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_001 ==== 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 16:45:56 -211.179415 4.148840 BFGS: 1 16:45:56 -179.552394 39.315256 BFGS: 2 16:45:56 -211.904619 2.098200 BFGS: 3 16:45:56 -211.936278 2.673843 BFGS: 4 16:45:56 -212.198634 2.153332 BFGS: 5 16:45:56 -212.360408 1.958947 BFGS: 6 16:45:56 -212.532942 1.856202 BFGS: 7 16:45:56 -212.698960 1.790218 BFGS: 8 16:45:56 -212.862659 1.741203 BFGS: 9 16:45:56 -213.025082 1.702131 BFGS: 10 16:45:56 -213.186563 1.669661 BFGS: 11 16:45:56 -213.347211 1.641903 BFGS: 12 16:45:56 -213.507045 1.617658 BFGS: 13 16:45:56 -213.666052 1.596105 BFGS: 14 16:45:56 -213.824203 1.576652 BFGS: 15 16:45:57 -213.981466 1.558854 BFGS: 16 16:45:57 -214.137811 1.542368 BFGS: 17 16:45:57 -214.293210 1.526928 BFGS: 18 16:45:57 -214.447642 1.512324 BFGS: 19 16:45:57 -214.601178 1.502503 BFGS: 20 16:45:57 -214.757747 1.553092 BFGS: 21 16:45:57 -214.906715 1.490681 BFGS: 22 16:45:57 -215.059325 1.476096 BFGS: 23 16:45:57 -215.209088 1.469451 BFGS: 24 16:45:57 -215.357507 1.462900 BFGS: 25 16:45:57 -215.504610 1.455588 BFGS: 26 16:45:57 -215.650442 1.447611 BFGS: 27 16:45:57 -215.795044 1.439102 BFGS: 28 16:45:57 -215.938448 1.430170 BFGS: 29 16:45:57 -216.080683 1.420899 BFGS: 30 16:45:57 -216.221770 1.411360 BFGS: 31 16:45:57 -216.361732 1.401609 BFGS: 32 16:45:57 -216.500584 1.391690 BFGS: 33 16:45:57 -216.638344 1.381640 BFGS: 34 16:45:57 -216.775025 1.371489 BFGS: 35 16:45:57 -216.910639 1.361261 BFGS: 36 16:45:57 -217.045200 1.350975 BFGS: 37 16:45:57 -217.178719 1.340646 BFGS: 38 16:45:57 -217.311205 1.330287 BFGS: 39 16:45:57 -217.442670 1.319909 BFGS: 40 16:45:57 -217.573122 1.309520 BFGS: 41 16:45:57 -217.702571 1.299126 BFGS: 42 16:45:57 -217.831026 1.288733 BFGS: 43 16:45:57 -217.958496 1.278346 BFGS: 44 16:45:57 -218.084989 1.267969 BFGS: 45 16:45:57 -218.210514 1.257606 BFGS: 46 16:45:57 -218.335078 1.247258 BFGS: 47 16:45:57 -218.458689 1.236929 BFGS: 48 16:45:57 -218.581355 1.226620 BFGS: 49 16:45:57 -218.703085 1.216334 BFGS: 50 16:45:57 -218.823884 1.206072 BFGS: 51 16:45:57 -218.943761 1.195836 BFGS: 52 16:45:57 -219.062723 1.185628 BFGS: 53 16:45:57 -219.180777 1.175448 BFGS: 54 16:45:57 -219.297930 1.165299 BFGS: 55 16:45:57 -219.414190 1.155181 BFGS: 56 16:45:57 -219.529562 1.145095 BFGS: 57 16:45:58 -219.644055 1.135044 BFGS: 58 16:45:58 -219.757674 1.125028 BFGS: 59 16:45:58 -219.870426 1.115049 BFGS: 60 16:45:58 -219.982319 1.105108 BFGS: 61 16:45:58 -220.093358 1.095205 BFGS: 62 16:45:58 -220.203550 1.085344 BFGS: 63 16:45:58 -220.312901 1.075523 BFGS: 64 16:45:58 -220.421419 1.065746 BFGS: 65 16:45:58 -220.529108 1.056013 BFGS: 66 16:45:58 -220.635975 1.046325 BFGS: 67 16:45:58 -220.742027 1.036684 BFGS: 68 16:45:58 -220.847270 1.027091 BFGS: 69 16:45:58 -220.951709 1.017547 BFGS: 70 16:45:58 -221.055352 1.008053 BFGS: 71 16:45:58 -221.158202 0.998611 BFGS: 72 16:45:58 -221.260268 0.989222 BFGS: 73 16:45:58 -221.361554 0.979887 BFGS: 74 16:45:58 -221.462067 0.970607 BFGS: 75 16:45:58 -221.561811 0.961383 BFGS: 76 16:45:58 -221.660794 0.952218 BFGS: 77 16:45:58 -221.759021 0.943111 BFGS: 78 16:45:58 -221.856497 0.934064 BFGS: 79 16:45:58 -221.953228 0.925078 BFGS: 80 16:45:59 -222.049220 0.916154 BFGS: 81 16:45:59 -222.144479 0.907293 BFGS: 82 16:45:59 -222.239009 0.898496 BFGS: 83 16:45:59 -222.332817 0.889765 BFGS: 84 16:45:59 -222.425908 0.881100 BFGS: 85 16:45:59 -222.518287 0.872501 BFGS: 86 16:45:59 -222.609960 0.863971 BFGS: 87 16:45:59 -222.700933 0.855509 BFGS: 88 16:45:59 -222.791210 0.847117 BFGS: 89 16:45:59 -222.880796 0.838795 BFGS: 90 16:45:59 -222.969699 0.830545 BFGS: 91 16:45:59 -223.057921 0.822366 BFGS: 92 16:45:59 -223.145470 0.814259 BFGS: 93 16:45:59 -223.232349 0.806226 BFGS: 94 16:45:59 -223.318565 0.798266 BFGS: 95 16:45:59 -223.404122 0.790380 BFGS: 96 16:45:59 -223.489026 0.782605 BFGS: 97 16:45:59 -223.573293 0.775281 BFGS: 98 16:45:59 -223.656953 0.768862 BFGS: 99 16:46:00 -223.740060 0.763703 BFGS: 100 16:46:00 -223.822685 0.760040 BFGS: 101 16:46:00 -223.904915 0.757994 BFGS: 102 16:46:00 -223.986848 0.757560 BFGS: 103 16:46:00 -224.068584 0.758590 BFGS: 104 16:46:00 -224.150220 0.760784 BFGS: 105 16:46:00 -224.231852 0.763658 BFGS: 