element(s): ['H', 'N', 'O'] AFLOW prototype label: A7BC6_oP56_19_7a_a_6a Parameter names: ['a', 'b/a', 'c/a', '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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7819', '2.525741', '3.8444962', '0.75826382', '0.57508074', '0.30804349', '0.069580028', '0.47466775', '0.33740194', '0.66719563', '0.78959138', '0.62209104', '0.93090302', '0.68249418', '0.6715804', '0.69026038', '0.59514133', '0.55939346', '0.64225122', '0.41719309', '0.54291351', '0.72889511', '0.52191472', '0.45210387', '0.80858077', '0.2703908', '0.66892377', '0.93174813', '0.38356392', '0.70027565', '0.81676149', '0.15918417', '0.71776008', '0.67494182', '0.26458248', '0.58913114', '0.92057262', '0.55376554', '0.35993876', '0.59981561', '0.51308152', '0.51422178', '0.82185586', '0.70678413', '0.61194775'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.75826382 0.57508074 0.30804349] [0.06958003 0.47466775 0.33740194] [0.66719563 0.78959138 0.62209104] [0.93090302 0.68249418 0.6715804 ] [0.69026038 0.59514133 0.55939346] [0.64225122 0.41719309 0.54291351] [0.72889511 0.52191472 0.45210387] [0.80858077 0.2703908 0.66892377] [0.93174813 0.38356392 0.70027565] [0.81676149 0.15918417 0.71776008] [0.67494182 0.26458248 0.58913114] [0.92057262 0.55376554 0.35993876] [0.59981561 0.51308152 0.51422178] [0.82185586 0.70678413 0.61194775]] spacegroup = 19 cell = [[3.7819, 0, 0], [0, 9.5521, 0], [0, 0, 14.5395]] ========================================= Step Time Energy fmax BFGS: 0 16:59:12 -163.114093 22.575748 BFGS: 1 16:59:13 -176.567249 24.418097 BFGS: 2 16:59:14 -185.169961 13.077243 BFGS: 3 16:59:15 -189.841100 9.038819 BFGS: 4 16:59:15 -193.574151 9.085924 BFGS: 5 16:59:16 -197.314878 9.379150 BFGS: 6 16:59:16 -200.782703 10.009444 BFGS: 7 16:59:17 -203.853642 10.959909 BFGS: 8 16:59:17 -206.466091 9.866865 BFGS: 9 16:59:17 -208.530278 8.555392 BFGS: 10 16:59:18 -210.302881 5.110069 BFGS: 11 16:59:19 -211.670843 4.669759 BFGS: 12 16:59:19 -213.359079 4.623745 BFGS: 13 16:59:20 -212.870249 7.305272 BFGS: 14 16:59:20 -214.024134 5.407591 BFGS: 15 16:59:21 -213.890854 6.288064 BFGS: 16 16:59:21 -215.096275 3.218151 BFGS: 17 16:59:22 -214.630506 6.284319 BFGS: 18 16:59:23 -215.720229 2.568596 BFGS: 19 16:59:24 -215.920053 1.481375 BFGS: 20 16:59:24 -216.258678 2.060992 BFGS: 21 16:59:25 -216.736078 2.620220 BFGS: 22 16:59:25 -217.143472 2.664071 BFGS: 23 16:59:26 -217.397815 1.861290 BFGS: 24 16:59:26 -217.668510 1.459806 BFGS: 25 16:59:27 -217.845454 0.822742 BFGS: 26 16:59:28 -218.004134 0.737750 BFGS: 27 16:59:28 -218.049479 0.765571 BFGS: 28 16:59:29 -218.134740 0.964869 BFGS: 29 16:59:29 -218.243481 0.752564 BFGS: 30 16:59:30 -218.338718 0.874606 BFGS: 31 16:59:31 -218.450556 0.944055 BFGS: 32 16:59:31 -218.544581 1.315795 BFGS: 33 16:59:32 -218.658940 2.165967 BFGS: 34 16:59:32 -218.764136 1.767956 BFGS: 35 16:59:33 -218.832051 8.338668 BFGS: 36 16:59:34 -218.913017 3.884285 BFGS: 37 16:59:35 -219.168888 2.357918 BFGS: 38 16:59:36 -219.274665 2.224146 BFGS: 39 16:59:36 -219.369239 1.449548 BFGS: 40 16:59:36 -219.459759 0.828072 BFGS: 41 16:59:37 -219.541178 0.871328 BFGS: 42 16:59:37 -219.613864 0.809917 BFGS: 43 16:59:38 -219.684490 0.703698 BFGS: 44 16:59:38 -219.748483 0.692654 BFGS: 45 16:59:39 -219.808727 0.818578 BFGS: 46 16:59:39 -219.864662 0.897091 BFGS: 47 16:59:40 -219.912544 0.928106 BFGS: 48 16:59:40 -219.959908 0.927673 BFGS: 49 16:59:41 -220.006916 0.898651 BFGS: 50 16:59:41 -220.056287 0.846859 BFGS: 51 16:59:41 -220.102870 0.780021 BFGS: 52 16:59:42 -220.158775 0.694073 BFGS: 53 16:59:42 -220.224245 0.606160 BFGS: 54 16:59:43 -220.270788 0.508506 BFGS: 55 16:59:43 -220.315661 0.420210 BFGS: 56 16:59:44 -220.361396 0.395046 BFGS: 57 16:59:45 -220.404772 0.363053 BFGS: 58 16:59:45 -220.457664 0.342450 BFGS: 59 16:59:46 -220.499215 0.341026 BFGS: 60 16:59:46 -220.543311 0.340120 BFGS: 61 16:59:47 -220.592578 0.340763 BFGS: 62 16:59:47 -220.634621 0.341350 BFGS: 63 16:59:47 -220.675197 0.343221 BFGS: 64 16:59:48 -220.712307 0.345183 BFGS: 65 16:59:49 -220.749613 0.347993 BFGS: 66 16:59:49 -220.788813 0.350994 BFGS: 67 16:59:49 -220.822930 0.363975 BFGS: 68 16:59:50 -220.856282 0.373486 BFGS: 69 16:59:51 -220.900553 0.375712 BFGS: 70 16:59:51 -220.932064 0.374066 BFGS: 71 16:59:52 -220.963267 0.370443 BFGS: 72 16:59:52 -220.995270 0.374184 BFGS: 73 16:59:53 -221.027255 0.377374 BFGS: 74 16:59:53 -221.067720 0.380704 BFGS: 75 16:59:53 -221.097279 0.383189 BFGS: 76 16:59:54 -221.126344 0.385837 BFGS: 77 16:59:54 -221.160519 0.387675 BFGS: 78 16:59:55 -221.189150 0.389732 BFGS: 79 16:59:55 -221.217815 0.390629 BFGS: 80 16:59:56 -221.248493 0.392111 BFGS: 81 16:59:56 -221.292062 0.393655 BFGS: 82 16:59:57 -221.325255 0.395589 BFGS: 83 16:59:57 -221.356820 0.395286 BFGS: 84 16:59:58 -221.383855 0.396149 BFGS: 85 16:59:58 -221.426610 0.395457 BFGS: 86 16:59:58 -221.468407 0.397796 BFGS: 87 16:59:59 -221.497884 0.395819 BFGS: 88 16:59:59 -221.545172 0.397403 BFGS: 89 17:00:00 -221.575006 0.395969 BFGS: 90 17:00:00 -221.602263 0.394513 BFGS: 91 17:00:01 -221.634787 0.393146 BFGS: 92 17:00:01 -221.682821 0.403041 BFGS: 93 17:00:02 -221.712202 0.402663 BFGS: 94 17:00:02 -221.740307 0.418415 BFGS: 95 17:00:02 -221.768268 0.418869 BFGS: 96 17:00:02 -221.796817 0.433529 BFGS: 97 17:00:02 -221.828765 0.432870 BFGS: 98 17:00:02 -221.850821 0.443852 BFGS: 99 17:00:02 -221.888207 0.446414 BFGS: 100 17:00:02 -221.922850 0.456530 BFGS: 101 17:00:02 -221.952504 0.461694 BFGS: 102 17:00:03 -221.988136 0.468973 BFGS: 103 17:00:03 -222.024705 0.474390 BFGS: 104 17:00:03 -222.054758 0.478004 BFGS: 105 17:00:03 -222.089615 0.485140 BFGS: 106 17:00:03 -222.120031 0.486204 BFGS: 107 17:00:03 -222.159423 0.482968 BFGS: 108 17:00:03 -222.202842 0.620973 BFGS: 109 17:00:03 -222.245138 0.607425 BFGS: 110 17:00:03 -222.283885 0.616684 BFGS: 111 17:00:03 -222.349110 0.608320 BFGS: 112 17:00:03 -222.391261 0.650648 BFGS: 113 17:00:03 -222.429961 0.712024 BFGS: 114 17:00:03 -222.467147 0.762290 BFGS: 115 17:00:03 -222.481197 0.819542 BFGS: 116 17:00:03 -222.528118 0.867611 BFGS: 117 17:00:04 -222.563276 0.922280 BFGS: 118 17:00:04 -222.608322 0.953832 BFGS: 119 17:00:04 -222.642627 0.992137 BFGS: 120 17:00:04 -222.676737 0.993173 BFGS: 121 17:00:04 -222.710517 0.996853 BFGS: 122 17:00:04 -222.749660 0.973419 BFGS: 123 17:00:04 -222.788253 0.952161 BFGS: 124 17:00:04 -222.825846 0.916374 BFGS: 125 17:00:04 -222.859269 0.884615 BFGS: 126 17:00:04 -222.901675 