: 92 14:58:44 -223.145470 0.814259 BFGS: 93 14:58:44 -223.232349 0.806226 BFGS: 94 14:58:44 -223.318565 0.798266 BFGS: 95 14:58:44 -223.404122 0.790380 BFGS: 96 14:58:44 -223.489026 0.782605 BFGS: 97 14:58:44 -223.573293 0.775281 BFGS: 98 14:58:44 -223.656953 0.768862 BFGS: 99 14:58:44 -223.740060 0.763703 BFGS: 100 14:58:44 -223.822685 0.760040 BFGS: 101 14:58:45 -223.904915 0.757994 BFGS: 102 14:58:45 -223.986848 0.757560 BFGS: 103 14:58:45 -224.068584 0.758590 BFGS: 104 14:58:45 -224.150220 0.760784 BFGS: 105 14:58:45 -224.231852 0.763658 BFGS: 106 14:58:45 -224.313571 0.766451 BFGS: 107 14:58:45 -224.395395 0.768344 BFGS: 108 14:58:45 -224.477295 0.768258 BFGS: 109 14:58:45 -224.559173 0.764852 BFGS: 110 14:58:45 -224.640897 0.756263 BFGS: 111 14:58:45 -224.722209 0.740422 BFGS: 112 14:58:45 -224.802718 0.714855 BFGS: 113 14:58:45 -224.881865 0.676623 BFGS: 114 14:58:45 -224.958873 0.636676 BFGS: 115 14:58:45 -225.032996 0.625938 BFGS: 116 14:58:45 -225.105922 0.617316 BFGS: 117 14:58:45 -225.177508 0.612699 BFGS: 118 14:58:45 -225.248594 0.607974 BFGS: 119 14:58:46 -225.319157 0.603287 BFGS: 120 14:58:46 -225.389202 0.598632 BFGS: 121 14:58:46 -225.458734 0.594010 BFGS: 122 14:58:46 -225.527758 0.589420 BFGS: 123 14:58:46 -225.596277 0.584863 BFGS: 124 14:58:46 -225.664294 0.580339 BFGS: 125 14:58:46 -225.731814 0.575848 BFGS: 126 14:58:46 -225.798840 0.571388 BFGS: 127 14:58:47 -225.865374 0.566961 BFGS: 128 14:58:47 -225.931422 0.562566 BFGS: 129 14:58:47 -225.996985 0.558203 BFGS: 130 14:58:47 -226.062068 0.553872 BFGS: 131 14:58:47 -226.126673 0.549572 BFGS: 132 14:58:47 -226.190803 0.545303 BFGS: 133 14:58:47 -226.254462 0.541065 BFGS: 134 14:58:47 -226.317653 0.536859 BFGS: 135 14:58:48 -226.380379 0.532683 BFGS: 136 14:58:48 -226.442643 0.528537 BFGS: 137 14:58:48 -226.504448 0.524422 BFGS: 138 14:58:48 -226.565797 0.520337 BFGS: 139 14:58:48 -226.626693 0.516282 BFGS: 140 14:58:48 -226.687140 0.512257 BFGS: 141 14:58:48 -226.747139 0.508261 BFGS: 142 14:58:48 -226.806695 0.504294 BFGS: 143 14:58:48 -226.865810 0.500356 BFGS: 144 14:58:48 -226.924488 0.496448 BFGS: 145 14:58:48 -226.982730 0.492568 BFGS: 146 14:58:48 -227.040540 0.488716 BFGS: 147 14:58:49 -227.097921 0.484893 BFGS: 148 14:58:49 -227.154875 0.481098 BFGS: 149 14:58:49 -227.211406 0.477331 BFGS: 150 14:58:49 -227.267517 0.473592 BFGS: 151 14:58:49 -227.323210 0.469880 BFGS: 152 14:58:49 -227.378491 0.466326 BFGS: 153 14:58:49 -227.433410 0.463610 BFGS: 154 14:58:49 -227.488093 0.462615 BFGS: 155 14:58:49 -227.542759 0.464217 BFGS: 156 14:58:49 -227.597764 0.469166 BFGS: 157 14:58:49 -227.653630 0.478123 BFGS: 158 14:58:49 -227.711014 0.492071 BFGS: 159 14:58:49 -227.770800 0.512186 BFGS: 160 14:58:49 -227.834223 0.539992 BFGS: 161 14:58:49 -227.903078 0.577543 BFGS: 162 14:58:49 -227.980113 0.627647 BFGS: 163 14:58:49 -228.069708 0.693925 BFGS: 164 14:58:49 -228.178911 0.779879 BFGS: 165 14:58:49 -228.318211 0.883792 BFGS: 166 14:58:49 -228.498092 0.980779 BFGS: 167 14:58:50 -228.709653 0.983550 BFGS: 168 14:58:50 -228.890066 0.745753 BFGS: 169 14:58:50 -228.975252 0.424360 BFGS: 170 14:58:50 -229.016314 0.297814 BFGS: 171 14:58:50 -229.058547 0.557686 BFGS: 172 14:58:50 -229.100572 0.737654 BFGS: 173 14:58:50 -229.143118 0.859978 BFGS: 174 14:58:50 -229.186147 0.948576 BFGS: 175 14:58:50 -229.229546 1.015008 BFGS: 176 14:58:50 -229.273210 1.065747 BFGS: 177 14:58:50 -229.317051 1.104823 BFGS: 178 14:58:50 -229.360994 1.134949 BFGS: 179 14:58:50 -229.404976 1.158063 BFGS: 180 14:58:50 -229.448942 1.175609 BFGS: 181 14:58:50 -229.492846 1.188701 BFGS: 182 14:58:50 -229.536646 1.198216 BFGS: 183 14:58:50 -229.580308 1.204860 BFGS: 184 14:58:50 -229.623803 1.209206 BFGS: 185 14:58:50 -229.667104 1.211725 BFGS: 186 14:58:50 -229.710191 1.212802 BFGS: 187 14:58:50 -229.753044 1.212761 BFGS: 188 14:58:50 -229.795649 1.211866 BFGS: 189 14:58:50 -229.837993 1.210338 BFGS: 