element(s): ['H', 'N', 'O'] AFLOW prototype label: A5B3C3_mP44_14_5e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.4728', '0.58720626', '0.88032564', '140.7038', '0.18414071', '0.67712502', '0.55062421', '0.34012316', '0.71155788', '0.80122187', '0.45303528', '0.81114502', '0.64696441', '0.5047724', '0.90379591', '0.84259812', '0.29943984', '0.96184227', '0.58159993', '0.32452543', '0.67643301', '0.68964605', '0.39602434', '0.85169009', '0.68580764', '0.79653723', '0.78776209', '0.18798485', '0.94217565', '0.78042563', '0.38127414', '0.77763821', '0.69194475', '0.063784213', '0.66150014', '0.89554521', '0.11039061'] Parameter values for parameter set 1: ['10.5042', '0.62996706', '0.93499743', '136.9786', '0.81547225', '0.034005178', '0.098991284', '0.97830708', '0.19011122', '0.1631245', '0.0072118383', '0.10183579', '0.34462436', '0.81360272', '0.299717', '0.28120376', '0.68118299', '0.32568897', '0.044780968', '0.90727945', '0.15090972', '0.19404999', '0.81938749', '0.32889393', '0.18299182', '0.7025937', '0.77225827', '0.31230258', '0.85397124', '0.8672569', '0.39746417', '0.699781', '0.67402942', '0.42005047', '0.56371267', '0.78329366', '0.12641132'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.81585929 0.67712502 0.6335165 ] [0.65987684 0.71155788 0.53890129] [0.54696472 0.81114502 0.80607087] [0.4952276 0.90379591 0.66217428] [0.70056016 0.96184227 0.71783991] [0.67547457 0.67643301 0.63487938] [0.60397566 0.85169009 0.7102167 ] [0.20346277 0.78776209 0.60855238] [0.05782435 0.78042563 0.56090151] [0.22236179 0.69194475 0.713854 ] [0.33849986 0.89554521 0.55110953]] spacegroup = 14 cell = [[7.368, 0, 0], [0, 6.7369, 0], [1.6739886117296, 0, 9.9601065339583]] ========================================= Step Time Energy fmax BFGS: 0 15:37:11 -117.048530 12.662436 BFGS: 1 15:37:11 -127.704190 6.111847 BFGS: 2 15:37:11 -131.299382 4.141175 BFGS: 3 15:37:11 -130.047120 14.987917 BFGS: 4 15:37:11 -132.057896 5.195576 BFGS: 5 15:37:11 -132.685345 5.429860 BFGS: 6 15:37:12 -134.090268 3.023791 BFGS: 7 15:37:12 -135.190578 2.556588 BFGS: 8 15:37:12 -136.140307 4.120870 BFGS: 9 15:37:12 -137.075580 4.792529 BFGS: 10 15:37:12 -137.933473 5.158228 BFGS: 11 15:37:12 -138.723020 4.373753 BFGS: 12 15:37:12 -139.374459 3.046074 BFGS: 13 15:37:12 -139.786078 1.445393 BFGS: 14 15:37:12 -140.042346 2.041247 BFGS: 15 15:37:12 -140.386285 2.675630 BFGS: 16 15:37:12 -140.612895 2.625999 BFGS: 17 15:37:12 -140.770062 0.804864 BFGS: 18 15:37:13 -140.893690 0.825536 BFGS: 19 15:37:13 -141.040253 2.068770 BFGS: 20 15:37:13 -141.124723 1.918759 BFGS: 21 15:37:14 -141.207390 0.618792 BFGS: 22 15:37:14 -141.254920 0.334911 BFGS: 23 15:37:14 -141.275841 0.602389 BFGS: 24 15:37:15 -141.304044 0.550909 BFGS: 25 15:37:16 -141.384725 0.617812 BFGS: 26 15:37:16 -141.446458 0.570627 BFGS: 27 15:37:16 -141.486811 0.298018 BFGS: 28 15:37:16 -141.504910 0.210892 BFGS: 29 15:37:16 -141.521555 0.254927 BFGS: 30 15:37:16 -141.542080 0.329679 BFGS: 31 15:37:17 -141.573189 0.408993 BFGS: 32 15:37:17 -141.602260 0.245247 BFGS: 33 15:37:17 -141.615193 0.177781 BFGS: 34 15:37:17 -141.623479 0.200727 BFGS: 35 15:37:18 -141.635108 0.203766 BFGS: 36 15:37:18 -141.648751 0.181992 BFGS: 37 15:37:18 -141.663095 0.232700 BFGS: 38 15:37:18 -141.676755 0.195623 BFGS: 39 15:37:18 -141.687448 0.120374 BFGS: 40 15:37:19 -141.692879 0.109235 BFGS: 41 15:37:19 -141.697134 0.122314 BFGS: 42 15:37:19 -141.703527 0.163130 BFGS: 43 15:37:19 -141.718765 0.265881 BFGS: 44 15:37:19 -141.742892 0.372439 BFGS: 45 15:37:20 -141.772149 0.385801 BFGS: 46 15:37:20 -141.796149 0.273416 BFGS: 47 15:37:20 -141.817636 0.132094 BFGS: 48 15:37:20 -141.822583 0.171916 BFGS: 49 15:37:21 -141.832602 0.236730 BFGS: 50 15:37:21 -141.840867 0.126842 BFGS: 51 15:37:21 -141.850420 0.229714 BFGS: 52 15:37:21 -141.860334 0.185676 BFGS: 53 15:37:21 -141.878493 0.187953 BFGS: 54 15:37:22 -141.895151 0.193112 BFGS: 55 15:37:22 -141.909216 0.224473 BFGS: 56 15:37:22 -141.920693 0.209981 BFGS: 57 15:37:22 -141.927605 0.153044 BFGS: 58 15:37:23 -141.938893 0.144657 BFGS: 59 15:37:23 -141.960147 0.176373 BFGS: 60 15:37:23 -141.985123 0.220846 BFGS: 61 15:37:24 -142.007734 0.310575 BFGS: 62 15:37:24 -142.013763 0.240326 BFGS: 63 15:37:24 -142.019258 0.271454 BFGS: 64 15:37:24 -142.022851 0.130035 BFGS: 65 15:37:24 -142.029903 0.152615 BFGS: 66 15:37:24 -142.037241 0.310161 BFGS: 67 15:37:24 -142.062519 0.672532 BFGS: 68 15:37:25 -142.080875 0.909802 BFGS: 69 15:37:25 -142.112501 1.152930 BFGS: 70 15:37:25 -142.141400 1.308837 BFGS: 71 15:37:25 -142.185719 1.428758 BFGS: 72 15:37:25 -142.236291 1.467433 BFGS: 73 15:37:25 -142.292027 1.346963 BFGS: 74 15:37:25 -142.338708 1.253518 BFGS: 75 15:37:25 -142.395713 0.882869 BFGS: 76 15:37:26 -142.423623 0.856299 BFGS: 77 15:37:26 -142.461489 0.510612 BFGS: 78 15:37:26 -142.481021 0.340901 BFGS: 79 15:37:26 -142.492849 0.277527 BFGS: 80 15:37:27 -142.498379 0.339950 BFGS: 81 15:37:27 -142.502339 0.149700 BFGS: 82 15:37:28 -142.504437 0.076871 BFGS: 83 15:37:28 -142.508006 0.189403 BFGS: 84 15:37:28 -142.509920 0.151243 BFGS: 85 15:37:29 -142.512118 0.160358 BFGS: 86 15:37:29 -142.515885 0.138372 BFGS: 87 15:37:29 -142.522896 0.135209 BFGS: 88 15:37:29 -142.532218 0.151833 BFGS: 89 15:37:30 -142.541079 0.124930 BFGS: 90 15:37:30 -142.548317 0.166699 BFGS: 91 15:37:30 -142.552358 0.165599 BFGS: 92 15:37:30 -142.555365 0.117356 BFGS: 93 15:37:31 -142.559867 0.109659 BFGS: 94 15:37:31 -142.566642 0.112918 BFGS: 95 15:37:31 -142.579315 0.131253 BFGS: 96 15:37:31 -142.590703 0.147053 BFGS: 97 15:37:32 -142.601212 0.155933 BFGS: 98 15:37:32 -142.611125 0.158396 BFGS: 99 15:37:32 -142.620477 0.156675 BFGS: 100 15:37:32 -142.629302 0.151335 BFGS: 101 15:37:32 -142.637455 0.143253 BFGS: 102 15:37:32 -142.645129 0.132842 BFGS: 103 15:37:32 -142.652249 0.120841 BFGS: 104 15:37:32 -142.658799 0.112556 BFGS: 105 15:37:33 -142.664554 0.108313 BFGS: 106 15:37:33 -142.669791 0.110165 BFGS: 107 15:37:33 -142.674803 0.111024 BFGS: 108 15:37:34 -142.679372 0.109028 BFGS: 109 15:37:34 -142.683681 0.111452 BFGS: 110 15:37:34 -142.687780 0.109890 BFGS: 111 15:37:35 -142.691894 0.118063 BFGS: 112 15:37:35 -142.696177 0.128102 BFGS: 113 15:37:36 -142.700793 0.132385 BFGS: 114 15:37:36 -142.705518 0.158921 BFGS: 115 15:37:37 -142.710600 0.195314 BFGS: 116 15:37:37 -142.715930 0.232102 BFGS: 117 15:37:37 -142.721303 0.273346 BFGS: 118 15:37:38 -142.726703 0.298842 BFGS: 119 15:37:39 -142.732252 0.313337 BFGS: 120 15:37:39 -142.738654 0.290742 BFGS: 121 15:37:39 -142.745201 0.272053 BFGS: 122 15:37:40 -142.752415 0.248220 BFGS: 123 15:37:40 -142.763379 0.325068 BFGS: 124 15:37:40 -142.781890 0.585889 BFGS: 125 15:37:40 -142.809791 0.789531 BFGS: 126 15:37:41 -142.843049 0.798030 BFGS: 127 15:37:41 -142.889333 0.785338 BFGS: 128 15:37:41 -142.921044 0.653728 BFGS: 129 15:37:42 -142.944675 0.599898 BFGS: 130 15:37:42 -142.966195 0.555882 BFGS: 131 15:37:43 -142.983562 0.528439 BFGS: 132 15:37:43 -143.001341 0.498100 BFGS: 133 15:37:43 -143.016215 0.479277 BFGS: 134 15:37:44 -143.031482 0.492325 BFGS: 135 15:37:44 -143.045044 0.516427 BFGS: 136 15:37:45 -143.058712 0.540670 BFGS: 137 15:37:45 -143.072191 0.574906 BFGS: 138 15:37:45 -143.090480 0.563703 BFGS: 139 15:37:46 -143.108611 0.575462 BFGS: 140 15:37:46 -143.132233 0.582989 BFGS: 141 15:37:46 -143.169252 0.606182 BFGS: 142 15:37:47 -143.228524 0.580489 BFGS: 143 15:37:47 -143.276627 0.606381 BFGS: 144 15:37:47 -143.329544 0.635590 BFGS: 145 15:37:48 -143.381677 0.701958 BFGS: 146 15:37:48 -143.425990 0.701754 BFGS: 147 15:37:48 -143.460169 0.730218 BFGS: 148 15:37:49 -143.489084 0.716582 BFGS: 149 15:37:49 -143.516636 0.660728 BFGS: 150 15:37:50 -143.541594 0.679366 BFGS: 151 15:37:50 -143.565451 0.636958 BFGS: 152 15:37:51 -143.587797 0.610536 BFGS: 153 15:37:51 -143.608760 0.571901 BFGS: 154 15:37:52 -143.628648 0.540952 BFGS: 155 15:37:52 -143.647524 0.495527 BFGS: 156 15:37:53 -143.665029 0.468871 BFGS: 157 15:37:53 -143.682012 0.431126 BFGS: 158 15:37:53 -143.697788 0.400872 BFGS: 159 15:37:54 -143.713087 0.374945 BFGS: 160 15:37:54 -143.727455 0.349113 BFGS: 161 15:37:54 -143.741472 0.330460 BFGS: 162 15:37:54 -143.754597 0.312936 BFGS: 163 15:37:55 -143.767539 0.293942 BFGS: 164 15:37:55 -143.779693 0.282583 BFGS: 165 15:37:55 -143.791663 0.267695 BFGS: 166 15:37:56 -143.802998 0.268082 BFGS: 167 15:37:56 -143.814128 0.261341 BFGS: 168 15:37:56 -143.824834 0.252441 BFGS: 169 15:37:56 -143.835317 0.251011 BFGS: 170 15:37:57 -143.845372 0.239429 BFGS: 171 15:37:57 -143.855260 0.240632 BFGS: 172 15:37:58 -143.864702 0.241614 BFGS: 173 15:37:58 -143.874007 0.245076 BFGS: 174 15:37:58 -143.882955 0.246987 BFGS: 175 15:37:59 -143.891743 0.250607 BFGS: 176 15:37:59 -143.900285 0.252628 BFGS: 177 15:38:00 -143.908678 0.255533 BFGS: 178 15:38:00 -143.916884 0.256655 BFGS: 179 15:38:01 -143.924951 0.258365 BFGS: 180 15:38:01 -143.932805 0.258249 BFGS: 181 15:38:02 -143.940556 0.258875 BFGS: 182 15:38:02 -143.948151 0.257901 BFGS: 183 15:38:03 -143.955670 0.257097 BFGS: 184 15:38:03 -143.963033 0.255499 BFGS: 185 15:38:03 -143.970363 0.253399 BFGS: 186 15:38:04 -143.977508 0.251672 BFGS: 187 15:38:04 -143.984693 0.248206 BFGS: 188 15:38:04 -143.991622 0.247176 BFGS: 189 15:38:04 -143.998679 0.242532 BFGS: 190 15:38:05 -144.005453 0.242101 BFGS: 191 15:38:05 -144.012353 0.238019 BFGS: 192 15:38:06 -144.019063 0.236998 BFGS: 193 15:38:06 -144.025825 0.234303 BFGS: 194 15:38:07 -144.032523 0.234752 BFGS: 195 15:38:07 -144.039231 0.233706 BFGS: 196 15:38:07 -144.045950 0.236567 BFGS: 197 15:38:07 -144.052735 0.237196 BFGS: 198 15:38:07 -144.059545 0.244536 BFGS: 199 15:38:08 -144.066380 0.251407 BFGS: 200 15:38:08 -144.073351 0.263753 BFGS: 201 15:38:08 -144.080412 0.281298 BFGS: 202 15:38:08 -144.087569 0.305180 BFGS: 203 15:38:08 -144.094571 0.330281 BFGS: 204 15:38:08 -144.101730 0.351376 BFGS: 205 15:38:08 -144.109553 0.365238 BFGS: 206 15:38:09 -144.118566 0.380051 BFGS: 207 15:38:09 -144.129223 0.404407 BFGS: 208 15:38:09 -144.143138 0.443234 BFGS: 209 15:38:09 -144.159479 0.488199 BFGS: 210 15:38:10 -144.185567 0.634329 BFGS: 