106 16:46:00 -224.313571 0.766451 BFGS: 107 16:46:00 -224.395395 0.768344 BFGS: 108 16:46:00 -224.477295 0.768258 BFGS: 109 16:46:00 -224.559173 0.764852 BFGS: 110 16:46:00 -224.640897 0.756263 BFGS: 111 16:46:00 -224.722209 0.740422 BFGS: 112 16:46:00 -224.802718 0.714855 BFGS: 113 16:46:00 -224.881865 0.676623 BFGS: 114 16:46:00 -224.958873 0.636676 BFGS: 115 16:46:00 -225.032996 0.625938 BFGS: 116 16:46:00 -225.105922 0.617316 BFGS: 117 16:46:00 -225.177508 0.612699 BFGS: 118 16:46:00 -225.248594 0.607974 BFGS: 119 16:46:00 -225.319157 0.603287 BFGS: 120 16:46:00 -225.389202 0.598632 BFGS: 121 16:46:00 -225.458734 0.594010 BFGS: 122 16:46:00 -225.527758 0.589420 BFGS: 123 16:46:00 -225.596277 0.584863 BFGS: 124 16:46:00 -225.664294 0.580339 BFGS: 125 16:46:01 -225.731814 0.575848 BFGS: 126 16:46:01 -225.798840 0.571388 BFGS: 127 16:46:01 -225.865374 0.566961 BFGS: 128 16:46:01 -225.931422 0.562566 BFGS: 129 16:46:01 -225.996985 0.558203 BFGS: 130 16:46:01 -226.062068 0.553872 BFGS: 131 16:46:01 -226.126673 0.549572 BFGS: 132 16:46:01 -226.190803 0.545303 BFGS: 133 16:46:01 -226.254462 0.541065 BFGS: 134 16:46:01 -226.317653 0.536859 BFGS: 135 16:46:01 -226.380379 0.532683 BFGS: 136 16:46:01 -226.442643 0.528537 BFGS: 137 16:46:01 -226.504448 0.524422 BFGS: 138 16:46:01 -226.565797 0.520337 BFGS: 139 16:46:01 -226.626693 0.516282 BFGS: 140 16:46:01 -226.687140 0.512257 BFGS: 141 16:46:01 -226.747139 0.508261 BFGS: 142 16:46:01 -226.806695 0.504294 BFGS: 143 16:46:01 -226.865810 0.500356 BFGS: 144 16:46:01 -226.924488 0.496448 BFGS: 145 16:46:01 -226.982730 0.492568 BFGS: 146 16:46:01 -227.040540 0.488716 BFGS: 147 16:46:01 -227.097921 0.484893 BFGS: 148 16:46:01 -227.154875 0.481098 BFGS: 149 16:46:01 -227.211406 0.477331 BFGS: 150 16:46:01 -227.267517 0.473592 BFGS: 151 16:46:01 -227.323210 0.469880 BFGS: 152 16:46:01 -227.378491 0.466326 BFGS: 153 16:46:01 -227.433410 0.463610 BFGS: 154 16:46:01 -227.488093 0.462615 BFGS: 155 16:46:02 -227.542759 0.464217 BFGS: 156 16:46:02 -227.597764 0.469166 BFGS: 157 16:46:02 -227.653630 0.478123 BFGS: 158 16:46:02 -227.711014 0.492071 BFGS: 159 16:46:02 -227.770800 0.512186 BFGS: 160 16:46:02 -227.834223 0.539992 BFGS: 161 16:46:02 -227.903078 0.577543 BFGS: 162 16:46:02 -227.980113 0.627647 BFGS: 163 16:46:02 -228.069708 0.693925 BFGS: 164 16:46:02 -228.178911 0.779879 BFGS: 165 16:46:02 -228.318211 0.883792 BFGS: 166 16:46:02 -228.498092 0.980779 BFGS: 167 16:46:02 -228.709653 0.983550 BFGS: 168 16:46:02 -228.890066 0.745753 BFGS: 169 16:46:02 -228.975252 0.424360 BFGS: 170 16:46:02 -229.016314 0.297814 BFGS: 171 16:46:02 -229.058547 0.557686 BFGS: 172 16:46:02 -229.100572 0.737654 BFGS: 173 16:46:02 -229.143118 0.859978 BFGS: 174 16:46:02 -229.186147 0.948576 BFGS: 175 16:46:02 -229.229546 1.015008 BFGS: 176 16:46:02 -229.273210 1.065747 BFGS: 177 16:46:02 -229.317051 1.104823 BFGS: 178 16:46:02 -229.360994 1.134949 BFGS: 179 16:46:02 -229.404976 1.158063 BFGS: 180 16:46:03 -229.448942 1.175609 BFGS: 181 16:46:03 -229.492846 1.188701 BFGS: 182 16:46:03 -229.536646 1.198216 BFGS: 183 16:46:03 -229.580308 1.204860 BFGS: 184 16:46:03 -229.623803 1.209206 BFGS: 185 16:46:03 -229.667104 1.211725 BFGS: 186 16:46:03 -229.710191 1.212802 BFGS: 187 16:46:03 -229.753044 1.212761 BFGS: 188 16:46:03 -229.795649 1.211866 BFGS: 189 16:46:03 -229.837993 1.210338 BFGS: 190 16:46:03 -229.880066 1.208360 BFGS: 191 16:46:03 -229.921889 1.205595 BFGS: 192 16:46:03 -229.964614 1.198785 BFGS: 193 16:46:03 -230.011286 1.191063 BFGS: 194 16:46:03 -230.061571 1.199459 BFGS: 195 16:46:03 -230.112838 1.228898 BFGS: 196 16:46:03 -230.163537 1.272248 BFGS: 197 16:46:03 -230.213125 1.322527 BFGS: 198 16:46:03 -230.261502 1.375445 BFGS: 199 16:46:03 -230.308732 1.428695 BFGS: 200 16:46:03 -230.354929 1.481115 BFGS: 201 16:46:03 -230.400221 1.532163 BFGS: 202 16:46:03 -230.444738 1.581632 BFGS: 203 16:46:03 -230.488611 1.629511 BFGS: 204 16:46:03 -230.531995 1.675974 BFGS: 205 16:46:03 -230.575253 1.722037 BFGS: 206 16:46:03 -230.618321 1.766884 BFGS: 207 16:46:04 -230.661150 1.809777 BFGS: 208 16:46:04 -230.703696 1.850055 BFGS: 209 16:46:04 -230.745920 1.887140 BFGS: 210 16:46:04 -230.787788 1.920554 BFGS: 211 16:46:04 -230.829276 1.949902 BFGS: 212 