190 14:58:50 -229.880066 1.208360 BFGS: 191 14:58:50 -229.921889 1.205595 BFGS: 192 14:58:50 -229.964614 1.198785 BFGS: 193 14:58:50 -230.011286 1.191063 BFGS: 194 14:58:50 -230.061571 1.199459 BFGS: 195 14:58:51 -230.112838 1.228898 BFGS: 196 14:58:51 -230.163537 1.272248 BFGS: 197 14:58:51 -230.213125 1.322527 BFGS: 198 14:58:51 -230.261502 1.375445 BFGS: 199 14:58:51 -230.308732 1.428695 BFGS: 200 14:58:51 -230.354929 1.481115 BFGS: 201 14:58:51 -230.400221 1.532163 BFGS: 202 14:58:51 -230.444738 1.581632 BFGS: 203 14:58:51 -230.488611 1.629511 BFGS: 204 14:58:51 -230.531995 1.675974 BFGS: 205 14:58:51 -230.575253 1.722037 BFGS: 206 14:58:51 -230.618321 1.766884 BFGS: 207 14:58:51 -230.661150 1.809777 BFGS: 208 14:58:51 -230.703696 1.850055 BFGS: 209 14:58:51 -230.745920 1.887140 BFGS: 210 14:58:51 -230.787788 1.920554 BFGS: 211 14:58:51 -230.829276 1.949902 BFGS: 212 14:58:51 -230.870367 1.974869 BFGS: 213 14:58:51 -230.911052 1.995208 BFGS: 214 14:58:52 -230.951333 2.010747 BFGS: 215 14:58:52 -230.991219 2.021383 BFGS: 216 14:58:52 -231.030736 2.027083 BFGS: 217 14:58:52 -231.069923 2.027889 BFGS: 218 14:58:52 -231.108845 2.023923 BFGS: 219 14:58:52 -231.147596 2.015407 BFGS: 220 14:58:52 -231.186316 2.002675 BFGS: 221 14:58:52 -231.225184 1.986178 BFGS: 222 14:58:52 -231.264336 1.966333 BFGS: 223 14:58:52 -231.311196 1.954570 BFGS: 224 14:58:52 -231.371497 1.957260 BFGS: 225 14:58:52 -231.412816 1.926570 BFGS: 226 14:58:52 -231.455580 1.894042 BFGS: 227 14:58:52 -231.869005 1.945451 BFGS: 228 14:58:52 -231.901054 1.894196 BFGS: 229 14:58:52 -231.931936 1.833724 BFGS: 230 14:58:52 -231.961855 1.765603 BFGS: 231 14:58:52 -231.990932 1.691146 BFGS: 232 14:58:52 -232.019242 1.611489 BFGS: 233 14:58:52 -232.046828 1.527640 BFGS: 234 14:58:52 -232.073715 1.440522 BFGS: 235 14:58:52 -232.099915 1.351002 BFGS: 236 14:58:52 -232.125438 1.259825 BFGS: 237 14:58:53 -232.150288 1.167649 BFGS: 238 14:58:53 -232.174466 1.075107 BFGS: 239 14:58:53 -232.197971 0.982864 BFGS: 240 14:58:53 -232.220812 0.891557 BFGS: 241 14:58:53 -232.243151 0.801315 BFGS: 242 14:58:53 -232.265443 0.711327 BFGS: 243 14:58:53 -232.288653 0.617336 BFGS: 244 14:58:53 -232.315168 0.505949 BFGS: 245 14:58:53 -232.353321 0.352619 BFGS: 246 14:58:53 -232.434340 0.606027 BFGS: 247 14:58:53 -232.478033 0.927770 BFGS: 248 14:58:53 -232.540200 1.098507 BFGS: 249 14:58:53 -232.643197 1.108388 BFGS: 250 14:58:53 -232.747997 0.808742 BFGS: 251 14:58:53 -232.754163 0.385510 BFGS: 252 14:58:53 -232.769869 0.364463 BFGS: 253 14:58:53 -232.753846 0.789856 BFGS: 254 14:58:53 -232.773542 0.495727 BFGS: 255 14:58:53 -232.775060 0.431401 BFGS: 256 14:58:53 -232.777991 0.378172 BFGS: 257 14:58:53 -232.787067 0.380339 BFGS: 258 14:58:53 -232.796117 0.683733 BFGS: 259 14:58:53 -232.805748 0.940698 BFGS: 260 14:58:53 -232.815451 1.143638 BFGS: 261 14:58:54 -232.825338 1.311952 BFGS: 262 14:58:54 -232.835448 1.455929 BFGS: 263 14:58:54 -232.845808 1.581621 BFGS: 264 14:58:54 -232.856490 1.693098 BFGS: 265 14:58:54 -232.867669 1.794429 BFGS: 266 14:58:54 -232.887292 1.719635 BFGS: 267 14:58:54 -232.908430 1.651497 BFGS: 268 14:58:54 -232.926695 1.632687 BFGS: 269 14:58:54 -232.943948 1.620688 BFGS: 270 14:58:54 -232.960987 1.610388 BFGS: 271 14:58:54 -232.979218 1.575806 BFGS: 272 14:58:54 -232.990626 0.966522 BFGS: 273 14:58:54 -233.022578 0.869976 BFGS: 274 14:58:54 -233.046880 0.776635 BFGS: 275 14:58:54 -233.066300 0.702918 BFGS: 276 14:58:54 -233.083265 0.652770 BFGS: 277 14:58:54 -233.099180 0.621997 BFGS: 278 14:58:54 -233.114698 0.604579 BFGS: 279 14:58:54 -233.130098 0.666753 BFGS: 280 14:58:54 -233.145487 0.745567 BFGS: 281 14:58:54 -233.160900 0.867792 BFGS: 282 14:58:54 -233.176332 0.979136 BFGS: 283 14:58:54 -233.191780 1.074441 BFGS: 284 14:58:54 -233.207259 1.154988 BFGS: 285 14:58:55 -233.222803 1.222395 BFGS: 286 14:58:55 -233.238459 1.278511 BFGS: 287 14:58:55 -233.254283 1.325342 