0.850692 BFGS: 127 17:00:04 -222.935230 0.819511 BFGS: 128 17:00:04 -222.967515 0.790699 BFGS: 129 17:00:05 -223.006537 0.761300 BFGS: 130 17:00:05 -223.047291 0.737106 BFGS: 131 17:00:05 -223.083669 0.714475 BFGS: 132 17:00:06 -223.117310 0.699038 BFGS: 133 17:00:06 -223.151262 0.680640 BFGS: 134 17:00:06 -223.188551 0.667947 BFGS: 135 17:00:07 -223.221602 0.658625 BFGS: 136 17:00:07 -223.260071 0.651919 BFGS: 137 17:00:08 -223.301066 0.647011 BFGS: 138 17:00:08 -223.333173 0.646147 BFGS: 139 17:00:09 -223.375281 0.652996 BFGS: 140 17:00:09 -223.416664 0.658662 BFGS: 141 17:00:10 -223.450786 0.671175 BFGS: 142 17:00:10 -223.491654 0.686054 BFGS: 143 17:00:11 -223.522206 0.702978 BFGS: 144 17:00:12 -223.552632 0.731824 BFGS: 145 17:00:12 -223.606449 0.762572 BFGS: 146 17:00:12 -223.655176 0.780769 BFGS: 147 17:00:13 -223.693552 0.821913 BFGS: 148 17:00:14 -223.723501 0.865114 BFGS: 149 17:00:15 -223.750493 0.968922 BFGS: 150 17:00:15 -223.783739 1.033648 BFGS: 151 17:00:15 -223.807686 1.049776 BFGS: 152 17:00:16 -223.836614 1.106450 BFGS: 153 17:00:16 -223.888339 1.135035 BFGS: 154 17:00:17 -223.921224 1.165701 BFGS: 155 17:00:17 -223.948022 1.198622 BFGS: 156 17:00:17 -223.985773 1.237901 BFGS: 157 17:00:18 -224.012882 1.258191 BFGS: 158 17:00:18 -224.040844 1.294480 BFGS: 159 17:00:19 -224.072505 1.314916 BFGS: 160 17:00:19 -224.120616 1.335713 BFGS: 161 17:00:20 -224.152057 1.339249 BFGS: 162 17:00:20 -224.181604 1.357312 BFGS: 163 17:00:20 -224.298975 1.355584 BFGS: 164 17:00:21 -224.246863 1.338547 BFGS: 165 17:00:22 -224.370377 1.372071 BFGS: 166 17:00:22 -224.401579 1.312363 BFGS: 167 17:00:23 -224.440530 1.361050 BFGS: 168 17:00:23 -224.476128 1.322637 BFGS: 169 17:00:24 -224.532069 1.283496 BFGS: 170 17:00:24 -224.572952 1.234044 BFGS: 171 17:00:25 -224.620146 1.151525 BFGS: 172 17:00:25 -224.667892 1.111425 BFGS: 173 17:00:26 -224.703116 1.041668 BFGS: 174 17:00:26 -224.738206 0.998203 BFGS: 175 17:00:26 -224.779085 0.975851 BFGS: 176 17:00:27 -224.815918 0.970650 BFGS: 177 17:00:27 -224.849818 0.957459 BFGS: 178 17:00:27 -224.891614 0.939193 BFGS: 179 17:00:27 -224.927759 0.911438 BFGS: 180 17:00:27 -224.972524 0.875557 BFGS: 181 17:00:27 -225.006243 0.831902 BFGS: 182 17:00:27 -225.047317 0.778900 BFGS: 183 17:00:27 -225.079633 0.716012 BFGS: 184 17:00:27 -225.115552 0.644599 BFGS: 185 17:00:28 -225.149616 0.564570 BFGS: 186 17:00:28 -225.182456 0.478877 BFGS: 187 17:00:28 -225.219397 0.468150 BFGS: 188 17:00:28 -225.252076 0.469010 BFGS: 189 17:00:29 -225.285681 0.466265 BFGS: 190 17:00:29 -225.320235 0.462833 BFGS: 191 17:00:29 -225.365617 0.455741 BFGS: 192 17:00:30 -225.403131 0.446865 BFGS: 193 17:00:30 -225.442212 0.465296 BFGS: 194 17:00:30 -225.488207 0.507324 BFGS: 195 17:00:31 -225.548829 0.548800 BFGS: 196 17:00:31 -225.590346 0.599931 BFGS: 197 17:00:32 -225.650599 0.675772 BFGS: 198 17:00:32 -225.699309 0.743978 BFGS: 199 17:00:33 -225.745543 0.802816 BFGS: 200 17:00:33 -225.803754 0.848872 BFGS: 201 17:00:34 -225.851174 0.887912 BFGS: 202 17:00:34 -225.898305 0.916787 BFGS: 203 17:00:35 -225.945774 0.937361 BFGS: 204 17:00:36 -226.017726 0.947504 BFGS: 205 17:00:36 -226.071873 0.952865 BFGS: 206 17:00:37 -226.112840 0.981822 BFGS: 207 17:00:37 -226.153007 