16:46:04 -230.870367 1.974869 BFGS: 213 16:46:04 -230.911052 1.995208 BFGS: 214 16:46:04 -230.951333 2.010747 BFGS: 215 16:46:04 -230.991219 2.021383 BFGS: 216 16:46:04 -231.030736 2.027083 BFGS: 217 16:46:04 -231.069923 2.027889 BFGS: 218 16:46:04 -231.108845 2.023923 BFGS: 219 16:46:04 -231.147596 2.015407 BFGS: 220 16:46:04 -231.186316 2.002675 BFGS: 221 16:46:04 -231.225184 1.986178 BFGS: 222 16:46:04 -231.264336 1.966333 BFGS: 223 16:46:04 -231.311196 1.954570 BFGS: 224 16:46:04 -231.371497 1.957260 BFGS: 225 16:46:04 -231.412816 1.926570 BFGS: 226 16:46:04 -231.455580 1.894042 BFGS: 227 16:46:04 -231.869005 1.945452 BFGS: 228 16:46:04 -231.901054 1.894197 BFGS: 229 16:46:04 -231.931936 1.833725 BFGS: 230 16:46:04 -231.961855 1.765603 BFGS: 231 16:46:04 -231.990932 1.691147 BFGS: 232 16:46:04 -232.019242 1.611490 BFGS: 233 16:46:04 -232.046828 1.527641 BFGS: 234 16:46:04 -232.073715 1.440523 BFGS: 235 16:46:04 -232.099915 1.351002 BFGS: 236 16:46:04 -232.125438 1.259825 BFGS: 237 16:46:04 -232.150288 1.167649 BFGS: 238 16:46:04 -232.174466 1.075107 BFGS: 239 16:46:05 -232.197971 0.982864 BFGS: 240 16:46:05 -232.220812 0.891557 BFGS: 241 16:46:05 -232.243151 0.801314 BFGS: 242 16:46:05 -232.265443 0.711327 BFGS: 243 16:46:05 -232.288653 0.617335 BFGS: 244 16:46:05 -232.315168 0.505948 BFGS: 245 16:46:05 -232.353321 0.352618 BFGS: 246 16:46:05 -232.434339 0.606032 BFGS: 247 16:46:05 -232.478034 0.927767 BFGS: 248 16:46:05 -232.540199 1.098507 BFGS: 249 16:46:05 -232.643203 1.108419 BFGS: 250 16:46:05 -232.748007 0.808818 BFGS: 251 16:46:05 -232.754181 0.385758 BFGS: 252 16:46:05 -232.769885 0.364119 BFGS: 253 16:46:05 -232.753885 0.789783 BFGS: 254 16:46:05 -232.773563 0.495825 BFGS: 255 16:46:05 -232.775085 0.431501 BFGS: 256 16:46:05 -232.778026 0.378125 BFGS: 257 16:46:05 -232.787114 0.380779 BFGS: 258 16:46:05 -232.796178 0.684470 BFGS: 259 16:46:05 -232.805821 0.941486 BFGS: 260 16:46:05 -232.815535 1.144519 BFGS: 261 16:46:05 -232.825435 1.312952 BFGS: 262 16:46:05 -232.835557 1.457061 BFGS: 263 16:46:05 -232.845930 1.582895 BFGS: 264 16:46:05 -232.856626 1.694522 BFGS: 265 16:46:05 -232.867819 1.796022 BFGS: 266 16:46:05 -232.884612 1.782649 BFGS: 267 16:46:05 -232.904608 1.728673 BFGS: 268 16:46:05 -232.923737 1.709449 BFGS: 269 16:46:05 -232.940621 1.717137 BFGS: 270 16:46:05 -232.957618 1.722716 BFGS: 271 16:46:05 -232.974572 1.727557 BFGS: 272 16:46:05 -232.991473 1.731472 BFGS: 273 16:46:05 -233.008327 1.734325 BFGS: 274 16:46:05 -233.025141 1.736134 BFGS: 275 16:46:05 -233.041918 1.737073 BFGS: 276 16:46:05 -233.058658 1.737428 BFGS: 277 16:46:05 -233.075356 1.737555 BFGS: 278 16:46:05 -233.092001 1.737851 BFGS: 279 16:46:06 -233.108574 1.738747 BFGS: 280 16:46:06 -233.125045 1.740785 BFGS: 281 16:46:06 -233.141236 1.746339 BFGS: 282 16:46:06 -233.157528 1.746715 BFGS: 283 16:46:06 -233.173737 1.747275 BFGS: 284 16:46:06 -233.189969 1.745723 BFGS: 285 16:46:06 -233.206183 1.746654 BFGS: 286 16:46:06 -233.222630 1.745375 BFGS: 287 16:46:06 -233.239583 1.737340 BFGS: 288 16:46:06 -233.257329 1.719107 BFGS: 289 16:46:06 -233.276165 1.688345 BFGS: 290 16:46:06 -233.296386 1.644177 BFGS: 291 16:46:06 -233.318283 1.587060 BFGS: 292 16:46:06 -233.342146 1.518511 BFGS: 293 16:46:06 -233.368276 1.440654 BFGS: 294 16:46:06 -233.396978 1.355859 BFGS: 295 16:46:06 -233.428561 1.266407 BFGS: 296 16:46:06 -233.463325 1.174280 BFGS: 297 16:46:06 -233.501537 1.081008 BFGS: 298 16:46:06 -233.543405 0.987584 BFGS: 299 16:46:06 -233.589050 0.894435 BFGS: 300 16:46:06 -233.638457 0.801449 BFGS: 301 16:46:06 -233.691443 0.748551 BFGS: 302 16:46:06 -233.747644 0.820273 BFGS: 303 16:46:06 -233.807309 0.886041 BFGS: 304 16:46:06 -233.870084 0.941122 BFGS: 305 16:46:06 -233.934178 0.964273 BFGS: 306 16:46:06 -233.998122 0.958428 BFGS: 307 16:46:06 -234.059682 0.914367 BFGS: 308 16:46:06 -234.116381 0.828874 BFGS: 309 16:46:06 -234.165532 0.698741 BFGS: 310 16:46:06 -234.204152 0.520518 BFGS: 311 16:46:06 -234.229354 0.371426 BFGS: 312 16:46:06 -234.238472 0.315149 BFGS: 313 16:46:06 -234.239228 0.184876 BFGS: 314 16:46:06 -234.239826 0.088548 BFGS: 315 16:46:06 -234.239960 0.058424 BFGS: 316 16:46:06 -234.239999 0.015180 BFGS: 317 16:46:06 -234.240001 0.001711 BFGS: 318 16:46:06 -234.240001 0.000011 BFGS: 319 16:46:06 -234.240001 0.000000 BFGS: 320 16:46:06 -234.240001 0.000000 Minimization converged after 320 steps. Maximum force component: 5.622998642985261e-10 eV/Angstrom Maximum stress component: 4.18649461636203e-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 = [[3.82454233e-33 0.00000000e+00 3.04883165e-02] [1.00000000e+00 0.00000000e+00 4.69511684e-01] [6.66666667e-01 3.33333333e-01 3.63821650e-01] [6.66666667e-01 3.33333333e-01 8.02845017e-01] [3.33333333e-01 6.66666667e-01 6.97154983e-01] [3.33333333e-01 6.66666667e-01 1.36178350e-01] [0.00000000e+00 1.01119085e-16 9.69511684e-01] [3.88342398e-17 1.01119085e-16 5.30488316e-01] [6.66666667e-01 3.33333333e-01 3.02845017e-01] [6.66666667e-01 3.33333333e-01 8.63821650e-01] [3.33333333e-01 6.66666667e-01 6.36178350e-01] [3.33333333e-01 6.66666667e-01 1.97154983e-01] [9.62409496e-01 7.49205755e-01 2.70874326e-01] [2.50794245e-01 2.13203741e-01 2.70874326e-01] [7.86796259e-01 3.75905039e-02 2.70874326e-01] [7.49205755e-01 9.62409496e-01 2.29125674e-01] [2.13203741e-01 2.50794245e-01 2.29125674e-01] [3.75905039e-02 7.86796259e-01 2.29125674e-01] [6.29076163e-01 8.25390882e-02 6.04207660e-01] [9.17460912e-01 5.46537075e-01 6.04207660e-01] [4.53462925e-01 3.70923837e-01 6.04207660e-01] [4.15872422e-01 2.95742829e-01 5.62459007e-01] [8.79870408e-01 5.84127578e-01 5.62459007e-01] [7.04257171e-01 1.20129592e-01 5.62459007e-01] [2.95742829e-01 4.15872422e-01 9.37540993e-01] [5.84127578e-01 8.79870408e-01 9.37540993e-01] [1.20129592e-01 7.04257171e-01 9.37540993e-01] [8.25390882e-02 6.29076163e-01 8.95792340e-01] [5.46537075e-01 9.17460912e-01 8.95792340e-01] [3.70923837e-01 4.53462925e-01 8.95792340e-01] [3.75905039e-02 2.50794245e-01 7.29125674e-01] [7.49205755e-01 7.86796259e-01 7.29125674e-01] [2.13203741e-01 9.62409496e-01 7.29125674e-01] [2.50794245e-01 3.75905039e-02 7.70874326e-01] [7.86796259e-01 7.49205755e-01 7.70874326e-01] [9.62409496e-01 2.13203741e-01 7.70874326e-01] [7.04257171e-01 5.84127578e-01 6.24590069e-02] [4.15872422e-01 1.20129592e-01 6.24590069e-02] [8.79870408e-01 2.95742829e-01 6.24590069e-02] [9.17460912e-01 3.70923837e-01 1.04207660e-01] [4.53462925e-01 8.25390882e-02 1.04207660e-01] [6.29076163e-01 5.46537075e-01 1.04207660e-01] [3.70923837e-01 9.17460912e-01 3.95792340e-01] [8.25390882e-02 4.53462925e-01 3.95792340e-01] [5.46537075e-01 6.29076163e-01 3.95792340e-01] [5.84127578e-01 7.04257171e-01 4.37540993e-01] [1.20129592e-01 4.15872422e-01 4.37540993e-01] [2.95742829e-01 8.79870408e-01 4.37540993e-01]] cellpar = Cell([[12.313910622548192, 1.1720340724470325e-16, 1.1467961686654626e-31], [-6.156955311274096, 10.664159419057786, 1.6339613132551444e-31], [1.515735536457615e-31, 9.949092623433958e-31, 18.03969792509814]]) forces = [[ 4.49136397e-42 2.47376058e-41 4.17713271e-10] [ 2.38014526e-42 -2.64378634e-41 -4.17713271e-10] [ 5.64787267e-43 2.47376058e-41 4.17713271e-10] [ 4.34343362e-42 -2.98383786e-41 -4.17713271e-10] [-4.16856910e-43 2.30373482e-41 4.17713271e-10] [ 2.62555631e-42 -2.64378634e-41 -4.17713271e-10] [-4.49136397e-42 -2.47376058e-41 -4.17713271e-10] [-2.38014526e-42 2.64378634e-41 4.17713271e-10] [-5.64787267e-43 -2.47376058e-41 -4.17713271e-10] [-4.34343362e-42 2.98383786e-41 4.17713271e-10] [ 4.16856910e-43 -2.30373482e-41 -4.17713271e-10] [-2.62555631e-42 2.64378634e-41 4.17713271e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-9.93229720e-26 5.62299864e-10 5.28208045e-10] [ 9.93229720e-26 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.07460454e-27 5.62299864e-10 5.28208045e-10] [-4.07460454e-27 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-9.93229720e-26 5.62299864e-10 5.28208045e-10] [ 9.93229720e-26 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 1.97461897e-26 -5.62299864e-10 -5.28208045e-10] [-1.97461897e-26 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.07460454e-27 -5.62299864e-10 -5.28208045e-10] [ 4.07460454e-27 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 7.55021777e-26 -5.62299864e-10 -5.28208045e-10] [-7.55021777e-26 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10]] stress = [-1.71274762e-12 -1.71274762e-12 -4.18649462e-12 -2.58997318e-43 -9.90798150e-44 