BFGS: 288 14:58:55 -233.270326 1.364917 BFGS: 289 14:58:55 -233.286863 1.399092 BFGS: 290 14:58:55 -233.304284 1.428263 BFGS: 291 14:58:55 -233.322986 1.454744 BFGS: 292 14:58:55 -233.343357 1.482048 BFGS: 293 14:58:55 -233.365761 1.499148 BFGS: 294 14:58:55 -233.390528 1.503384 BFGS: 295 14:58:55 -233.417971 1.490346 BFGS: 296 14:58:55 -233.448422 1.465895 BFGS: 297 14:58:55 -233.482591 1.419087 BFGS: 298 14:58:55 -233.522101 1.352749 BFGS: 299 14:58:55 -233.567483 1.345250 BFGS: 300 14:58:55 -233.618913 1.371926 BFGS: 301 14:58:55 -233.676341 1.414193 BFGS: 302 14:58:55 -233.739323 1.470101 BFGS: 303 14:58:55 -233.806765 1.532127 BFGS: 304 14:58:55 -233.875692 1.570770 BFGS: 305 14:58:55 -233.943345 1.745670 BFGS: 306 14:58:55 -234.003366 2.123493 BFGS: 307 14:58:55 -234.057954 2.052297 BFGS: 308 14:58:55 -234.102528 1.740314 BFGS: 309 14:58:56 -234.139524 1.087670 BFGS: 310 14:58:56 -234.162215 1.102814 BFGS: 311 14:58:56 -234.175137 1.114208 BFGS: 312 14:58:56 -234.197935 0.817844 BFGS: 313 14:58:56 -234.207092 0.794867 BFGS: 314 14:58:56 -234.213333 0.378394 BFGS: 315 14:58:56 -234.217201 0.347656 BFGS: 316 14:58:56 -234.222882 0.355476 BFGS: 317 14:58:56 -234.228202 0.353492 BFGS: 318 14:58:56 -234.233026 0.313987 BFGS: 319 14:58:56 -234.236967 0.238512 BFGS: 320 14:58:56 -234.239466 0.123681 BFGS: 321 14:58:56 -234.239970 0.043424 BFGS: 322 14:58:56 -234.239997 0.013250 BFGS: 323 14:58:56 -234.240001 0.000361 BFGS: 324 14:58:56 -234.240001 0.000015 BFGS: 325 14:58:56 -234.240001 0.000000 BFGS: 326 14:58:56 -234.240001 0.000000 Minimization converged after 326 steps. Maximum force component: 4.272274386115291e-09 eV/Angstrom Maximum stress component: 1.2841647313757484e-11 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 3.03272304e-02] [1.00000000e+00 0.00000000e+00 4.69672770e-01] [6.66666667e-01 3.33333333e-01 3.63660564e-01] [6.66666667e-01 3.33333333e-01 8.03006103e-01] [3.33333333e-01 6.66666667e-01 6.96993897e-01] [3.33333333e-01 6.66666667e-01 1.36339436e-01] [0.00000000e+00 1.01119085e-16 9.69672770e-01] [3.88342398e-17 1.01119085e-16 5.30327230e-01] [6.66666667e-01 3.33333333e-01 3.03006103e-01] [6.66666667e-01 3.33333333e-01 8.63660564e-01] [3.33333333e-01 6.66666667e-01 6.36339436e-01] [3.33333333e-01 6.66666667e-01 1.96993897e-01] [9.62502169e-01 7.48538482e-01 2.70802562e-01] [2.51461518e-01 2.13963687e-01 2.70802562e-01] [7.86036313e-01 3.74978310e-02 2.70802562e-01] [7.48538482e-01 9.62502169e-01 2.29197438e-01] [2.13963687e-01 2.51461518e-01 2.29197438e-01] [3.74978310e-02 7.86036313e-01 2.29197438e-01] [6.29168836e-01 8.18718153e-02 6.04135895e-01] [9.18128185e-01 5.47297020e-01 6.04135895e-01] [4.52702980e-01 3.70831164e-01 6.04135895e-01] [4.15205149e-01 2.95835502e-01 5.62530771e-01] [8.80630354e-01 5.84794851e-01 5.62530771e-01] [7.04164498e-01 1.19369646e-01 5.62530771e-01] [2.95835502e-01 4.15205149e-01 9.37469229e-01] [5.84794851e-01 8.80630354e-01 9.37469229e-01] [1.19369646e-01 7.04164498e-01 9.37469229e-01] [8.18718153e-02 6.29168836e-01 8.95864105e-01] [5.47297020e-01 9.18128185e-01 8.95864105e-01] [3.70831164e-01 4.52702980e-01 8.95864105e-01] [3.74978310e-02 2.51461518e-01 7.29197438e-01] [7.48538482e-01 7.86036313e-01 7.29197438e-01] [2.13963687e-01 9.62502169e-01 7.29197438e-01] [2.51461518e-01 3.74978310e-02 7.70802562e-01] [7.86036313e-01 7.48538482e-01 7.70802562e-01] [9.62502169e-01 2.13963687e-01 7.70802562e-01] [7.04164498e-01 5.84794851e-01 6.25307713e-02] [4.15205149e-01 1.19369646e-01 6.25307713e-02] [8.80630354e-01 2.95835502e-01 6.25307713e-02] [9.18128185e-01 3.70831164e-01 1.04135895e-01] [4.52702980e-01 8.18718153e-02 1.04135895e-01] [6.29168836e-01 5.47297020e-01 1.04135895e-01] [3.70831164e-01 9.18128185e-01 3.95864105e-01] [8.18718153e-02 4.52702980e-01 3.95864105e-01] [5.47297020e-01 6.29168836e-01 3.95864105e-01] [5.84794851e-01 7.04164498e-01 4.37469229e-01] [1.19369646e-01 