211 15:38:10 -144.215110 0.760631 BFGS: 212 15:38:11 -144.246901 0.890524 BFGS: 213 15:38:11 -144.279643 1.015120 BFGS: 214 15:38:11 -144.313397 1.131449 BFGS: 215 15:38:11 -144.348131 1.166408 BFGS: 216 15:38:12 -144.388832 1.298257 BFGS: 217 15:38:12 -144.427082 1.387763 BFGS: 218 15:38:13 -144.466123 1.455569 BFGS: 219 15:38:13 -144.501285 1.511013 BFGS: 220 15:38:14 -144.544030 1.512266 BFGS: 221 15:38:14 -144.575137 1.527638 BFGS: 222 15:38:15 -144.609427 1.679710 BFGS: 223 15:38:15 -144.609060 1.363762 BFGS: 224 15:38:15 -144.575166 1.845436 BFGS: 225 15:38:16 -144.662851 1.412950 BFGS: 226 15:38:16 -144.684001 1.487267 BFGS: 227 15:38:16 -144.715549 1.317378 BFGS: 228 15:38:17 -144.779212 0.951196 BFGS: 229 15:38:17 -144.836221 0.735054 BFGS: 230 15:38:17 -144.893573 0.346025 BFGS: 231 15:38:18 -144.925926 0.294553 BFGS: 232 15:38:18 -144.960173 0.286053 BFGS: 233 15:38:19 -144.985742 0.236782 BFGS: 234 15:38:19 -145.000766 0.189297 BFGS: 235 15:38:19 -145.017985 0.164377 BFGS: 236 15:38:20 -145.024164 0.214664 BFGS: 237 15:38:20 -145.029103 0.207826 BFGS: 238 15:38:21 -145.033343 0.202046 BFGS: 239 15:38:21 -145.038216 0.176165 BFGS: 240 15:38:21 -145.043659 0.145546 BFGS: 241 15:38:21 -145.049452 0.154028 BFGS: 242 15:38:22 -145.056866 0.132554 BFGS: 243 15:38:22 -145.062028 0.194841 BFGS: 244 15:38:22 -145.068244 0.179833 BFGS: 245 15:38:23 -145.075250 0.128017 BFGS: 246 15:38:23 -145.079473 0.113349 BFGS: 247 15:38:24 -145.082355 0.113081 BFGS: 248 15:38:24 -145.083944 0.130490 BFGS: 249 15:38:24 -145.086035 0.139817 BFGS: 250 15:38:25 -145.088790 0.141283 BFGS: 251 15:38:25 -145.092186 0.108837 BFGS: 252 15:38:25 -145.094898 0.100444 BFGS: 253 15:38:26 -145.096559 0.097009 BFGS: 254 15:38:26 -145.097824 0.091836 BFGS: 255 15:38:26 -145.098886 0.072086 BFGS: 256 15:38:26 -145.099945 0.061201 BFGS: 257 15:38:27 -145.100928 0.091729 BFGS: 258 15:38:27 -145.101895 0.121988 BFGS: 259 15:38:27 -145.102777 0.156249 BFGS: 260 15:38:28 -145.103906 0.159910 BFGS: 261 15:38:28 -145.106033 0.166817 BFGS: 262 15:38:28 -145.109500 0.149513 BFGS: 263 15:38:29 -145.113011 0.153924 BFGS: 264 15:38:29 -145.116686 0.165591 BFGS: 265 15:38:29 -145.120415 0.167857 BFGS: 266 15:38:30 -145.124098 0.162496 BFGS: 267 15:38:30 -145.127625 0.150456 BFGS: 268 15:38:31 -145.130889 0.132228 BFGS: 269 15:38:31 -145.133787 0.124501 BFGS: 270 15:38:31 -145.136223 0.148784 BFGS: 271 15:38:31 -145.138139 0.168460 BFGS: 272 15:38:32 -145.139563 0.178110 BFGS: 273 15:38:32 -145.140706 0.173605 BFGS: 274 15:38:32 -145.141963 0.155323 BFGS: 275 15:38:33 -145.143572 0.127753 BFGS: 276 15:38:33 -145.145519 0.095717 BFGS: 277 15:38:34 -145.147677 0.090620 BFGS: 278 15:38:34 -145.149856 0.082778 BFGS: 279 15:38:34 -145.152034 0.069763 BFGS: 280 15:38:35 -145.153735 0.053416 BFGS: 281 15:38:35 -145.155157 0.093125 BFGS: 282 15:38:35 -145.155801 0.068299 BFGS: 283 15:38:36 -145.156678 0.219651 BFGS: 284 15:38:36 -145.157386 0.102142 BFGS: 285 15:38:36 -145.159386 0.133576 BFGS: 286 15:38:37 -145.162588 0.309092 BFGS: 287 15:38:37 -145.167592 0.308361 BFGS: 288 15:38:38 -145.172593 0.360005 BFGS: 289 15:38:38 -145.179788 0.186773 BFGS: 290 15:38:38 -145.182457 0.087856 BFGS: 291 15:38:39 -145.185013 0.118979 BFGS: 292 15:38:39 -145.187393 0.147065 BFGS: 293 15:38:40 -145.189259 0.133973 BFGS: 294 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9876 16:19:23 -146.789264 0.003570 BFGS: 9877 16:19:23 -146.789264 0.003570 BFGS: 9878 16:19:24 -146.789264 0.003570 BFGS: 9879 16:19:24 -146.789264 0.003570 BFGS: 9880 16:19:24 -146.789264 0.003570 BFGS: 9881 16:19:24 -146.789264 0.003570 BFGS: 9882 16:19:24 -146.789264 0.003570 BFGS: 9883 16:19:24 -146.789264 0.003570 BFGS: 9884 16:19:24 -146.789264 0.003570 BFGS: 9885 16:19:24 -146.789264 0.003570 BFGS: 9886 16:19:24 -146.789264 0.003570 BFGS: 9887 16:19:24 -146.789264 0.003570 BFGS: 9888 16:19:24 -146.789264 0.003570 BFGS: 9889 16:19:24 -146.789264 0.003570 BFGS: 9890 16:19:24 -146.789264 0.003570 BFGS: 9891 16:19:25 -146.789264 0.003570 BFGS: 9892 16:19:25 -146.789264 0.003570 BFGS: 9893 16:19:25 -146.789264 0.003570 BFGS: 9894 16:19:25 -146.789264 0.003570 BFGS: 9895 16:19:25 -146.789264 0.003570 BFGS: 9896 16:19:25 -146.789264 0.003570 BFGS: 9897 16:19:25 -146.789264 0.003570 BFGS: 9898 16:19:25 -146.789264 0.003570 BFGS: 9899 16:19:25 -146.789264 0.003570 BFGS: 9900 16:19:25 -146.789264 0.003570 BFGS: 9901 16:19:25 -146.789264 0.003570 BFGS: 9902 16:19:26 -146.789264 0.003570 BFGS: 9903 16:19:26 -146.789264 0.003570 BFGS: 9904 16:19:26 -146.789264 0.003570 BFGS: 9905 16:19:26 -146.789264 0.003570 BFGS: 9906 16:19:26 -146.789264 0.003570 BFGS: 9907 16:19:26 -146.789264 0.003570 BFGS: 9908 16:19:27 -146.789264 0.003570 BFGS: 9909 16:19:27 -146.789264 0.003570 BFGS: 9910 16:19:27 -146.789264 0.003570 BFGS: 9911 16:19:27 -146.789264 0.003570 BFGS: 9912 16:19:27 -146.789264 0.003570 BFGS: 9913 16:19:27 -146.789264 0.003570 BFGS: 9914 16:19:28 -146.789264 0.003570 BFGS: 9915 16:19:28 -146.789264 0.003570 BFGS: 9916 16:19:28 -146.789264 0.003570 