3.60422916e-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 16:46:08 -205.001353 4.501145 BFGS: 1 16:46:08 -174.463095 38.572162 BFGS: 2 16:46:08 -205.892741 2.209146 BFGS: 3 16:46:08 -205.989800 2.525268 BFGS: 4 16:46:08 -206.293660 2.544361 BFGS: 5 16:46:08 -206.491410 2.541278 BFGS: 6 16:46:08 -206.678937 2.533173 BFGS: 7 16:46:08 -206.867411 2.520313 BFGS: 8 16:46:09 -207.057033 2.505621 BFGS: 9 16:46:09 -207.247497 2.489919 BFGS: 10 16:46:09 -207.438466 2.474309 BFGS: 11 16:46:09 -207.629694 2.461490 BFGS: 12 16:46:09 -207.821205 2.459506 BFGS: 13 16:46:09 -208.014157 2.492536 BFGS: 14 16:46:09 -208.203354 2.446454 BFGS: 15 16:46:09 -208.391670 2.396927 BFGS: 16 16:46:09 -208.579954 2.369069 BFGS: 17 16:46:09 -208.767546 2.346912 BFGS: 18 16:46:09 -208.954387 2.326747 BFGS: 19 16:46:09 -209.140397 2.307076 BFGS: 20 16:46:09 -209.325502 2.287354 BFGS: 21 16:46:09 -209.509633 2.267585 BFGS: 22 16:46:09 -209.692734 2.247788 BFGS: 23 16:46:09 -209.874764 2.227977 BFGS: 24 16:46:09 -210.055688 2.208165 BFGS: 25 16:46:09 -210.235481 2.188363 BFGS: 26 16:46:09 -210.414125 2.168580 BFGS: 27 16:46:09 -210.591608 2.148822 BFGS: 28 16:46:09 -210.767920 2.129098 BFGS: 29 16:46:10 -210.943057 2.109413 BFGS: 30 16:46:10 -211.117016 2.089773 BFGS: 31 16:46:10 -211.289798 2.070183 BFGS: 32 16:46:10 -211.461404 2.050648 BFGS: 33 16:46:10 -211.631838 2.031173 BFGS: 34 16:46:10 -211.801103 2.013442 BFGS: 35 16:46:10 -211.969205 1.997899 BFGS: 36 16:46:10 -212.136150 1.982334 BFGS: 37 16:46:10 -212.301944 1.966770 BFGS: 38 16:46:10 -212.466593 1.951223 BFGS: 39 16:46:10 -212.630103 1.935708 BFGS: 40 16:46:10 -212.792483 1.920235 BFGS: 41 16:46:10 -212.953740 1.904816 BFGS: 42 16:46:10 -213.113879 1.889456 BFGS: 43 16:46:10 -213.272909 1.874164 BFGS: 44 16:46:10 -213.430837 1.858944 BFGS: 45 16:46:10 -213.587669 1.843801 BFGS: 46 16:46:10 -213.743414 1.828738 BFGS: 47 16:46:10 -213.898078 1.813760 BFGS: 48 16:46:10 -214.051668 1.798868 BFGS: 49 16:46:10 -214.204191 1.784067 BFGS: 50 16:46:10 -214.355655 1.769357 BFGS: 51 16:46:10 -214.506066 1.754741 BFGS: 52 16:46:10 -214.655431 1.740221 BFGS: 53 16:46:10 -214.803756 1.725799 BFGS: 54 16:46:10 -214.951050 1.711476 BFGS: 55 16:46:10 -215.097317 1.697254 BFGS: 56 16:46:10 -215.242565 1.683135 BFGS: 57 16:46:10 -215.386800 1.669119 BFGS: 58 16:46:10 -215.530029 1.655208 BFGS: 59 16:46:10 -215.672257 1.641402 BFGS: 60 16:46:11 -215.813493 1.627704 BFGS: 61 16:46:11 -215.953740 1.614115 BFGS: 62 16:46:11 -216.093007 1.600634 BFGS: 63 16:46:11 -216.231298 1.587265 BFGS: 64 16:46:11 -216.368621 1.574006 BFGS: 65 16:46:11 -216.504981 1.560860 BFGS: 66 16:46:11 -216.640384 1.547828 BFGS: 67 16:46:11 -216.774836 1.534909 BFGS: 68 16:46:11 -216.908343 1.522105 BFGS: 69 16:46:11 -217.040912 1.509417 BFGS: 70 16:46:11 -217.172547 1.496845 BFGS: 71 16:46:11 -217.303255 1.484389 BFGS: 72 16:46:11 -217.433041 1.472051 BFGS: 73 16:46:11 -217.561912 1.459830 BFGS: 74 16:46:11 -217.689872 1.447727 BFGS: 75 16:46:11 -217.816928 1.435742 BFGS: 76 16:46:11 -217.943085 1.423876 BFGS: 77 16:46:11 -218.068349 1.412128 BFGS: 78 16:46:11 -218.192725 1.400500 BFGS: 79 16:46:11 -218.316219 1.388990 BFGS: 80 16:46:11 -218.438837 1.377599 BFGS: 81 16:46:11 -218.560583 1.366326 BFGS: 82 16:46:11 -218.681464 1.355172 BFGS: 83 16:46:11 -218.801484 1.344137 BFGS: 84 16:46:11 -218.920650 1.333220 BFGS: 85 16:46:11 -219.038966 1.322420 BFGS: 86 16:46:11 -219.156437 1.311738 BFGS: 87 16:46:11 -219.273070 1.301173 BFGS: 88 16:46:11 -219.388869 1.290724 BFGS: 89 16:46:11 -219.503840 1.280391 BFGS: 90 16:46:11 -219.617988 1.270173 BFGS: 91 16:46:12 -219.731317 1.260070 BFGS: 92 16:46:12 -219.843834 1.250080 BFGS: 93 16:46:12 -219.955543 1.240203 BFGS: 94 16:46:12 -220.066449 1.230439 BFGS: 95 16:46:12 -220.176558 1.220786 BFGS: 96 16:46:12 -220.285875 1.211243 BFGS: 97 16:46:12 -220.394404 1.201809 BFGS: 98 16:46:12 -220.502151 1.192484 BFGS: 99 16:46:12 -220.609120 1.183266 BFGS: 100 16:46:12 -220.715318 1.174154 BFGS: 101 16:46:12 -220.820747 1.165148 BFGS: 102 16:46:12 -220.925415 1.156245 BFGS: 103 16:46:12 -221.029324 1.147444 BFGS: 104 16:46:12 -221.132481 1.138746 BFGS: 105 16:46:12 -221.234890 1.130147 BFGS: 106 16:46:12 -221.336556 1.121647 BFGS: 107 16:46:12 -221.437483 1.113245 