4.15205149e-01 4.37469229e-01] [2.95835502e-01 8.80630354e-01 4.37469229e-01]] cellpar = Cell([[12.324097397112395, 3.3330569979817215e-17, 1.1695994190430098e-31], [-6.162048698556197, 10.672981424613017, 1.6768838400178504e-31], [1.5415115248802974e-31, 1.0029349986184829e-30, 18.1355175562477]]) forces = [[ 4.41738064e-41 2.22653090e-40 4.27227439e-09] [-3.43492439e-41 -2.36266403e-40 -4.27227439e-09] [ 2.84545064e-41 2.49879716e-40 4.27227439e-09] [-8.80538139e-42 -2.49879716e-40 -4.27227439e-09] [ 2.84545064e-41 2.49879716e-40 4.27227439e-09] [-3.82790689e-41 -2.36266403e-40 -4.27227439e-09] [-4.41738064e-41 -2.22653090e-40 -4.27227439e-09] [ 3.43492439e-41 2.36266403e-40 4.27227439e-09] [-2.84545064e-41 -2.49879716e-40 -4.27227439e-09] [ 8.80538139e-42 2.49879716e-40 4.27227439e-09] [-2.84545064e-41 -2.49879716e-40 -4.27227439e-09] [ 3.82790689e-41 2.36266403e-40 4.27227439e-09] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 4.37887208e-26 1.90280944e-10 1.79370691e-10] [-4.37887208e-26 -1.90280944e-10 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [-5.36701148e-26 1.90280944e-10 1.79370691e-10] [ 5.36701148e-26 -1.90280944e-10 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 5.01462957e-27 1.90280944e-10 1.79370691e-10] [-5.01462957e-27 -1.90280944e-10 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 3.37594616e-26 -1.90280944e-10 -1.79370691e-10] [-3.37594616e-26 1.90280944e-10 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [ 1.97132655e-27 -1.90280944e-10 -1.79370691e-10] [-1.97132655e-27 1.90280944e-10 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10] [ 1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-1.64788132e-10 9.51404722e-11 -1.79370691e-10] [-5.01462957e-27 -1.90280944e-10 -1.79370691e-10] [ 5.01462957e-27 1.90280944e-10 1.79370691e-10] [ 1.64788132e-10 -9.51404722e-11 1.79370691e-10] [-1.64788132e-10 -9.51404722e-11 1.79370691e-10]] stress = [-5.74630765e-13 -5.74630765e-13 -1.28416473e-11 -1.03563195e-42 -3.37272290e-43 1.13469347e-28] energy per atom = -4.880000013373637 =============================================== ==== 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 14:58:58 -205.001353 4.501145 BFGS: 1 14:58:58 -174.463095 38.572162 BFGS: 2 14:58:59 -205.892741 2.209146 BFGS: 3 14:58:59 -205.989800 2.525268 BFGS: 4 14:58:59 -206.293660 2.544361 BFGS: 5 14:58:59 -206.491410 2.541278 BFGS: 6 14:58:59 -206.678937 2.533173 BFGS: 7 14:58:59 -206.867411 2.520313 BFGS: 8 14:58:59 -207.057033 2.505621 BFGS: 9 14:58:59 -207.247497 2.489919 BFGS: 10 14:58:59 -207.438466 2.474309 BFGS: 11 14:58:59 -207.629694 2.461490 BFGS: 12 14:58:59 -207.821205 2.459506 BFGS: 13 14:58:59 -208.014157 2.492536 BFGS: 14 14:58:59 -208.203354 2.446454 BFGS: 15 14:58:59 -208.391670 2.396927 BFGS: 16 14:59:00 -208.579954 2.369069 BFGS: 17 14:59:00 -208.767546 2.346912 BFGS: 18 14:59:00 -208.954387 2.326747 BFGS: 19 14:59:00 -209.140397 2.307076 BFGS: 20 14:59:00 -209.325502 2.287354 BFGS: 21 14:59:00 -209.509633 2.267585 BFGS: 22 14:59:00 -209.692734 2.247788 BFGS: 23 14:59:00 -209.874764 2.227977 BFGS: 24 14:59:00 -210.055688 2.208165 BFGS: 25 14:59:00 -210.235481 2.188363 BFGS: 26 14:59:01 -210.414125 2.168580 BFGS: 27 14:59:01 -210.591608 2.148822 BFGS: 28 14:59:01 -210.767920 2.129098 BFGS: 29 14:59:01 -210.943057 2.109413 BFGS: 30 14:59:01 -211.117016 2.089773 BFGS: 31 14:59:01 -211.289798 2.070183 BFGS: 32 14:59:01 -211.461404 2.050648 BFGS: 33 14:59:01 -211.631838 2.031173 BFGS: 34 14:59:01 -211.801103 2.013442 BFGS: 35 14:59:02 -211.969205 1.997899 BFGS: 36 14:59:02 -212.136150 1.982334 BFGS: 37 14:59:02 -212.301944 1.966770 BFGS: 38 14:59:02 -212.466593 1.951223 BFGS: 39 14:59:02 -212.630103 1.935708 BFGS: 40 14:59:02 -212.792483 1.920235 BFGS: 41 14:59:02 -212.953740 1.904816 BFGS: 42 14:59:02 -213.113879 1.889456 BFGS: 43 14:59:02 -213.272909 1.874164 BFGS: 44 14:59:02 -213.430837 1.858944 BFGS: 45 