BFGS: 9917 16:19:28 -146.789264 0.003570 BFGS: 9918 16:19:28 -146.789264 0.003570 BFGS: 9919 16:19:29 -146.789264 0.003570 BFGS: 9920 16:19:29 -146.789264 0.003570 BFGS: 9921 16:19:29 -146.789264 0.003570 BFGS: 9922 16:19:29 -146.789264 0.003570 BFGS: 9923 16:19:29 -146.789264 0.003570 BFGS: 9924 16:19:29 -146.789264 0.003570 BFGS: 9925 16:19:30 -146.789264 0.003570 BFGS: 9926 16:19:30 -146.789264 0.003570 BFGS: 9927 16:19:30 -146.789264 0.003570 BFGS: 9928 16:19:30 -146.789264 0.003570 BFGS: 9929 16:19:30 -146.789264 0.003570 BFGS: 9930 16:19:31 -146.789264 0.003570 BFGS: 9931 16:19:31 -146.789264 0.003570 BFGS: 9932 16:19:31 -146.789264 0.003570 BFGS: 9933 16:19:31 -146.789264 0.003570 BFGS: 9934 16:19:32 -146.789264 0.003570 BFGS: 9935 16:19:32 -146.789264 0.003570 BFGS: 9936 16:19:32 -146.789264 0.003570 BFGS: 9937 16:19:32 -146.789264 0.003570 BFGS: 9938 16:19:33 -146.789264 0.003570 BFGS: 9939 16:19:33 -146.789264 0.003570 BFGS: 9940 16:19:33 -146.789264 0.003570 BFGS: 9941 16:19:33 -146.789264 0.003570 BFGS: 9942 16:19:33 -146.789264 0.003570 BFGS: 9943 16:19:34 -146.789264 0.003570 BFGS: 9944 16:19:34 -146.789264 0.003570 BFGS: 9945 16:19:34 -146.789264 0.003570 BFGS: 9946 16:19:34 -146.789264 0.003570 BFGS: 9947 16:19:34 -146.789264 0.003570 BFGS: 9948 16:19:35 -146.789264 0.003570 BFGS: 9949 16:19:35 -146.789264 0.003570 BFGS: 9950 16:19:35 -146.789264 0.003570 BFGS: 9951 16:19:35 -146.789264 0.003570 BFGS: 9952 16:19:35 -146.789264 0.003570 BFGS: 9953 16:19:36 -146.789264 0.003570 BFGS: 9954 16:19:36 -146.789264 0.003570 BFGS: 9955 16:19:36 -146.789264 0.003570 BFGS: 9956 16:19:36 -146.789264 0.003570 BFGS: 9957 16:19:36 -146.789264 0.003570 BFGS: 9958 16:19:36 -146.789264 0.003570 BFGS: 9959 16:19:36 -146.789264 0.003570 BFGS: 9960 16:19:36 -146.789264 0.003570 BFGS: 9961 16:19:37 -146.789264 0.003570 BFGS: 9962 16:19:37 -146.789264 0.003570 BFGS: 9963 16:19:37 -146.789264 0.003570 BFGS: 9964 16:19:37 -146.789264 0.003570 BFGS: 9965 16:19:37 -146.789264 0.003570 BFGS: 9966 16:19:37 -146.789264 0.003570 BFGS: 9967 16:19:37 -146.789264 0.003570 BFGS: 9968 16:19:37 -146.789264 0.003570 BFGS: 9969 16:19:38 -146.789264 0.003570 BFGS: 9970 16:19:38 -146.789264 0.003570 BFGS: 9971 16:19:38 -146.789264 0.003570 BFGS: 9972 16:19:38 -146.789264 0.003570 BFGS: 9973 16:19:38 -146.789264 0.003570 BFGS: 9974 16:19:38 -146.789264 0.003570 BFGS: 9975 16:19:39 -146.789264 0.003570 BFGS: 9976 16:19:39 -146.789264 0.003570 BFGS: 9977 16:19:39 -146.789264 0.003570 BFGS: 9978 16:19:39 -146.789264 0.003570 BFGS: 9979 16:19:40 -146.789264 0.003570 BFGS: 9980 16:19:40 -146.789264 0.003570 BFGS: 9981 16:19:40 -146.789264 0.003570 BFGS: 9982 16:19:40 -146.789264 0.003570 BFGS: 9983 16:19:40 -146.789264 0.003570 BFGS: 9984 16:19:40 -146.789264 0.003570 BFGS: 9985 16:19:41 -146.789264 0.003570 BFGS: 9986 16:19:41 -146.789264 0.003570 BFGS: 9987 16:19:41 -146.789264 0.003570 BFGS: 9988 16:19:41 -146.789264 0.003570 BFGS: 9989 16:19:42 -146.789264 0.003570 BFGS: 9990 16:19:42 -146.789264 0.003570 BFGS: 9991 16:19:42 -146.789264 0.003570 BFGS: 9992 16:19:42 -146.789264 0.003570 BFGS: 9993 16:19:42 -146.789264 0.003570 BFGS: 9994 16:19:43 -146.789264 0.003570 BFGS: 9995 16:19:43 -146.789264 0.003570 BFGS: 9996 16:19:43 -146.789264 0.003570 BFGS: 9997 16:19:43 -146.789264 0.003570 BFGS: 9998 16:19:44 -146.789264 0.003570 BFGS: 9999 16:19:44 -146.789264 0.003570 BFGS: 10000 16:19:44 -146.789264 0.003570 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002865421884278313 eV/Angstrom Maximum stress component: 6.82689122610688e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.00045304e-01 7.17117715e-01 7.16837322e-01] [2.99954696e-01 2.17117715e-01 7.83162678e-01] [2.99954696e-01 2.82882285e-01 2.83162678e-01] [7.00045304e-01 7.82882285e-01 2.16837322e-01] [4.90677212e-01 8.20221445e-01 7.20154449e-01] [5.09322788e-01 3.20221445e-01 7.79845551e-01] [5.09322788e-01 1.79778555e-01 2.79845551e-01] [4.90677212e-01 6.79778555e-01 2.20154449e-01] [2.83680403e-01 5.71130889e-02 9.67838756e-01] [7.16319597e-01 5.57113089e-01 5.32161244e-01] [7.16319597e-01 9.42886911e-01 3.21612442e-02] [2.83680403e-01 4.42886911e-01 4.67838756e-01] [4.21770017e-01 7.99177060e-02 8.59187092e-01] [5.78229983e-01 5.79917706e-01 6.40812908e-01] [5.78229983e-01 9.20082294e-01 1.40812908e-01] [4.21770017e-01 4.20082294e-01 3.59187092e-01] [4.91261695e-01 1.30474366e-01 9.64530096e-01] [5.08738305e-01 6.30474366e-01 5.35469904e-01] [5.08738305e-01 8.69525634e-01 3.54699039e-02] [4.91261695e-01 3.69525634e-01 4.64530096e-01] [5.70967619e-01 6.46577857e-01 7.16513697e-01] [4.29032381e-01 1.46577857e-01 7.83486303e-01] [4.29032381e-01 3.53422143e-01 2.83486303e-01] [5.70967619e-01 8.53422143e-01 2.16513697e-01] [4.10500636e-01 9.99947818e-01 9.35035107e-01] [5.89499364e-01 4.99947818e-01 5.64964893e-01] [5.89499364e-01 5.21818792e-05 6.49648933e-02] [4.10500636e-01 5.00052182e-01 4.35035107e-01] [1.70924542e-01 7.49762354e-01 6.15153402e-01] [8.29075458e-01 2.49762354e-01 8.84846598e-01] [8.29075458e-01 