BFGS: 108 16:46:12 -221.537677 1.104939 BFGS: 109 16:46:12 -221.637143 1.096728 BFGS: 110 16:46:12 -221.735884 1.088611 BFGS: 111 16:46:12 -221.833906 1.080587 BFGS: 112 16:46:12 -221.931213 1.072653 BFGS: 113 16:46:12 -222.027810 1.064803 BFGS: 114 16:46:12 -222.123704 1.057005 BFGS: 115 16:46:12 -222.218902 1.049264 BFGS: 116 16:46:12 -222.313414 1.041612 BFGS: 117 16:46:12 -222.407253 1.034090 BFGS: 118 16:46:12 -222.500434 1.026743 BFGS: 119 16:46:12 -222.592974 1.019612 BFGS: 120 16:46:12 -222.684892 1.012737 BFGS: 121 16:46:12 -222.776206 1.006146 BFGS: 122 16:46:12 -222.866935 0.999858 BFGS: 123 16:46:12 -222.957096 0.993876 BFGS: 124 16:46:13 -223.046701 0.988189 BFGS: 125 16:46:13 -223.135761 0.982764 BFGS: 126 16:46:13 -223.224277 0.977549 BFGS: 127 16:46:13 -223.312242 0.972464 BFGS: 128 16:46:13 -223.399638 0.967404 BFGS: 129 16:46:13 -223.486432 0.962230 BFGS: 130 16:46:13 -223.572576 0.956773 BFGS: 131 16:46:13 -223.657998 0.950828 BFGS: 132 16:46:13 -223.742604 0.944154 BFGS: 133 16:46:13 -223.826432 0.931634 BFGS: 134 16:46:13 -223.909486 0.920330 BFGS: 135 16:46:13 -223.991830 0.910878 BFGS: 136 16:46:13 -224.073528 0.902164 BFGS: 137 16:46:13 -224.154581 0.894284 BFGS: 138 16:46:13 -224.235007 0.886964 BFGS: 139 16:46:13 -224.314814 0.880121 BFGS: 140 16:46:13 -224.394014 0.873640 BFGS: 141 16:46:13 -224.472612 0.867452 BFGS: 142 16:46:13 -224.550618 0.861495 BFGS: 143 16:46:13 -224.628035 0.855726 BFGS: 144 16:46:13 -224.704871 0.850108 BFGS: 145 16:46:13 -224.781131 0.844613 BFGS: 146 16:46:13 -224.856818 0.839221 BFGS: 147 16:46:13 -224.931939 0.833914 BFGS: 148 16:46:13 -225.006496 0.828679 BFGS: 149 16:46:13 -225.080494 0.823507 BFGS: 150 16:46:13 -225.153938 0.818388 BFGS: 151 16:46:13 -225.226830 0.813318 BFGS: 152 16:46:13 -225.299176 0.808290 BFGS: 153 16:46:13 -225.370978 0.803302 BFGS: 154 16:46:13 -225.442241 0.798350 BFGS: 155 16:46:13 -225.512968 0.793431 BFGS: 156 16:46:13 -225.583163 0.788543 BFGS: 157 16:46:14 -225.652829 0.783686 BFGS: 158 16:46:14 -225.721970 0.778857 BFGS: 159 16:46:14 -225.790589 0.774056 BFGS: 160 16:46:14 -225.858690 0.769282 BFGS: 161 16:46:14 -225.926277 0.764533 BFGS: 162 16:46:14 -225.993353 0.759810 BFGS: 163 16:46:14 -226.059921 0.755112 BFGS: 164 16:46:14 -226.125985 0.750438 BFGS: 165 16:46:14 -226.191549 0.745788 BFGS: 166 16:46:14 -226.256615 0.741161 BFGS: 167 16:46:14 -226.321187 0.736558 BFGS: 168 16:46:14 -226.385268 0.731977 BFGS: 169 16:46:14 -226.448862 0.727420 BFGS: 170 16:46:14 -226.511973 0.722884 BFGS: 171 16:46:14 -226.574602 0.718371 BFGS: 172 16:46:14 -226.636755 0.713880 BFGS: 173 16:46:14 -226.698433 0.709410 BFGS: 174 16:46:14 -226.759641 0.704962 BFGS: 175 16:46:14 -226.820381 0.700535 BFGS: 176 16:46:14 -226.880657 0.696130 BFGS: 177 16:46:14 -226.940471 0.691745 BFGS: 178 16:46:14 -226.999828 0.687381 BFGS: 179 16:46:14 -227.058731 0.683038 BFGS: 180 16:46:14 -227.117181 0.678716 BFGS: 181 16:46:14 -227.175184 0.674414 BFGS: 182 16:46:14 -227.232741 0.670132 BFGS: 183 16:46:14 -227.289855 0.665866 BFGS: 184 16:46:14 -227.346542 0.661335 BFGS: 185 16:46:14 -227.402863 0.656192 BFGS: 186 16:46:14 -227.458951 0.650671 BFGS: 187 16:46:14 -227.515029 0.645075 BFGS: 188 16:46:14 -227.571512 0.637486 BFGS: 189 16:46:14 -227.628948 0.626256 BFGS: 190 16:46:14 -227.688020 0.610657 BFGS: 191 16:46:15 -227.749658 0.589851 BFGS: 192 16:46:15 -227.815156 0.563990 BFGS: 193 16:46:15 -227.886421 0.600997 BFGS: 194 16:46:15 -227.966426 0.650337 BFGS: 195 16:46:15 -228.060032 0.715687 BFGS: 196 16:46:15 -228.175269 0.800282 BFGS: 197 16:46:15 -228.324011 0.899684 BFGS: 198 16:46:15 -228.515296 0.975863 BFGS: 199 16:46:15 -228.723750 0.910553 BFGS: 200 16:46:15 -228.867069 0.854700 BFGS: 201 16:46:15 -228.926886 1.056056 BFGS: 202 16:46:15 -228.980600 0.668930 BFGS: 203 16:46:15 -229.028627 0.388973 BFGS: 204 16:46:15 -229.073584 0.304482 BFGS: 205 16:46:15 -229.116707 0.431236 BFGS: 206 16:46:15 -229.158683 0.542818 BFGS: 207 16:46:15 -229.199907 0.639777 BFGS: 208 16:46:15 -229.240617 0.724184 BFGS: 209 16:46:15 -229.280960 0.797978 BFGS: 210 16:46:15 -229.321028 0.862762 BFGS: 211 16:46:15 -229.360880 0.919831 BFGS: 212 16:46:15 -229.400554 0.970234 BFGS: 213 16:46:15 -229.440073 1.014831 BFGS: 