14:59:03 -213.587669 1.843801 BFGS: 46 14:59:03 -213.743414 1.828738 BFGS: 47 14:59:03 -213.898078 1.813760 BFGS: 48 14:59:03 -214.051668 1.798868 BFGS: 49 14:59:03 -214.204191 1.784067 BFGS: 50 14:59:03 -214.355655 1.769357 BFGS: 51 14:59:03 -214.506066 1.754741 BFGS: 52 14:59:03 -214.655431 1.740221 BFGS: 53 14:59:03 -214.803756 1.725799 BFGS: 54 14:59:03 -214.951050 1.711476 BFGS: 55 14:59:03 -215.097317 1.697254 BFGS: 56 14:59:03 -215.242565 1.683135 BFGS: 57 14:59:03 -215.386800 1.669119 BFGS: 58 14:59:03 -215.530029 1.655208 BFGS: 59 14:59:03 -215.672257 1.641402 BFGS: 60 14:59:04 -215.813493 1.627704 BFGS: 61 14:59:04 -215.953740 1.614115 BFGS: 62 14:59:04 -216.093007 1.600634 BFGS: 63 14:59:04 -216.231298 1.587265 BFGS: 64 14:59:04 -216.368621 1.574006 BFGS: 65 14:59:04 -216.504981 1.560860 BFGS: 66 14:59:04 -216.640384 1.547828 BFGS: 67 14:59:04 -216.774836 1.534909 BFGS: 68 14:59:04 -216.908343 1.522105 BFGS: 69 14:59:04 -217.040912 1.509417 BFGS: 70 14:59:04 -217.172547 1.496845 BFGS: 71 14:59:04 -217.303255 1.484389 BFGS: 72 14:59:04 -217.433041 1.472051 BFGS: 73 14:59:04 -217.561912 1.459830 BFGS: 74 14:59:04 -217.689872 1.447727 BFGS: 75 14:59:04 -217.816928 1.435742 BFGS: 76 14:59:04 -217.943085 1.423876 BFGS: 77 14:59:04 -218.068349 1.412128 BFGS: 78 14:59:05 -218.192725 1.400500 BFGS: 79 14:59:05 -218.316219 1.388990 BFGS: 80 14:59:05 -218.438837 1.377599 BFGS: 81 14:59:05 -218.560583 1.366326 BFGS: 82 14:59:05 -218.681464 1.355172 BFGS: 83 14:59:05 -218.801484 1.344137 BFGS: 84 14:59:05 -218.920650 1.333220 BFGS: 85 14:59:05 -219.038966 1.322420 BFGS: 86 14:59:05 -219.156437 1.311738 BFGS: 87 14:59:05 -219.273070 1.301173 BFGS: 88 14:59:05 -219.388869 1.290724 BFGS: 89 14:59:05 -219.503840 1.280391 BFGS: 90 14:59:05 -219.617988 1.270173 BFGS: 91 14:59:05 -219.731317 1.260070 BFGS: 92 14:59:05 -219.843834 1.250080 BFGS: 93 14:59:05 -219.955543 1.240203 BFGS: 94 14:59:05 -220.066449 1.230439 BFGS: 95 14:59:05 -220.176558 1.220786 BFGS: 96 14:59:05 -220.285875 1.211243 BFGS: 97 14:59:05 -220.394404 1.201809 BFGS: 98 14:59:05 -220.502151 1.192484 BFGS: 99 14:59:05 -220.609120 1.183266 BFGS: 100 14:59:05 -220.715318 1.174154 BFGS: 101 14:59:05 -220.820747 1.165148 BFGS: 102 14:59:06 -220.925415 1.156245 BFGS: 103 14:59:06 -221.029324 1.147444 BFGS: 104 14:59:06 -221.132481 1.138746 BFGS: 105 14:59:06 -221.234890 1.130147 BFGS: 106 14:59:06 -221.336556 1.121647 BFGS: 107 14:59:06 -221.437483 1.113245 BFGS: 108 14:59:06 -221.537677 1.104939 BFGS: 109 14:59:06 -221.637143 1.096728 BFGS: 110 14:59:06 -221.735884 1.088611 BFGS: 111 14:59:06 -221.833906 1.080587 BFGS: 112 14:59:06 -221.931213 1.072653 BFGS: 113 14:59:06 -222.027810 1.064803 BFGS: 114 14:59:06 -222.123704 1.057005 BFGS: 115 14:59:06 -222.218902 1.049264 BFGS: 116 14:59:06 -222.313414 1.041612 BFGS: 117 14:59:06 -222.407253 1.034090 BFGS: 118 14:59:06 -222.500434 1.026743 BFGS: 119 14:59:06 -222.592974 1.019612 BFGS: 120 14:59:06 -222.684892 1.012737 BFGS: 121 14:59:06 -222.776206 1.006146 BFGS: 122 14:59:06 -222.866935 0.999858 BFGS: 123 14:59:06 -222.957096 0.993876 BFGS: 124 14:59:06 -223.046701 0.988189 BFGS: 125 14:59:06 -223.135761 0.982764 BFGS: 126 14:59:06 -223.224277 0.977549 BFGS: 127 14:59:06 -223.312242 0.972464 BFGS: 128 14:59:06 -223.399638 0.967404 BFGS: 129 14:59:07 -223.486432 0.962230 BFGS: 130 14:59:07 -223.572576 0.956773 BFGS: 131 14:59:07 -223.657998 0.950828 BFGS: 132 14:59:07 -223.742604 0.944154 BFGS: 133 14:59:07 -223.826432 0.931634 BFGS: 134 14:59:07 -223.909486 0.920330 BFGS: 135 14:59:07 -223.991830 0.910878 BFGS: 136 14:59:07 -224.073528 0.902164 BFGS: 137 14:59:07 -224.154581 0.894284 BFGS: 138 14:59:07 -224.235007 0.886964 BFGS: 139 14:59:07 -224.314814 0.880121 BFGS: 140 14:59:07 -224.394014 0.873640 BFGS: 141 14:59:07 -224.472612 0.867452 BFGS: 142 14:59:07 -224.550618 0.861495 BFGS: 143 14:59:07 -224.628035 0.855726 BFGS: 144 14:59:07 -224.704871 0.850108 BFGS: 145 14:59:07 -224.781131 0.844613 BFGS: 146 14:59:07 -224.856818 0.839221 BFGS: 147 14:59:07 -224.931939 0.833914 BFGS: 148 14:59:07 -225.006496 0.828679 BFGS: 149 14:59:07 -225.080494 0.823507 BFGS: 150 14:59:07 -225.153938 0.818388 BFGS: 151 14:59:07 -225.226830 0.813318 BFGS: 152 14:59:07 -225.299176 0.808290 BFGS: 153 14:59:08 -225.370978 0.803302 BFGS: 154 14:59:08 -225.442241 0.798350 BFGS: 155 14:59:08 -225.512968 0.793431 BFGS: 156 14:59:08 -225.583163 0.788543 BFGS: 157 14:59:08 -225.652829 0.783686 BFGS: 158 14:59:08 -225.721970 0.778857 BFGS: 159 14:59:08 -225.790589 0.774056 BFGS: 160 14:59:08 -225.858690 0.769282 BFGS: 161 14:59:08 -225.926277 0.764533 BFGS: 162 14:59:08 -225.993353 0.759810 BFGS: 163 14:59:08 -226.059921 0.755112 BFGS: 164 14:59:08 -226.125985 0.750438 BFGS: 165 14:59:08 -226.191549 0.745788 BFGS: 166 14:59:08 -226.256615 0.741161 BFGS: 167 14:59:08 -226.321187 0.736558 BFGS: 168 14:59:08 -226.385268 0.731977 BFGS: 169 14:59:08 -226.448862 0.727420 BFGS: 170 14:59:08 -226.511973 0.722884 BFGS: 171 14:59:09 -226.574602 0.718371 BFGS: 172 14:59:09 -226.636755 0.713880 BFGS: 173 14:59:09 -226.698433 0.709410 BFGS: 174 14:59:09 -226.759641 0.704962 BFGS: 175 14:59:09 -226.820381 0.700535 BFGS: 176 14:59:09 -226.880657 0.696130 BFGS: 177 14:59:09 -226.940471 0.691745 BFGS: 178 14:59:09 -226.999828 0.687381 BFGS: 179 14:59:09 -227.058731 0.683038 BFGS: 180 14:59:09 -227.117181 0.678716 BFGS: 181 14:59:09 -227.175184 0.674414 BFGS: 182 14:59:09 -227.232741 0.670132 BFGS: 183 14:59:09 -227.289855 0.665866 BFGS: 184 14:59:09 -227.346542 0.661335 BFGS: 185 14:59:09 -227.402863 0.656192 BFGS: 186 14:59:09 -227.458951 0.650671 BFGS: 187 14:59:09 -227.515029 0.645075 BFGS: 188 14:59:09 -227.571512 0.637486 BFGS: 189 14:59:10 -227.628948 0.626256 BFGS: 190 14:59:10 -227.688020 0.610657 BFGS: 191 14:59:10 -227.749658 0.589851 BFGS: 192 14:59:10 -227.815156 0.563990 BFGS: 193 14:59:10 -227.886421 0.600997 BFGS: 194 14:59:10 -227.966426 0.650337 BFGS: 195 14:59:10 -228.060032 0.715687 BFGS: 196 14:59:10 -228.175269 0.800282 BFGS: 197 14:59:10 -228.324011 0.899684 BFGS: 198 14:59:10 -228.515296 0.975863 BFGS: 199 14:59:10 -228.723750 0.910553 BFGS: 200 14:59:10 -228.867069 0.854700 BFGS: 201 14:59:10 -228.926886 1.056056 BFGS: 202 14:59:10 -228.980600 0.668930 BFGS: 203 14:59:10 -229.028627 0.388973 BFGS: 204 14:59:10 -229.073584 0.304482 BFGS: 205 14:59:10 -229.116707 0.431236 BFGS: 206 14:59:10 -229.158683 0.542818 BFGS: 207 14:59:10 -229.199907 0.639777 BFGS: 208 14:59:10 -229.240617 0.724184 BFGS: 209 14:59:10 -229.280960 0.797978 BFGS: 210 14:59:10 -229.321028 0.862762 BFGS: 211 14:59:10 -229.360880 0.919831 BFGS: 212 14:59:10 -229.400554 0.970234 BFGS: 213 14:59:10 -229.440073 1.014831 BFGS: 214 14:59:10 -229.479450 1.054337 BFGS: 215 14:59:10 -229.518692 1.089353 BFGS: 216 14:59:10 -229.557800 1.120393 BFGS: 217 14:59:10 -229.596775 1.147899 BFGS: 218 14:59:10 -229.635610 1.172258 BFGS: 219 14:59:10 -229.674303 1.193811 BFGS: 220 14:59:10 -229.712845 1.212861 BFGS: 221 14:59:10 -229.751230 1.229680 BFGS: 222 14:59:10 -229.789449 1.244513 BFGS: 223 14:59:10 -229.827496 1.257583 BFGS: 224 14:59:10 -229.865361 1.269093 BFGS: 225 14:59:10 -229.903036 1.279229 BFGS: 226 14:59:10 -229.940515 1.288138 BFGS: 227 14:59:10 -229.978079 1.293473 BFGS: 228 14:59:10 -230.017202 1.293742 BFGS: 229 14:59:11 -230.059231 1.292140 BFGS: 230 14:59:11 -230.102961 1.305024 BFGS: 231 14:59:11 -230.147005 1.331017 BFGS: 232 14:59:11 -230.190691 1.352119 BFGS: 233 14:59:11 -230.233790 1.377314 BFGS: 234 14:59:11 -230.276262 1.408761 BFGS: 235 14:59:11 -230.318140 1.440828 BFGS: 236 14:59:11 -230.359485 1.473041 BFGS: 237 14:59:11 -230.400367 1.505204 BFGS: 238 14:59:11 -230.440840 1.537257 BFGS: 239 14:59:11 -230.480980 1.569249 BFGS: 240 14:59:11 -230.520877 1.601300 BFGS: 241 14:59:11 -230.560659 1.633663 BFGS: 242 