2.50237646e-01 3.84846598e-01] [1.70924542e-01 7.50237646e-01 1.15153402e-01] [9.99339961e-01 7.32658909e-01 5.84174442e-01] [6.60039045e-04 2.32658909e-01 9.15825558e-01] [6.60039045e-04 2.67341091e-01 4.15825558e-01] [9.99339961e-01 7.67341091e-01 8.41744418e-02] [1.57156412e-01 6.73686500e-01 7.33070603e-01] [8.42843588e-01 1.73686500e-01 7.66929397e-01] [8.42843588e-01 3.26313500e-01 2.66929397e-01] [1.57156412e-01 8.26313500e-01 2.33070603e-01] [2.74960044e-01 9.97627676e-01 5.86579123e-01] [7.25039956e-01 4.97627676e-01 9.13420877e-01] [7.25039956e-01 2.37232405e-03 4.13420877e-01] [2.74960044e-01 5.02372324e-01 8.65791234e-02]] cellpar = Cell([[6.8169535900886, 1.268689173814282e-16, 1.8160651604384666], [-1.0741622606733906e-16, 4.484737250048359, 1.395550120001637e-16], [-0.9508555279828838, 1.7951571054462717e-16, 12.767637325336706]]) forces = [[ 5.94364628e-04 -8.91215111e-04 2.20671051e-04] [-5.94364628e-04 -8.91215111e-04 -2.20671051e-04] [-5.94364628e-04 8.91215111e-04 -2.20671051e-04] [ 5.94364628e-04 8.91215111e-04 2.20671051e-04] [-6.54002423e-04 2.20489350e-03 -3.02145862e-04] [ 6.54002423e-04 2.20489350e-03 3.02145862e-04] [ 6.54002423e-04 -2.20489350e-03 3.02145862e-04] [-6.54002423e-04 -2.20489350e-03 -3.02145862e-04] [ 2.72662394e-03 2.86542188e-03 6.00957518e-04] [-2.72662394e-03 2.86542188e-03 -6.00957518e-04] [-2.72662394e-03 -2.86542188e-03 -6.00957518e-04] [ 2.72662394e-03 -2.86542188e-03 6.00957518e-04] [-6.44904316e-04 -2.09775284e-04 -3.19379841e-04] [ 6.44904316e-04 -2.09775284e-04 3.19379841e-04] [ 6.44904316e-04 2.09775284e-04 3.19379841e-04] [-6.44904316e-04 2.09775284e-04 -3.19379841e-04] [-2.53063766e-03 -1.24487505e-03 -2.10077081e-03] [ 2.53063766e-03 -1.24487505e-03 2.10077081e-03] [ 2.53063766e-03 1.24487505e-03 2.10077081e-03] [-2.53063766e-03 1.24487505e-03 -2.10077081e-03] [ 8.24232790e-05 -1.30510604e-03 5.99202272e-05] [-8.24232790e-05 -1.30510604e-03 -5.99202272e-05] [-8.24232790e-05 1.30510604e-03 -5.99202272e-05] [ 8.24232790e-05 1.30510604e-03 5.99202272e-05] [-5.50849001e-04 2.70474853e-04 -7.83845862e-04] [ 5.50849001e-04 2.70474853e-04 7.83845862e-04] [ 5.50849001e-04 -2.70474853e-04 7.83845862e-04] [-5.50849001e-04 -2.70474853e-04 -7.83845862e-04] [ 3.15067804e-07 6.31413782e-05 -3.79606502e-04] [-3.15067804e-07 6.31413782e-05 3.79606502e-04] [-3.15067804e-07 -6.31413782e-05 3.79606502e-04] [ 3.15067804e-07 -6.31413782e-05 -3.79606502e-04] [ 6.02024725e-04 2.98079177e-04 3.16799232e-04] [-6.02024725e-04 2.98079177e-04 -3.16799232e-04] [-6.02024725e-04 -2.98079177e-04 -3.16799232e-04] [ 6.02024725e-04 -2.98079177e-04 3.16799232e-04] [ 1.27720203e-04 3.39563080e-04 -1.23470574e-03] [-1.27720203e-04 3.39563080e-04 1.23470574e-03] [-1.27720203e-04 -3.39563080e-04 1.23470574e-03] [ 1.27720203e-04 -3.39563080e-04 -1.23470574e-03] [-4.28484759e-04 -5.53288943e-04 5.67393465e-04] [ 4.28484759e-04 -5.53288943e-04 -5.67393465e-04] [ 4.28484759e-04 5.53288943e-04 -5.67393465e-04] [-4.28484759e-04 5.53288943e-04 5.67393465e-04]] stress = [-1.17233664e-05 -6.82689123e-05 8.32681904e-06 4.47729123e-20 7.24479029e-06 -2.35293005e-21] energy per atom = -3.2885063575645748 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.18452775 0.03400518 0.71648097] [0.02169292 0.19011122 0.81518258] [0.99278816 0.10183579 0.66258748] [0.18639728 0.299717 0.53239896] [0.31881701 0.32568897 0.63640202] [0.09272055 0.15090972 0.71322946] [0.18061251 0.32889393 0.63639567] [0.2974063 0.77225827 0.39029112] [0.14602876 0.8672569 0.45650707] [0.300219 0.67402942 0.27973053] [0.43628733 0.78329366 0.43730135]] spacegroup = 14 cell = [[7.4799, 0, 0], [0, 6.6173, 0], [2.8122492496718, 0, 9.4101621727641]] ========================================= Step Time Energy fmax BFGS: 0 16:19:47 -118.082397 13.518548 BFGS: 1 16:19:48 -127.878164 6.348069 BFGS: 2 16:19:48 -131.833621 3.946345 BFGS: 3 16:19:49 -131.771092 9.023464 BFGS: 4 16:19:49 -133.198891 3.356418 BFGS: 5 16:19:49 -134.258955 3.990064 BFGS: 6 16:19:49 -135.410945 2.578472 BFGS: 7 16:19:49 -136.529717 2.736205 BFGS: 8 16:19:49 -137.580790 2.528657 BFGS: 9 16:19:50 -138.522778 2.457541 BFGS: 10 16:19:50 -139.333765 2.045054 BFGS: 11 16:19:50 -139.783825 1.460650 BFGS: 12 16:19:50 -139.973738 0.984741 BFGS: 13 16:19:50 -140.269119 1.029252 BFGS: 14 16:19:50 -140.524465 1.431367 BFGS: 15 16:19:50 -140.756274 2.071308 BFGS: 16 16:19:50 -140.953511 1.991667 BFGS: 17 16:19:50 -141.165384 1.352176 BFGS: 18 16:19:50 -141.322957 0.456913 BFGS: 19 16:19:50 -141.357833 0.232517 BFGS: 20 16:19:50 -141.372236 0.252591 BFGS: 21 16:19:50 -141.395541 0.299142 BFGS: 22 16:19:50 -141.447656 0.537518 BFGS: 23 16:19:51 -141.496320 0.460797 BFGS: 24 16:19:51 -141.533176 0.264371 BFGS: 25 16:19:51 -141.558043 0.261883 BFGS: 26 16:19:51 -141.569928 0.219983 BFGS: 27 16:19:51 -141.598644 0.317742 BFGS: 28 16:19:51 -141.620025 0.334214 BFGS: 29 16:19:51 -141.642549 0.183749 BFGS: 30 16:19:51 -141.649765 0.183930 BFGS: 31 16:19:51 -141.654363 0.149187 BFGS: 32 16:19:51 -141.657090 0.090136 BFGS: 33 16:19:51 -141.661775 