214 16:46:15 -229.479450 1.054337 BFGS: 215 16:46:15 -229.518692 1.089353 BFGS: 216 16:46:15 -229.557800 1.120393 BFGS: 217 16:46:15 -229.596775 1.147899 BFGS: 218 16:46:15 -229.635610 1.172258 BFGS: 219 16:46:15 -229.674303 1.193811 BFGS: 220 16:46:15 -229.712845 1.212861 BFGS: 221 16:46:15 -229.751230 1.229680 BFGS: 222 16:46:15 -229.789449 1.244513 BFGS: 223 16:46:15 -229.827496 1.257583 BFGS: 224 16:46:15 -229.865361 1.269093 BFGS: 225 16:46:15 -229.903036 1.279229 BFGS: 226 16:46:16 -229.940515 1.288138 BFGS: 227 16:46:16 -229.978079 1.293473 BFGS: 228 16:46:16 -230.017202 1.293742 BFGS: 229 16:46:16 -230.059231 1.292140 BFGS: 230 16:46:16 -230.102961 1.305024 BFGS: 231 16:46:16 -230.147005 1.331017 BFGS: 232 16:46:16 -230.190691 1.352119 BFGS: 233 16:46:16 -230.233790 1.377314 BFGS: 234 16:46:16 -230.276262 1.408761 BFGS: 235 16:46:16 -230.318140 1.440828 BFGS: 236 16:46:16 -230.359485 1.473041 BFGS: 237 16:46:16 -230.400367 1.505204 BFGS: 238 16:46:16 -230.440840 1.537257 BFGS: 239 16:46:16 -230.480980 1.569249 BFGS: 240 16:46:16 -230.520877 1.601300 BFGS: 241 16:46:16 -230.560659 1.633663 BFGS: 242 16:46:16 -230.600145 1.665556 BFGS: 243 16:46:16 -230.639247 1.696044 BFGS: 244 16:46:16 -230.677902 1.724673 BFGS: 245 16:46:16 -230.716080 1.751169 BFGS: 246 16:46:16 -230.753770 1.775413 BFGS: 247 16:46:16 -230.790979 1.797389 BFGS: 248 16:46:16 -230.827723 1.817145 BFGS: 249 16:46:16 -230.864027 1.834766 BFGS: 250 16:46:16 -230.899918 1.850349 BFGS: 251 16:46:16 -230.935426 1.863991 BFGS: 252 16:46:16 -230.970583 1.875779 BFGS: 253 16:46:16 -231.005420 1.885783 BFGS: 254 16:46:16 -231.039967 1.894052 BFGS: 255 16:46:16 -231.074253 1.900612 BFGS: 256 16:46:16 -231.108307 1.905466 BFGS: 257 16:46:16 -231.142158 1.908589 BFGS: 258 16:46:16 -231.175832 1.909929 BFGS: 259 16:46:16 -231.209357 1.909405 BFGS: 260 16:46:16 -231.242759 1.906904 BFGS: 261 16:46:17 -231.276064 1.902278 BFGS: 262 16:46:17 -231.309301 1.895341 BFGS: 263 16:46:17 -231.342495 1.885877 BFGS: 264 16:46:17 -231.375683 1.873841 BFGS: 265 16:46:17 -231.408954 1.859470 BFGS: 266 16:46:17 -231.442482 1.843012 BFGS: 267 16:46:17 -231.476936 1.823880 BFGS: 268 16:46:17 -231.513615 1.800176 BFGS: 269 16:46:17 -231.554278 1.768504 BFGS: 270 16:46:17 -231.601382 1.723537 BFGS: 271 16:46:17 -231.658841 1.657444 BFGS: 272 16:46:17 -231.734307 1.559408 BFGS: 273 16:46:17 -231.846063 1.416601 BFGS: 274 16:46:17 -232.039123 1.235196 BFGS: 275 16:46:17 -232.340058 1.223297 BFGS: 276 16:46:17 -232.424382 1.083189 BFGS: 277 16:46:17 -232.448931 0.381391 BFGS: 278 16:46:17 -232.409486 1.385887 BFGS: 279 16:46:17 -232.501159 0.501759 BFGS: 280 16:46:17 -232.528676 0.295798 BFGS: 281 16:46:17 -232.564378 0.316251 BFGS: 282 16:46:17 -232.596896 0.420164 BFGS: 283 16:46:17 -232.627729 0.549634 BFGS: 284 16:46:17 -232.658959 0.676812 BFGS: 285 16:46:17 -232.691486 0.784648 BFGS: 286 16:46:17 -232.728843 0.870603 BFGS: 287 16:46:17 -232.786772 0.892489 BFGS: 288 16:46:17 -232.904828 0.784314 BFGS: 289 16:46:17 -233.106398 0.872724 BFGS: 290 16:46:17 -233.137062 0.852137 BFGS: 291 16:46:17 -233.159117 0.776416 BFGS: 292 16:46:17 -233.065982 0.781492 BFGS: 293 16:46:17 -233.233375 0.491395 BFGS: 294 16:46:17 -233.238629 0.466854 BFGS: 295 16:46:17 -233.244214 0.458406 BFGS: 296 16:46:18 -233.258957 0.318984 BFGS: 297 16:46:18 -233.269480 0.404922 BFGS: 298 16:46:18 -233.277561 0.638329 BFGS: 299 16:46:18 -233.284771 0.805911 BFGS: 300 16:46:18 -233.292556 1.078286 BFGS: 301 16:46:18 -233.301446 1.361800 BFGS: 302 16:46:18 -233.311692 1.579645 BFGS: 303 16:46:18 -233.323636 1.738999 BFGS: 304 16:46:18 -233.343772 1.838492 BFGS: 305 16:46:18 -233.380919 1.848122 BFGS: 306 16:46:18 -233.441588 1.678109 BFGS: 307 16:46:18 -233.516453 1.420302 BFGS: 308 16:46:18 -233.617118 1.196856 BFGS: 309 16:46:18 -233.743543 1.074733 BFGS: 310 16:46:18 -233.881981 1.148216 BFGS: 311 16:46:18 -233.998729 1.686860 BFGS: 312 16:46:18 -234.027601 2.921962 BFGS: 313 16:46:18 -234.041776 2.120315 BFGS: 314 16:46:18 -234.048690 1.917729 BFGS: 315 16:46:18 -234.091992 0.904785 BFGS: 316 16:46:18 -234.098665 1.014125 BFGS: 317 16:46:18 -234.109073 1.274440 BFGS: 318 16:46:18 -234.112411 1.258601 BFGS: 319 16:46:18 -234.136589 1.088430 BFGS: 320 