14:59:11 -230.600145 1.665556 BFGS: 243 14:59:11 -230.639247 1.696044 BFGS: 244 14:59:11 -230.677902 1.724673 BFGS: 245 14:59:11 -230.716080 1.751169 BFGS: 246 14:59:11 -230.753770 1.775413 BFGS: 247 14:59:11 -230.790979 1.797389 BFGS: 248 14:59:11 -230.827723 1.817145 BFGS: 249 14:59:11 -230.864027 1.834766 BFGS: 250 14:59:11 -230.899918 1.850349 BFGS: 251 14:59:11 -230.935426 1.863991 BFGS: 252 14:59:11 -230.970584 1.875779 BFGS: 253 14:59:11 -231.005420 1.885783 BFGS: 254 14:59:12 -231.039967 1.894052 BFGS: 255 14:59:12 -231.074253 1.900612 BFGS: 256 14:59:12 -231.108307 1.905466 BFGS: 257 14:59:12 -231.142158 1.908589 BFGS: 258 14:59:12 -231.175832 1.909929 BFGS: 259 14:59:12 -231.209357 1.909405 BFGS: 260 14:59:12 -231.242759 1.906904 BFGS: 261 14:59:12 -231.276065 1.902279 BFGS: 262 14:59:12 -231.309301 1.895341 BFGS: 263 14:59:12 -231.342495 1.885877 BFGS: 264 14:59:12 -231.375684 1.873841 BFGS: 265 14:59:12 -231.408954 1.859470 BFGS: 266 14:59:12 -231.442483 1.843011 BFGS: 267 14:59:12 -231.476936 1.823880 BFGS: 268 14:59:12 -231.513615 1.800176 BFGS: 269 14:59:12 -231.554279 1.768504 BFGS: 270 14:59:12 -231.601382 1.723536 BFGS: 271 14:59:12 -231.658841 1.657443 BFGS: 272 14:59:12 -231.734307 1.559408 BFGS: 273 14:59:12 -231.846063 1.416601 BFGS: 274 14:59:12 -232.039123 1.235196 BFGS: 275 14:59:12 -232.340057 1.223297 BFGS: 276 14:59:12 -232.424382 1.083190 BFGS: 277 14:59:12 -232.448931 0.381391 BFGS: 278 14:59:12 -232.409486 1.385885 BFGS: 279 14:59:12 -232.501159 0.501759 BFGS: 280 14:59:12 -232.528676 0.295800 BFGS: 281 14:59:12 -232.564379 0.316252 BFGS: 282 14:59:12 -232.596896 0.420165 BFGS: 283 14:59:13 -232.627729 0.549634 BFGS: 284 14:59:13 -232.658960 0.676812 BFGS: 285 14:59:13 -232.691486 0.784647 BFGS: 286 14:59:13 -232.728843 0.870600 BFGS: 287 14:59:13 -232.786772 0.892485 BFGS: 288 14:59:13 -232.904828 0.784309 BFGS: 289 14:59:13 -233.106399 0.872725 BFGS: 290 14:59:13 -233.137064 0.852148 BFGS: 291 14:59:13 -233.159125 0.776415 BFGS: 292 14:59:13 -233.066124 0.781689 BFGS: 293 14:59:13 -233.233395 0.491515 BFGS: 294 14:59:13 -233.238632 0.467040 BFGS: 295 14:59:13 -233.244212 0.458720 BFGS: 296 14:59:13 -233.258951 0.318820 BFGS: 297 14:59:13 -233.269466 0.405050 BFGS: 298 14:59:13 -233.277534 0.638487 BFGS: 299 14:59:13 -233.284736 0.805993 BFGS: 300 14:59:13 -233.292519 1.079280 BFGS: 301 14:59:13 -233.301409 1.362682 BFGS: 302 14:59:13 -233.311656 1.580403 BFGS: 303 14:59:13 -233.323599 1.739628 BFGS: 304 14:59:13 -233.343712 1.838855 BFGS: 305 14:59:13 -233.380797 1.848150 BFGS: 306 14:59:13 -233.441529 1.678782 BFGS: 307 14:59:13 -233.516518 1.419517 BFGS: 308 14:59:13 -233.617164 1.194127 BFGS: 309 14:59:13 -233.743537 1.070735 BFGS: 310 14:59:13 -233.881934 1.143594 BFGS: 311 14:59:13 -233.998638 1.681748 BFGS: 312 14:59:13 -234.027437 2.915533 BFGS: 313 14:59:13 -234.041682 2.107793 BFGS: 314 14:59:13 -234.048551 1.906943 BFGS: 315 14:59:13 -234.091766 0.908445 BFGS: 316 14:59:14 -234.098358 1.008684 BFGS: 317 14:59:14 -234.109089 1.270713 BFGS: 318 14:59:14 -234.112372 1.254550 BFGS: 319 14:59:14 -234.136052 1.088852 BFGS: 320 14:59:14 -234.157035 0.927733 BFGS: 321 14:59:14 -234.176107 1.058633 BFGS: 322 14:59:14 -234.193401 1.131921 BFGS: 323 14:59:14 -234.208719 1.114157 BFGS: 324 14:59:14 -234.221677 1.010399 BFGS: 325 14:59:14 -234.231730 0.816315 BFGS: 326 14:59:14 -234.238118 0.510262 BFGS: 327 14:59:14 -234.239810 0.170314 BFGS: 328 14:59:14 -234.239934 0.092581 BFGS: 329 14:59:14 -234.240001 0.001126 BFGS: 330 14:59:14 -234.240001 0.000049 BFGS: 331 14:59:14 -234.240001 0.000000 BFGS: 332 14:59:14 -234.240001 0.000000 Minimization converged after 332 steps. Maximum force component: 7.89502685449861e-10 eV/Angstrom Maximum stress component: 3.200837775642114e-12 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 9.69066972e-01] [4.04180308e-17 9.58354518e-17 5.30933028e-01] [6.66666667e-01 3.33333333e-01 