1.022228 BFGS: 208 17:00:38 -226.196769 1.051767 BFGS: 209 17:00:38 -226.235632 1.088884 BFGS: 210 17:00:38 -226.286929 1.116617 BFGS: 211 17:00:39 -226.334558 1.147769 BFGS: 212 17:00:39 -226.385602 1.171054 BFGS: 213 17:00:40 -226.456028 1.192741 BFGS: 214 17:00:40 -226.518449 1.207049 BFGS: 215 17:00:41 -226.556806 1.234566 BFGS: 216 17:00:41 -226.614904 1.243046 BFGS: 217 17:00:41 -226.643829 1.263183 BFGS: 218 17:00:42 -226.685951 1.276861 BFGS: 219 17:00:43 -226.738625 1.236782 BFGS: 220 17:00:43 -226.774723 1.216350 BFGS: 221 17:00:44 -226.815262 1.188639 BFGS: 222 17:00:44 -226.853556 1.150056 BFGS: 223 17:00:45 -226.884583 1.114511 BFGS: 224 17:00:45 -226.920505 1.065868 BFGS: 225 17:00:46 -226.964910 1.018748 BFGS: 226 17:00:46 -227.008717 0.961945 BFGS: 227 17:00:46 -227.053203 0.906251 BFGS: 228 17:00:46 -227.095065 0.839130 BFGS: 229 17:00:46 -227.142953 0.766236 BFGS: 230 17:00:47 -227.173117 0.686385 BFGS: 231 17:00:47 -227.197416 0.620944 BFGS: 232 17:00:48 -227.241552 0.636596 BFGS: 233 17:00:48 -227.268646 0.677068 BFGS: 234 17:00:49 -227.307602 0.719806 BFGS: 235 17:00:49 -227.360238 0.709716 BFGS: 236 17:00:50 -227.406759 0.738044 BFGS: 237 17:00:50 -227.471989 0.841886 BFGS: 238 17:00:51 -227.486822 0.747009 BFGS: 239 17:00:51 -227.540155 0.472019 BFGS: 240 17:00:52 -227.548213 0.595711 BFGS: 241 17:00:52 -227.559119 0.293123 BFGS: 242 17:00:53 -227.607699 0.409489 BFGS: 243 17:00:53 -227.633694 0.447008 BFGS: 244 17:00:53 -227.653615 0.444541 BFGS: 245 17:00:54 -227.659112 0.435257 BFGS: 246 17:00:54 -227.676409 0.439426 BFGS: 247 17:00:55 -227.692791 0.422249 BFGS: 248 17:00:55 -227.716140 0.382770 BFGS: 249 17:00:55 -227.727012 0.425735 BFGS: 250 17:00:56 -227.756032 0.368259 BFGS: 251 17:00:56 -227.760722 0.281620 BFGS: 252 17:00:56 -227.776953 0.252875 BFGS: 253 17:00:57 -227.794282 0.250880 BFGS: 254 17:00:57 -227.793605 0.206819 BFGS: 255 17:00:57 -227.809029 0.241315 BFGS: 256 17:00:58 -227.816624 0.216694 BFGS: 257 17:00:58 -227.834902 0.200422 BFGS: 258 17:00:58 -227.860440 0.198088 BFGS: 259 17:00:59 -227.873970 0.261868 BFGS: 260 17:00:59 -227.885906 0.311726 BFGS: 261 17:00:59 -227.899465 0.327602 BFGS: 262 17:01:00 -227.899682 0.324396 BFGS: 263 17:01:00 -227.895177 0.308537 BFGS: 264 17:01:00 -227.901488 0.304480 BFGS: 265 17:01:00 -227.913555 0.304638 BFGS: 266 17:01:01 -227.918234 0.298848 BFGS: 267 17:01:01 -227.929386 0.295334 BFGS: 268 17:01:01 -227.921787 0.284802 BFGS: 269 17:01:02 -227.933826 0.273123 BFGS: 270 17:01:02 -227.940930 0.263458 BFGS: 271 17:01:03 -227.946707 0.254898 BFGS: 272 17:01:03 -227.955638 0.250079 BFGS: 273 17:01:03 -227.944487 0.239117 BFGS: 274 17:01:04 -227.952542 0.234916 BFGS: 275 17:01:04 -227.960659 0.231278 BFGS: 276 17:01:05 -227.872411 0.355949 BFGS: 277 17:01:06 -227.875211 0.354564 BFGS: 278 17:01:06 -227.884249 0.344126 BFGS: 279 17:01:07 -227.892519 0.320019 BFGS: 280 17:01:07 -227.908706 0.281999 BFGS: 281 17:01:08 -227.909535 0.275062 BFGS: 282 17:01:08 -227.923597 0.303084 BFGS: 283 17:01:08 -227.940829 0.317542 BFGS: 284 17:01:09 -227.954772 0.326663 BFGS: 285 17:01:09 -227.973145 0.331871 BFGS: 286 17:01:10 -227.988643 0.332678 BFGS: 287 17:01:10 -228.004222 0.334844 BFGS: 288 17:01:11 -228.015818 0.333648 BFGS: 289 17:01:11 -228.026599 0.328253 BFGS: 290 17:01:12 -228.036636 0.320474 BFGS: 291 17:01:12 -228.045986 0.320768 BFGS: 292 17:01:12 -228.078596 0.298164 BFGS: 293 17:01:12 -228.090359 0.271540 BFGS: 294 17:01:13 -228.115150 0.229997 BFGS: 295 17:01:13 -228.117998 0.197723 BFGS: 296 17:01:14 -228.128630 0.180695 BFGS: 297 17:01:14 -228.116959 0.207544 BFGS: 298 17:01:15 -228.126639 0.211158 BFGS: 299 17:01:15 -228.128611 0.197050 BFGS: 300 17:01:15 -228.134241 0.177666 BFGS: 301 17:01:16 -228.142132 0.142926 BFGS: 302 17:01:16 -228.147912 0.158224 BFGS: 303 17:01:17 -228.168368 0.150236 BFGS: 304 17:01:17 -228.169286 0.175241 BFGS: 305 17:01:17 -228.182572 0.172115 BFGS: 306 17:01:18 -228.211029 0.169334 BFGS: 307 17:01:19 -228.216131 0.157445 BFGS: 308 17:01:19 -228.229773 0.152392 BFGS: 309 17:01:19 -228.244806 0.128909 BFGS: 310 17:01:20 -228.253096 0.156378 BFGS: 311 17:01:20 -228.271774 0.172065 BFGS: 312 17:01:21 -228.280098 0.197466 BFGS: 313 17:01:21 -228.298880 0.222846 BFGS: 314 17:01:21 -228.283084 0.239842 BFGS: 315 17:01:22 -228.292787 0.248770 BFGS: 316 17:01:22 -228.300866 0.230421 BFGS: 317 17:01:23 -228.313743 0.216613 BFGS: 318 17:01:23 -228.308931 0.149849 BFGS: 319 17:01:24 -228.312987 0.168520 BFGS: 320 17:01:24 -228.309591 0.183379 BFGS: 321 17:01:25 -228.321817 0.173006 BFGS: 322 17:01:25 -228.321784 0.169938 BFGS: 323 17:01:26 -228.326996 0.182753 BFGS: 324 17:01:26 -228.340055 0.183669 BFGS: 325 17:01:26 -228.343681 0.194619 BFGS: 326 17:01:27 -228.350014 0.201459 BFGS: 327 17:01:27 -228.358910 0.201731 BFGS: 328 17:01:28 -228.372194 0.189279 BFGS: 329 17:01:28 -228.373817 0.166655 BFGS: 330 17:01:28 -228.375543 0.166325 BFGS: 331 17:01:29 -228.380317 0.156417 BFGS: 332 17:01:29 -228.381737 0.130966 BFGS: 333 17:01:30 -228.383377 0.103587 BFGS: 334 17:01:30 -228.384505 0.115683 BFGS: 335 17:01:31 -228.385857 0.154214 BFGS: 336 17:01:31 -228.390853 0.168810 BFGS: 337 17:01:31 -228.392213 0.171558 BFGS: 338 17:01:32 -228.393654 0.191515 BFGS: 339 17:01:32 -228.389570 0.197988 BFGS: 340 17:01:32 -228.392051 0.203369 BFGS: 341 17:01:33 -228.393748 0.211761 BFGS: 342 17:01:33 -228.395645 0.184938 BFGS: 343 17:01:33 -228.397953 0.159527 BFGS: 344 17:01:34 -228.399736 0.145452 BFGS: 345 17:01:34 -228.401479 0.126185 BFGS: 346 17:01:35 -228.402587 0.100949 BFGS: 347 17:01:35 -228.403863 0.096696 BFGS: 348 17:01:36 -228.405492 0.112818 BFGS: 349 17:01:36 -228.407509 0.115735 BFGS: 350 17:01:37 -228.403197 0.105800 BFGS: 351 17:01:37 -228.404275 0.106742 BFGS: 352 17:01:38 -228.417106 0.111368 BFGS: 353 17:01:38 -228.424115 0.123797 BFGS: 354 17:01:39 -228.424790 0.122378 BFGS: 355 17:01:39 -228.426276 0.082301 BFGS: 356 17:01:40 -228.424900 0.074948 BFGS: 357 17:01:40 -228.418636 0.067725 BFGS: 358 17:01:40 -228.419076 0.100338 BFGS: 359 17:01:41 -228.419716 0.121375 BFGS: 360 17:01:41 -228.420426 0.112238 BFGS: 361 17:01:41 -228.420798 0.080565 BFGS: 362 17:01:42 -228.421080 0.058467 BFGS: 363 17:01:42 -228.421329 0.050851 BFGS: 364 17:01:42 -228.421611 0.042982 BFGS: 365 17:01:43 -228.421905 0.033282 BFGS: 366 17:01:43 -228.410073 0.028594 BFGS: 367 17:01:43 -228.407934 0.062230 BFGS: 368 17:01:43 -228.412104 0.049262 BFGS: 369 17:01:44 -228.412284 0.035679 BFGS: 370 17:01:44 -228.412427 0.041610 BFGS: 371 17:01:44 -228.412589 0.047418 BFGS: 372 17:01:45 -228.412771 0.054880 BFGS: 373 17:01:45 -228.408944 0.054487 BFGS: 374 17:01:45 -228.413036 0.045190 BFGS: 375 17:01:46 -228.409152 0.041998 BFGS: 376 17:01:46 -228.413164 0.037267 BFGS: 377 17:01:46 -228.413209 0.037062 BFGS: 378 17:01:47 -228.413464 0.039143 BFGS: 379 17:01:47 -228.409601 0.038517 BFGS: 380 17:01:48 -228.409723 0.035662 BFGS: 381 17:01:48 -228.413764 0.029413 BFGS: 382 17:01:49 -228.409886 0.027249 BFGS: 383 17:01:49 -228.409944 0.024637 BFGS: 384 17:01:50 -228.409995 0.024305 BFGS: 385 17:01:50 -228.410006 0.024737 BFGS: 386 17:01:50 -228.410023 0.025434 BFGS: 387 17:01:51 -228.410053 0.026697 BFGS: 388 17:01:52 -228.410101 0.028010 BFGS: 389 17:01:52 -228.410170 0.029314 BFGS: 390 17:01:52 -228.410253 0.027947 BFGS: 391 17:01:53 -228.410320 0.025811 BFGS: 392 17:01:53 -228.410359 0.024582 BFGS: 393 17:01:53 -228.410383 0.023587 BFGS: 394 17:01:54 -228.414353 0.026192 BFGS: 395 17:01:55 -228.414372 0.028299 BFGS: 396 17:01:55 -228.420519 0.029359 BFGS: 397 17:01:55 -228.420366 0.052533 BFGS: 398 17:01:56 -228.420599 0.035172 BFGS: 399 17:01:56 -228.420637 0.032133 BFGS: 400 17:01:57 -228.420714 0.027987 BFGS: 401 17:01:57 -228.420755 0.029540 BFGS: 402 17:01:58 -228.420820 0.030199 BFGS: 403 17:01:58 -228.420864 0.029486 BFGS: 404 17:01:59 -228.420900 0.026711 BFGS: 405 17:01:59 -228.420921 0.025447 BFGS: 406 17:01:59 -228.420944 0.024339 BFGS: 407 17:02:00 -228.420985 0.024193 BFGS: 408 17:02:00 -228.421055 0.025414 BFGS: 409 17:02:01 -228.421149 0.027897 BFGS: 410 17:02:01 -228.421236 0.030212 BFGS: 411 17:02:02 -228.421302 0.032421 BFGS: 412 17:02:02 -228.421347 0.033611 BFGS: 413 17:02:03 -228.421398 0.035449 BFGS: 414 17:02:03 -228.421454 0.037501 BFGS: 415 17:02:03 -228.421528 0.040065 BFGS: 416 17:02:03 -228.421607 0.041786 BFGS: 417 17:02:04 -228.421688 0.042958 BFGS: 418 17:02:04 -228.421772 0.042596 BFGS: 419 17:02:04 -228.421813 0.041411 BFGS: 420 17:02:05 -228.421823 0.040006 BFGS: 421 17:02:05 -228.421826 0.039187 BFGS: 422 17:02:05 -228.421831 0.038323 BFGS: 423 17:02:06 -228.421843 0.037493 BFGS: 424 17:02:06 -228.421870 0.036509 BFGS: 425 17:02:07 -228.421922 0.035877 BFGS: 426 17:02:07 -228.422000 0.040620 BFGS: 427 17:02:07 -228.422076 0.039947 BFGS: 428 17:02:08 -228.422120 0.034981 BFGS: 429 17:02:08 -228.422144 0.033033 BFGS: 430 17:02:09 -228.422169 0.034223 BFGS: 431 17:02:09 -228.422213 0.034184 BFGS: 432 17:02:10 -228.422281 0.031853 BFGS: 433 17:02:10 -228.422361 0.027723 BFGS: 434 17:02:11 -228.422421 0.027251 BFGS: 435 17:02:11 -228.422456 0.032041 BFGS: 436 17:02:11 -228.422488 0.035636 BFGS: 437 17:02:12 -228.422531 0.038807 BFGS: 438 17:02:12 -228.422611 0.041733 BFGS: 439 17:02:12 -228.422740 0.042879 BFGS: 440 17:02:13 -228.422922 0.041387 BFGS: 441 17:02:13 -228.423095 0.037449 BFGS: 442 17:02:14 -228.423188 0.032010 BFGS: 443 17:02:14 -228.423215 0.028523 BFGS: 444 17:02:14 -228.423226 0.028048 BFGS: 445 17:02:15 -228.423239 0.028153 BFGS: 446 17:02:15 -228.423260 0.029225 BFGS: 447 17:02:16 -228.423297 0.031186 BFGS: 448 17:02:16 -228.423348 0.034083 BFGS: 449 17:02:17 -228.423386 0.035287 BFGS: 450 17:02:17 -228.423394 0.034238 BFGS: 451 17:02:18 -228.423394 0.033195 BFGS: 452 17:02:18 -228.423393 0.032267 BFGS: 453 17:02:19 -228.423393 0.032382 BFGS: 454 17:02:19 -228.423394 0.032397 BFGS: 455 17:02:20 -228.423396 0.032242 BFGS: 456 17:02:20 -228.423395 0.032258 BFGS: 457 17:02:21 -228.423395 0.032284 BFGS: 458 17:02:21 -228.423395 0.032294 BFGS: 459 17:02:21 -228.423395 0.032291 BFGS: 460 17:02:22 -228.423395 0.032235 BFGS: 461 17:02:22 -228.423396 0.032204 BFGS: 462 17:02:23 -228.423402 0.032195 BFGS: 463 17:02:23 -228.423408 0.031965 BFGS: 464 17:02:24 -228.423532 0.029800 BFGS: 465 17:02:24 -228.423686 0.033783 BFGS: 466 17:02:24 -228.423634 0.059422 BFGS: 467 17:02:25 -228.424380 0.072781 BFGS: 468 17:02:25 -228.438386 0.066931 BFGS: 469 17:02:25 -228.447759 0.057540 BFGS: 470 17:02:26 -228.450140 0.030556 BFGS: 471 17:02:26 -228.450287 0.015068 BFGS: 472 17:02:26 -228.450298 0.014507 BFGS: 473 17:02:27 -228.450296 0.014901 BFGS: 474 17:02:27 -228.450294 0.015674 BFGS: 475 17:02:28 -228.450293 0.016923 BFGS: 476 17:02:28 -228.450291 0.019108 BFGS: 477 17:02:29 -228.450291 0.020321 BFGS: 478 17:02:29 -228.450290 0.021961 BFGS: 479 17:02:30 -228.450290 0.021963 BFGS: 480 17:02:30 -228.450290 0.021937 BFGS: 481 17:02:31 -228.450290 0.021919 BFGS: 482 17:02:31 -228.450290 0.021830 BFGS: 483 17:02:32 -228.450290 0.021723 BFGS: 484 17:02:32 -228.450290 0.021538 BFGS: 485 17:02:33 -228.450290 0.021241 BFGS: 486 17:02:33 -228.450291 0.020745 BFGS: 487 17:02:34 -228.450293 0.019912 BFGS: 488 17:02:34 -228.450299 0.018493 BFGS: 489 17:02:35 -228.450316 0.016095 BFGS: 490 17:02:35 -228.450878 0.015526 BFGS: 491 17:02:35 -228.451014 0.016219 BFGS: 492 17:02:36 -228.451156 0.020163 BFGS: 493 17:02:36 -228.451347 0.017815 BFGS: 494 17:02:36 -228.451418 0.013712 BFGS: 495 17:02:36 -228.451436 0.011707 BFGS: 496 17:02:36 -228.451439 0.011342 BFGS: 497 17:02:37 -228.451441 0.011112 BFGS: 498 17:02:37 -228.451442 0.011024 BFGS: 499 17:02:37 -228.451443 0.011254 BFGS: 500 17:02:38 -228.451443 0.011397 BFGS: 501 17:02:38 -228.451443 0.012093 BFGS: 502 17:02:38 -228.451443 0.012863 BFGS: 503 17:02:39 -228.451444 0.014271 BFGS: 504 17:02:39 -228.451445 0.016355 BFGS: 505 17:02:40 -228.451451 0.019676 BFGS: 506 17:02:40 -228.451466 0.024645 BFGS: 507 17:02:40 -228.451508 0.031575 BFGS: 508 17:02:41 -228.451609 0.039232 BFGS: 509 17:02:41 -228.451803 0.042662 BFGS: 510 17:02:42 -228.455079 0.034993 BFGS: 511 17:02:42 -228.455198 0.017106 BFGS: 512 17:02:42 -228.455269 0.003772 BFGS: 513 17:02:43 -228.455286 0.000688 BFGS: 514 17:02:43 -228.455287 0.000217 BFGS: 515 17:02:44 -228.455287 0.000097 BFGS: 516 17:02:44 -228.455287 0.000010 BFGS: 517 17:02:45 -228.455287 0.000010 BFGS: 518 17:02:45 -228.455287 0.000002 BFGS: 519 17:02:45 -228.455287 0.000000 BFGS: 520 17:02:46 -228.455287 0.000000 BFGS: 521 17:02:46 -228.455287 0.000000 BFGS: 522 17:02:47 -228.455287 0.000000 BFGS: 523 17:02:47 -228.455287 0.000000 BFGS: 524 17:02:47 -228.455287 0.000000 Minimization converged after 524 steps. Maximum force component: 7.20412618952035e-09 eV/Angstrom Maximum stress component: 4.275827439525922e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.48116889 0.60862383 0.28914957] [0.01883111 0.39137617 