0.116918 BFGS: 34 16:19:51 -141.667257 0.147189 BFGS: 35 16:19:51 -141.677503 0.225728 BFGS: 36 16:19:51 -141.687846 0.203798 BFGS: 37 16:19:51 -141.694611 0.154188 BFGS: 38 16:19:52 -141.698798 0.138519 BFGS: 39 16:19:52 -141.703874 0.163073 BFGS: 40 16:19:52 -141.708283 0.148949 BFGS: 41 16:19:52 -141.721650 0.242709 BFGS: 42 16:19:52 -141.730647 0.136473 BFGS: 43 16:19:52 -141.737405 0.142038 BFGS: 44 16:19:52 -141.743947 0.151656 BFGS: 45 16:19:52 -141.750328 0.190514 BFGS: 46 16:19:52 -141.757013 0.217496 BFGS: 47 16:19:52 -141.763974 0.232785 BFGS: 48 16:19:52 -141.771146 0.251931 BFGS: 49 16:19:52 -141.778288 0.239345 BFGS: 50 16:19:52 -141.785695 0.224558 BFGS: 51 16:19:52 -141.793184 0.203828 BFGS: 52 16:19:52 -141.800667 0.178164 BFGS: 53 16:19:52 -141.808017 0.147226 BFGS: 54 16:19:53 -141.815114 0.136631 BFGS: 55 16:19:53 -141.821820 0.144881 BFGS: 56 16:19:53 -141.828021 0.148043 BFGS: 57 16:19:53 -141.833551 0.143589 BFGS: 58 16:19:53 -141.838764 0.128263 BFGS: 59 16:19:53 -141.844499 0.138391 BFGS: 60 16:19:53 -141.852222 0.151801 BFGS: 61 16:19:53 -141.863409 0.137245 BFGS: 62 16:19:53 -141.875044 0.139140 BFGS: 63 16:19:53 -141.888779 0.234306 BFGS: 64 16:19:53 -141.902611 0.275018 BFGS: 65 16:19:53 -141.915208 0.317845 BFGS: 66 16:19:53 -141.925458 0.264046 BFGS: 67 16:19:53 -141.935297 0.251779 BFGS: 68 16:19:53 -141.943545 0.330261 BFGS: 69 16:19:53 -141.952467 0.309779 BFGS: 70 16:19:53 -141.960250 0.313029 BFGS: 71 16:19:53 -141.967798 0.294918 BFGS: 72 16:19:53 -141.974883 0.286023 BFGS: 73 16:19:54 -141.981754 0.272241 BFGS: 74 16:19:54 -141.988594 0.253080 BFGS: 75 16:19:54 -141.995270 0.238989 BFGS: 76 16:19:54 -142.001996 0.216485 BFGS: 77 16:19:54 -142.008498 0.206891 BFGS: 78 16:19:54 -142.015203 0.173099 BFGS: 79 16:19:54 -142.021254 0.187430 BFGS: 80 16:19:54 -142.028178 0.115223 BFGS: 81 16:19:54 -142.033586 0.159726 BFGS: 82 16:19:54 -142.039817 0.121273 BFGS: 83 16:19:54 -142.045471 0.123524 BFGS: 84 16:19:55 -142.051303 0.103314 BFGS: 85 16:19:55 -142.056906 0.095543 BFGS: 86 16:19:55 -142.062585 0.084872 BFGS: 87 16:19:55 -142.068126 0.086571 BFGS: 88 16:19:55 -142.073807 0.089021 BFGS: 89 16:19:55 -142.079393 0.090700 BFGS: 90 16:19:55 -142.084961 0.130519 BFGS: 91 16:19:55 -142.089736 0.129088 BFGS: 92 16:19:55 -142.094931 0.121436 BFGS: 93 16:19:55 -142.100756 0.154401 BFGS: 94 16:19:55 -142.106580 0.155527 BFGS: 95 16:19:55 -142.114048 0.248736 BFGS: 96 16:19:55 -142.120410 0.223417 BFGS: 97 16:19:55 -142.128867 0.233445 BFGS: 98 16:19:56 -142.138580 0.239680 BFGS: 99 16:19:56 -142.150835 0.287695 BFGS: 100 16:19:56 -142.165242 0.279757 BFGS: 101 16:19:56 -142.184947 0.393394 BFGS: 102 16:19:56 -142.206484 0.283402 BFGS: 103 16:19:56 -142.242869 0.491710 BFGS: 104 16:19:56 -142.283651 0.269750 BFGS: 105 16:19:56 -142.313538 0.381633 BFGS: 106 16:19:56 -142.341985 0.398534 BFGS: 107 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1907 16:24:37 -145.660409 0.000000 BFGS: 1908 16:24:37 -145.660409 0.000000 BFGS: 1909 16:24:37 -145.660409 0.000000 BFGS: 1910 16:24:37 -145.660409 0.000000 BFGS: 1911 16:24:38 -145.660409 0.000001 BFGS: 1912 16:24:38 -145.660409 0.000001 BFGS: 1913 16:24:38 -145.660409 0.000001 BFGS: 1914 16:24:38 -145.660409 0.000001 BFGS: 1915 16:24:38 -145.660409 0.000001 BFGS: 1916 16:24:38 -145.660409 0.000000 BFGS: 1917 16:24:38 -145.660409 0.000000 BFGS: 1918 16:24:38 -145.660409 0.000000 BFGS: 1919 16:24:38 -145.660409 0.000000 BFGS: 1920 16:24:39 -145.660409 0.000000 BFGS: 1921 16:24:39 -145.660409 0.000000 BFGS: 1922 16:24:39 -145.660409 0.000000 BFGS: 1923 16:24:39 -145.660409 0.000000 BFGS: 1924 16:24:39 -145.660409 0.000000 BFGS: 1925 16:24:39 -145.660409 0.000000 BFGS: 1926 16:24:39 -145.660409 0.000000 BFGS: 1927 16:24:39 -145.660409 0.000001 BFGS: 1928 16:24:39 -145.660409 0.000001 BFGS: 1929 16:24:40 -145.660409 0.000001 BFGS: 1930 16:24:40 -145.660409 0.000000 BFGS: 1931 16:24:40 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0.000000 BFGS: 1956 16:24:44 -145.660409 0.000000 BFGS: 1957 16:24:44 -145.660409 0.000000 BFGS: 1958 16:24:44 -145.660409 0.000001 BFGS: 1959 16:24:45 -145.660409 0.000000 BFGS: 1960 16:24:45 -145.660409 0.000000 BFGS: 1961 16:24:45 -145.660409 0.000000 BFGS: 1962 16:24:45 -145.660409 0.000000 BFGS: 1963 16:24:45 -145.660409 0.000000 BFGS: 1964 16:24:45 -145.660409 0.000000 BFGS: 1965 16:24:46 -145.660409 0.000000 BFGS: 1966 16:24:46 -145.660409 0.000001 BFGS: 1967 16:24:46 -145.660409 0.000000 BFGS: 1968 16:24:46 -145.660409 0.000000 BFGS: 1969 16:24:46 -145.660409 0.000000 BFGS: 1970 16:24:46 -145.660409 0.000000 BFGS: 1971 16:24:46 -145.660409 0.000000 BFGS: 1972 16:24:46 -145.660409 0.000001 BFGS: 1973 16:24:46 -145.660409 0.000000 BFGS: 1974 16:24:46 -145.660409 0.000000 BFGS: 1975 16:24:46 -145.660409 0.000000 BFGS: 1976 16:24:47 -145.660409 0.000001 BFGS: 1977 16:24:47 -145.660409 0.000001 BFGS: 1978 16:24:47 -145.660409 0.000000 BFGS: 1979 16:24:47 -145.660409 0.000000 BFGS: 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0.000000 BFGS: 2029 