16:46:18 -234.158089 0.923663 BFGS: 321 16:46:18 -234.177590 1.043540 BFGS: 322 16:46:18 -234.195199 1.117035 BFGS: 323 16:46:18 -234.210682 1.095881 BFGS: 324 16:46:18 -234.223595 0.983440 BFGS: 325 16:46:18 -234.233314 0.772047 BFGS: 326 16:46:18 -234.238926 0.428902 BFGS: 327 16:46:18 -234.239816 0.166055 BFGS: 328 16:46:18 -234.239945 0.078047 BFGS: 329 16:46:18 -234.240000 0.003007 BFGS: 330 16:46:18 -234.240001 0.000270 BFGS: 331 16:46:19 -234.240001 0.000001 BFGS: 332 16:46:19 -234.240001 0.000000 Minimization converged after 332 steps. Maximum force component: 3.1631953352947087e-09 eV/Angstrom Maximum stress component: 1.3851917936453232e-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 = [[4.32995099e-18 8.65990197e-18 9.69059269e-01] [4.04180308e-17 9.58354518e-17 5.30940731e-01] [6.66666667e-01 3.33333333e-01 3.02392602e-01] [6.66666667e-01 3.33333333e-01 8.64274065e-01] [3.33333333e-01 6.66666667e-01 6.35725935e-01] [3.33333333e-01 6.66666667e-01 1.97607398e-01] [1.79897864e-16 3.04826159e-16 3.09407314e-02] [1.43809785e-16 2.17650610e-16 4.69059269e-01] [6.66666667e-01 3.33333333e-01 3.64274065e-01] [6.66666667e-01 3.33333333e-01 8.02392602e-01] [3.33333333e-01 6.66666667e-01 6.97607398e-01] [3.33333333e-01 6.66666667e-01 1.35725935e-01] [7.43908211e-01 9.64703067e-01 7.27636520e-01] [3.52969332e-02 7.79205144e-01 7.27636520e-01] [2.20794856e-01 2.56091789e-01 7.27636520e-01] [9.64703067e-01 7.43908211e-01 7.72363480e-01] [7.79205144e-01 3.52969332e-02 7.72363480e-01] [2.56091789e-01 2.20794856e-01 7.72363480e-01] [4.10574878e-01 2.98036400e-01 6.09698537e-02] [7.01963600e-01 1.12538478e-01 6.09698537e-02] [8.87461522e-01 5.89425122e-01 6.09698537e-02] [6.31369733e-01 7.72415446e-02 1.05696813e-01] [4.45871811e-01 3.68630267e-01 1.05696813e-01] [9.22758455e-01 5.54128189e-01 1.05696813e-01] [7.72415446e-02 6.31369733e-01 3.94303187e-01] [3.68630267e-01 4.45871811e-01 3.94303187e-01] [5.54128189e-01 9.22758455e-01 3.94303187e-01] [2.98036400e-01 4.10574878e-01 4.39030146e-01] [1.12538478e-01 7.01963600e-01 4.39030146e-01] [5.89425122e-01 8.87461522e-01 4.39030146e-01] [2.56091789e-01 3.52969332e-02 2.72363480e-01] [9.64703067e-01 2.20794856e-01 2.72363480e-01] [7.79205144e-01 7.43908211e-01 2.72363480e-01] [3.52969332e-02 2.56091789e-01 2.27636520e-01] [2.20794856e-01 9.64703067e-01 2.27636520e-01] [7.43908211e-01 7.79205144e-01 2.27636520e-01] [9.22758455e-01 3.68630267e-01 6.05696813e-01] [6.31369733e-01 5.54128189e-01 6.05696813e-01] [4.45871811e-01 7.72415446e-02 6.05696813e-01] [7.01963600e-01 5.89425122e-01 5.60969854e-01] [8.87461522e-01 2.98036400e-01 5.60969854e-01] [4.10574878e-01 1.12538478e-01 5.60969854e-01] [5.89425122e-01 7.01963600e-01 9.39030146e-01] [2.98036400e-01 8.87461522e-01 9.39030146e-01] [1.12538478e-01 4.10574878e-01 9.39030146e-01] [3.68630267e-01 9.22758455e-01 8.94303187e-01] [5.54128189e-01 6.31369733e-01 8.94303187e-01] [7.72415446e-02 4.45871811e-01 8.94303187e-01]] cellpar = Cell([[12.434243363630653, -2.2310596556574395e-16, -3.2454130255518176e-16], [-6.217121681815325, 10.768370629742208, -5.332206105056343e-16], [6.761290896685316e-16, 1.1390242035749856e-15, 17.775921714864925]]) forces = [[-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [-1.70770365e-25 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 1.70770365e-25 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [-3.54522356e-25 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 3.54522356e-25 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [-4.43296262e-26 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 4.43296262e-26 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.73727883e-26 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.73727883e-26 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [ 3.54522356e-25 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-3.54522356e-25 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [ 1.47727203e-25 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-1.47727203e-25 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10]] stress = [-2.32225477e-12 -2.32225477e-12 -1.38519179e-11 2.12886626e-27 7.22615233e-28 4.30734578e-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