3.02400305e-01] [6.66666667e-01 3.33333333e-01 8.64266362e-01] [3.33333333e-01 6.66666667e-01 6.35733638e-01] [3.33333333e-01 6.66666667e-01 1.97599695e-01] [1.79897864e-16 3.04826159e-16 3.09330284e-02] [1.43809785e-16 2.17650610e-16 4.69066972e-01] [6.66666667e-01 3.33333333e-01 3.64266362e-01] [6.66666667e-01 3.33333333e-01 8.02400305e-01] [3.33333333e-01 6.66666667e-01 6.97599695e-01] [3.33333333e-01 6.66666667e-01 1.35733638e-01] [7.43981355e-01 9.64691634e-01 7.27645868e-01] [3.53083658e-02 7.79289721e-01 7.27645868e-01] [2.20710279e-01 2.56018645e-01 7.27645868e-01] [9.64691634e-01 7.43981355e-01 7.72354132e-01] [7.79289721e-01 3.53083658e-02 7.72354132e-01] [2.56018645e-01 2.20710279e-01 7.72354132e-01] [4.10648021e-01 2.98024968e-01 6.09792017e-02] [7.01975032e-01 1.12623054e-01 6.09792017e-02] [8.87376946e-01 5.89351979e-01 6.09792017e-02] [6.31358301e-01 7.73146881e-02 1.05687465e-01] [4.45956387e-01 3.68641699e-01 1.05687465e-01] [9.22685312e-01 5.54043613e-01 1.05687465e-01] [7.73146881e-02 6.31358301e-01 3.94312535e-01] [3.68641699e-01 4.45956387e-01 3.94312535e-01] [5.54043613e-01 9.22685312e-01 3.94312535e-01] [2.98024968e-01 4.10648021e-01 4.39020798e-01] [1.12623054e-01 7.01975032e-01 4.39020798e-01] [5.89351979e-01 8.87376946e-01 4.39020798e-01] [2.56018645e-01 3.53083658e-02 2.72354132e-01] [9.64691634e-01 2.20710279e-01 2.72354132e-01] [7.79289721e-01 7.43981355e-01 2.72354132e-01] [3.53083658e-02 2.56018645e-01 2.27645868e-01] [2.20710279e-01 9.64691634e-01 2.27645868e-01] [7.43981355e-01 7.79289721e-01 2.27645868e-01] [9.22685312e-01 3.68641699e-01 6.05687465e-01] [6.31358301e-01 5.54043613e-01 6.05687465e-01] [4.45956387e-01 7.73146881e-02 6.05687465e-01] [7.01975032e-01 5.89351979e-01 5.60979202e-01] [8.87376946e-01 2.98024968e-01 5.60979202e-01] [4.10648021e-01 1.12623054e-01 5.60979202e-01] [5.89351979e-01 7.01975032e-01 9.39020798e-01] [2.98024968e-01 8.87376946e-01 9.39020798e-01] [1.12623054e-01 4.10648021e-01 9.39020798e-01] [3.68641699e-01 9.22685312e-01 8.94312535e-01] [5.54043613e-01 6.31358301e-01 8.94312535e-01] [7.73146881e-02 4.45956387e-01 8.94312535e-01]] cellpar = Cell([[12.432515880204384, -2.2115322064004564e-16, -3.246992869404162e-16], [-6.216257940102191, 10.766874585210456, -5.336051359054251e-16], [6.759237872881015e-16, 1.1383841246391597e-15, 17.78034834968784]]) forces = [[-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 3.00131153e-26 5.05477905e-26 7.89502685e-10] [-3.00131153e-26 -5.05477905e-26 -7.89502685e-10] [ 2.58173462e-26 -1.60928127e-10 -1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [-2.58173462e-26 1.60928127e-10 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [-2.01178607e-26 -1.60928127e-10 -1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 2.01178607e-26 1.60928127e-10 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [-2.01178607e-26 -1.60928127e-10 -1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 2.01178607e-26 1.60928127e-10 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [-2.58173462e-26 1.60928127e-10 1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [ 2.58173462e-26 -1.60928127e-10 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-5.73153347e-27 1.60928127e-10 1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [ 5.73153347e-27 -1.60928127e-10 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10] [ 3.20479702e-29 1.60928127e-10 1.68253164e-10] [-1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 -8.04640636e-11 1.68253164e-10] [ 1.39367846e-10 8.04640636e-11 -1.68253164e-10] [-3.20479702e-29 -1.60928127e-10 -1.68253164e-10] [-1.39367846e-10 8.04640636e-11 -1.68253164e-10]] stress = [-4.62682200e-13 -4.62682200e-13 -3.20083778e-12 4.88940834e-28 1.64787011e-28 1.65017642e-28] energy per atom = -4.880000013373638 =============================================== 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