16:24:53 -145.660409 0.000000 BFGS: 2030 16:24:54 -145.660409 0.000000 BFGS: 2031 16:24:54 -145.660409 0.000000 BFGS: 2032 16:24:54 -145.660409 0.000000 BFGS: 2033 16:24:54 -145.660409 0.000000 BFGS: 2034 16:24:54 -145.660409 0.000000 BFGS: 2035 16:24:55 -145.660409 0.000000 BFGS: 2036 16:24:55 -145.660409 0.000000 BFGS: 2037 16:24:55 -145.660409 0.000000 BFGS: 2038 16:24:55 -145.660409 0.000000 BFGS: 2039 16:24:56 -145.660409 0.000000 BFGS: 2040 16:24:56 -145.660409 0.000000 BFGS: 2041 16:24:56 -145.660409 0.000000 BFGS: 2042 16:24:56 -145.660409 0.000000 BFGS: 2043 16:24:57 -145.660409 0.000000 BFGS: 2044 16:24:57 -145.660409 0.000000 BFGS: 2045 16:24:57 -145.660409 0.000000 BFGS: 2046 16:24:57 -145.660409 0.000000 BFGS: 2047 16:24:57 -145.660409 0.000000 BFGS: 2048 16:24:58 -145.660409 0.000000 BFGS: 2049 16:24:58 -145.660409 0.000000 BFGS: 2050 16:24:58 -145.660409 0.000000 BFGS: 2051 16:24:58 -145.660409 0.000000 BFGS: 2052 16:24:58 -145.660409 0.000000 BFGS: 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-145.660409 0.000000 BFGS: 2151 16:25:13 -145.660409 0.000000 BFGS: 2152 16:25:14 -145.660409 0.000000 BFGS: 2153 16:25:14 -145.660409 0.000000 BFGS: 2154 16:25:14 -145.660409 0.000000 BFGS: 2155 16:25:14 -145.660409 0.000000 BFGS: 2156 16:25:14 -145.660409 0.000000 BFGS: 2157 16:25:15 -145.660409 0.000000 BFGS: 2158 16:25:15 -145.660409 0.000000 BFGS: 2159 16:25:15 -145.660409 0.000000 BFGS: 2160 16:25:15 -145.660409 0.000000 BFGS: 2161 16:25:16 -145.660409 0.000000 BFGS: 2162 16:25:16 -145.660409 0.000000 BFGS: 2163 16:25:16 -145.660409 0.000000 BFGS: 2164 16:25:17 -145.660409 0.000000 BFGS: 2165 16:25:17 -145.660409 0.000000 BFGS: 2166 16:25:17 -145.660409 0.000000 BFGS: 2167 16:25:17 -145.660409 0.000000 BFGS: 2168 16:25:17 -145.660409 0.000000 BFGS: 2169 16:25:17 -145.660409 0.000000 BFGS: 2170 16:25:18 -145.660409 0.000000 BFGS: 2171 16:25:18 -145.660409 0.000000 BFGS: 2172 16:25:18 -145.660409 0.000000 BFGS: 2173 16:25:18 -145.660409 0.000000 BFGS: 2174 16:25:18 -145.660409 0.000000 BFGS: 2175 16:25:18 -145.660409 0.000000 BFGS: 2176 16:25:18 -145.660409 0.000000 BFGS: 2177 16:25:18 -145.660409 0.000000 BFGS: 2178 16:25:18 -145.660409 0.000000 BFGS: 2179 16:25:18 -145.660409 0.000000 BFGS: 2180 16:25:18 -145.660409 0.000000 BFGS: 2181 16:25:19 -145.660409 0.000000 BFGS: 2182 16:25:19 -145.660409 0.000000 BFGS: 2183 16:25:19 -145.660409 0.000000 BFGS: 2184 16:25:19 -145.660409 0.000000 BFGS: 2185 16:25:19 -145.660409 0.000000 BFGS: 2186 16:25:19 -145.660409 0.000000 BFGS: 2187 16:25:19 -145.660409 0.000000 BFGS: 2188 16:25:20 -145.660409 0.000000 BFGS: 2189 16:25:20 -145.660409 0.000000 BFGS: 2190 16:25:20 -145.660409 0.000000 BFGS: 2191 16:25:20 -145.660409 0.000000 BFGS: 2192 16:25:20 -145.660409 0.000000 BFGS: 2193 16:25:21 -145.660409 0.000000 BFGS: 2194 16:25:21 -145.660409 0.000000 BFGS: 2195 16:25:21 -145.660409 0.000000 BFGS: 2196 16:25:21 -145.660409 0.000000 BFGS: 2197 16:25:22 -145.660409 0.000000 BFGS: 2198 16:25:22 -145.660409 0.000000 BFGS: 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-145.660409 0.000000 BFGS: 2224 16:25:28 -145.660409 0.000000 BFGS: 2225 16:25:29 -145.660409 0.000000 BFGS: 2226 16:25:29 -145.660409 0.000000 BFGS: 2227 16:25:29 -145.660409 0.000000 BFGS: 2228 16:25:29 -145.660409 0.000000 BFGS: 2229 16:25:30 -145.660409 0.000000 BFGS: 2230 16:25:30 -145.660409 0.000000 BFGS: 2231 16:25:30 -145.660409 0.000000 BFGS: 2232 16:25:30 -145.660409 0.000000 BFGS: 2233 16:25:30 -145.660409 0.000000 BFGS: 2234 16:25:30 -145.660409 0.000000 BFGS: 2235 16:25:31 -145.660409 0.000000 BFGS: 2236 16:25:31 -145.660409 0.000000 BFGS: 2237 16:25:31 -145.660409 0.000000 BFGS: 2238 16:25:31 -145.660409 0.000000 BFGS: 2239 16:25:32 -145.660409 0.000000 BFGS: 2240 16:25:32 -145.660409 0.000000 BFGS: 2241 16:25:32 -145.660409 0.000000 BFGS: 2242 16:25:32 -145.660409 0.000000 BFGS: 2243 16:25:33 -145.660409 0.000000 BFGS: 2244 16:25:33 -145.660409 0.000000 BFGS: 2245 16:25:33 -145.660409 0.000000 BFGS: 2246 16:25:34 -145.660409 0.000000 BFGS: 2247 16:25:34 -145.660409 0.000000 BFGS: 2248 16:25:34 -145.660409 0.000000 BFGS: 2249 16:25:34 -145.660409 0.000000 BFGS: 2250 16:25:35 -145.660409 0.000000 BFGS: 2251 16:25:35 -145.660409 0.000000 BFGS: 2252 16:25:35 -145.660409 0.000000 BFGS: 2253 16:25:35 -145.660409 0.000000 BFGS: 2254 16:25:36 -145.660409 0.000000 BFGS: 2255 16:25:36 -145.660409 0.000000 BFGS: 2256 16:25:36 -145.660409 0.000000 BFGS: 2257 16:25:36 -145.660409 0.000000 BFGS: 2258 16:25:36 -145.660409 0.000000 BFGS: 2259 16:25:36 -145.660409 0.000000 BFGS: 2260 16:25:36 -145.660409 0.000000 BFGS: 2261 16:25:37 -145.660409 0.000000 BFGS: 2262 16:25:37 -145.660409 0.000000 BFGS: 2263 16:25:37 -145.660409 0.000000 BFGS: 2264 16:25:37 -145.660409 0.000000 BFGS: 2265 16:25:37 -145.660409 0.000000 BFGS: 2266 16:25:38 -145.660409 0.000000 BFGS: 2267 16:25:38 -145.660409 0.000000 BFGS: 2268 16:25:38 -145.660409 0.000000 BFGS: 2269 16:25:39 -145.660409 0.000000 BFGS: 2270 16:25:39 -145.660409 0.000000 BFGS: 2271 16:25:39 -145.660409 0.000000 BFGS: 2272 16:25:39 -145.660409 0.000000 BFGS: 2273 16:25:39 -145.660409 0.000000 BFGS: 2274 16:25:40 -145.660409 0.000000 BFGS: 2275 16:25:40 -145.660409 0.000000 BFGS: 2276 16:25:40 -145.660409 0.000000 BFGS: 2277 16:25:41 -145.660409 0.000000 BFGS: 2278 16:25:41 -145.660409 0.000000 BFGS: 2279 16:25:41 -145.660409 0.000000 BFGS: 2280 16:25:41 -145.660409 0.000000 BFGS: 2281 16:25:42 -145.660409 0.000000 BFGS: 2282 16:25:42 -145.660409 0.000000 BFGS: 2283 16:25:42 -145.660409 0.000000 BFGS: 2284 16:25:42 -145.660409 0.000000 BFGS: 2285 16:25:42 -145.660409 0.000000 BFGS: 2286 16:25:43 -145.660409 0.000000 BFGS: 2287 16:25:43 -145.660409 0.000000 BFGS: 2288 16:25:43 -145.660409 0.000000 Minimization converged after 2288 steps. Maximum force component: 2.9771165149921063e-09 eV/Angstrom Maximum stress component: 2.000654767137466e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.14640438 0.04141732 0.83251367] [0.85359562 0.54141732 0.66748633] [0.85359562 0.95858268 0.16748633] [0.14640438 0.45858268 0.33251367] [0.87950099 0.15372615 0.88671336] [0.12049901 0.65372615 0.61328664] [0.12049901 0.84627385 0.11328664] [0.87950099 0.34627385 0.38671336] [0.934799 0.91951035 0.82045632] [0.065201 0.41951035 0.67954368] [0.065201 0.08048965 0.17954368] [0.934799 0.58048965 0.32045632] [0.0996598 0.1696503 0.62626965] [0.9003402 0.6696503 0.87373035] [0.9003402 0.8303497 0.37373035] [0.0996598 0.3303497 0.12626965] [0.31198785 0.28107192 0.64441718] [0.68801215 0.78107192 0.85558282] [0.68801215 0.71892808 0.35558282] [0.31198785 0.21892808 0.14441718] [0.00763863 0.08565766 0.82089722] [0.99236137 0.58565766 0.67910278] [0.99236137 0.91434234 0.17910278] [0.00763863 0.41434234 0.32089722] [0.13457615 0.25042328 0.67783349] [0.86542385 0.75042328 0.82216651] [0.86542385 0.74957672 0.32216651] [0.13457615 0.24957672 0.17783349] [0.26427807 0.74766651 0.41810013] [0.73572193 0.24766651 0.08189987] [0.73572193 0.25233349 0.58189987] [0.26427807 0.75233349 0.91810013] [0.36924516 0.80376185 0.31457731] [0.63075484 0.30376185 0.18542269] [0.63075484 0.19623815 0.68542269] [0.36924516 0.69623815 0.81457731] [0.33717157 0.49377377 0.43726884] [0.66282843 0.99377377 0.06273116] [0.66282843 0.50622623 0.56273116] [0.33717157 0.00622623 0.93726884] [0.28529697 0.91445516 0.48120298] [0.71470303 0.41445516 0.01879702] [0.71470303 0.08554484 0.51879702] [0.28529697 0.58554484 0.98120298]] cellpar = Cell([[5.72942295147775, 8.349505123401063e-17, 2.1524319667700325], [-3.479412867755528e-17, 5.542591541342187, 1.2980347338960507e-16], [1.933262900340572, 2.272415164634134e-16, 14.21350997801929]]) forces = [[ 1.49077412e-09 -1.17960656e-09 1.87819113e-09] [-1.49077412e-09 -1.17960656e-09 -1.87819113e-09] [-1.49077412e-09 1.17960656e-09 -1.87819113e-09] [ 1.49077412e-09 1.17960656e-09 1.87819113e-09] [ 8.47543086e-11 -2.43799578e-10 7.92617904e-10] [-8.47543086e-11 -2.43799578e-10 -7.92617904e-10] [-8.47543086e-11 2.43799578e-10 -7.92617904e-10] [ 8.47543086e-11 2.43799578e-10 7.92617904e-10] [ 5.58101310e-10 -2.46946105e-09 -7.27641948e-11] [-5.58101310e-10 -2.46946105e-09 7.27641948e-11] [-5.58101310e-10 2.46946105e-09 7.27641948e-11] [ 5.58101310e-10 2.46946105e-09 -7.27641948e-11] [-1.71798439e-11 7.50517725e-10 1.88511910e-10] [ 1.71798439e-11 7.50517725e-10 -1.88511910e-10] [ 1.71798439e-11 -7.50517725e-10 -1.88511910e-10] [-1.71798439e-11 -7.50517725e-10 1.88511910e-10] [-2.49929673e-09 -1.13744242e-09 7.76772196e-10] [ 2.49929673e-09 -1.13744242e-09 -7.76772196e-10] [ 2.49929673e-09 1.13744242e-09 -7.76772196e-10] [-2.49929673e-09 1.13744242e-09 7.76772196e-10] [-1.66190091e-09 1.91239865e-09 -2.97711651e-09] [ 1.66190091e-09 1.91239865e-09 2.97711651e-09] [ 1.66190091e-09 -1.91239865e-09 2.97711651e-09] [-1.66190091e-09 -1.91239865e-09 -2.97711651e-09] [ 2.74794392e-09 2.82324029e-09 -7.36320377e-10] [-2.74794392e-09 2.82324029e-09 7.36320377e-10] [-2.74794392e-09 -2.82324029e-09 7.36320377e-10] [ 2.74794392e-09 -2.82324029e-09 -7.36320377e-10] [-6.00763252e-11 -1.92927193e-10 -9.49187533e-11] [ 6.00763252e-11 -1.92927193e-10 9.49187533e-11] [ 6.00763252e-11 1.92927193e-10 9.49187533e-11] [-6.00763252e-11 1.92927193e-10 -9.49187533e-11] [ 2.10821430e-10 1.75273456e-10 3.33394770e-10] [-2.10821430e-10 1.75273456e-10 -3.33394770e-10] [-2.10821430e-10 -1.75273456e-10 -3.33394770e-10] [ 2.10821430e-10 -1.75273456e-10 3.33394770e-10] [ 4.55108402e-10 2.90868236e-10 4.16717095e-10] [-4.55108402e-10 2.90868236e-10 -4.16717095e-10] [-4.55108402e-10 -2.90868236e-10 -4.16717095e-10] [ 4.55108402e-10 -2.90868236e-10 4.16717095e-10] [ 4.21796490e-10 1.59219494e-10 -3.91987859e-10] [-4.21796490e-10 1.59219494e-10 3.91987859e-10] [-4.21796490e-10 -1.59219494e-10 3.91987859e-10] [ 4.21796490e-10 -1.59219494e-10 -3.91987859e-10]] stress = [ 2.00065477e-11 5.25077752e-12 -1.42266555e-11 -1.15042236e-28 -8.11450552e-12 5.77668088e-29] energy per atom = -3.2628505569612116 =============================================== 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