0.78914957] [0.51883111 0.10862383 0.21085043] [0.98116889 0.89137617 0.71085043] [0.95996055 0.48994726 0.33252132] [0.54003945 0.51005274 0.83252132] [0.04003945 0.98994726 0.16747868] [0.45996055 0.01005274 0.66747868] [0.60240421 0.7900601 0.5816132 ] [0.89759579 0.2099399 0.0816132 ] [0.39759579 0.2900601 0.9183868 ] [0.10240421 0.7099399 0.4183868 ] [0.9103165 0.68854596 0.66916699] [0.5896835 0.31145404 0.16916699] [0.0896835 0.18854596 0.83083301] [0.4103165 0.81145404 0.33083301] [0.46881902 0.5387898 0.58151945] [0.03118098 0.4612102 0.08151945] [0.53118098 0.0387898 0.91848055] [0.96881902 0.9612102 0.41848055] [0.321156 0.30730952 0.54607819] [0.178844 0.69269048 0.04607819] [0.678844 0.80730952 0.95392181] [0.821156 0.19269048 0.45392181] [0.50605655 0.49038197 0.45555145] [0.99394345 0.50961803 0.95555145] [0.49394345 0.99038197 0.04444855] [0.00605655 0.00961803 0.54444855] [0.63928565 0.2456782 0.67759633] [0.86071435 0.7543218 0.17759633] [0.36071435 0.7456782 0.82240367] [0.13928565 0.2543218 0.32240367] [0.76826669 0.3811524 0.68955032] [0.73173331 0.6188476 0.18955032] [0.23173331 0.8811524 0.81044968] [0.26826669 0.1188476 0.31044968] [0.74034013 0.13941349 0.73816175] [0.75965987 0.86058651 0.23816175] [0.25965987 0.63941349 0.76183825] [0.24034013 0.36058651 0.26183825] [0.3804785 0.20886095 0.58586462] [0.1195215 0.79113905 0.08586462] [0.6195215 0.70886095 0.91413538] [0.8804785 0.29113905 0.41413538] [0.78243088 0.57613294 0.36531587] [0.71756912 0.42386706 0.86531587] [0.21756912 0.07613294 0.13468413] [0.28243088 0.92386706 0.63468413] [0.27119155 0.48710554 0.52302608] [0.22880845 0.51289446 0.02302608] [0.72880845 0.98710554 0.97697392] [0.77119155 0.01289446 0.47697392] [0.79913389 0.69082933 0.58912713] [0.70086611 0.30917067 0.08912713] [0.20086611 0.19082933 0.91087287] [0.29913389 0.80917067 0.41087287]] cellpar = Cell([2.8454771474461955, 9.141357935872309, 13.335351691251862]) forces = [[-4.00790909e-09 2.61509057e-09 3.51508757e-09] [ 4.00790909e-09 -2.61509057e-09 3.51508757e-09] [ 4.00790909e-09 2.61509057e-09 -3.51508757e-09] [-4.00790909e-09 -2.61509057e-09 -3.51508757e-09] [-1.28335231e-09 2.03018297e-09 2.15740771e-10] [ 1.28335231e-09 -2.03018297e-09 2.15740771e-10] [ 1.28335231e-09 2.03018297e-09 -2.15740771e-10] [-1.28335231e-09 -2.03018297e-09 -2.15740771e-10] [-7.89317421e-10 2.47186831e-09 1.59894247e-10] [ 7.89317421e-10 -2.47186831e-09 1.59894247e-10] [ 7.89317421e-10 2.47186831e-09 -1.59894247e-10] [-7.89317421e-10 -2.47186831e-09 -1.59894247e-10] [ 6.08115843e-10 -7.92769420e-11 3.56900025e-10] [-6.08115843e-10 7.92769420e-11 3.56900025e-10] [-6.08115843e-10 -7.92769420e-11 -3.56900025e-10] [ 6.08115843e-10 7.92769420e-11 -3.56900025e-10] [ 1.76922092e-10 8.19706584e-10 -1.49991394e-10] [-1.76922092e-10 -8.19706584e-10 -1.49991394e-10] [-1.76922092e-10 8.19706584e-10 1.49991394e-10] [ 1.76922092e-10 -8.19706584e-10 1.49991394e-10] [ 5.61905164e-10 -2.08414340e-09 -3.98664176e-10] [-5.61905164e-10 2.08414340e-09 -3.98664176e-10] [-5.61905164e-10 -2.08414340e-09 3.98664176e-10] [ 5.61905164e-10 2.08414340e-09 3.98664176e-10] [-2.49774024e-10 1.40369502e-09 6.01426978e-10] [ 2.49774024e-10 -1.40369502e-09 6.01426978e-10] [ 2.49774024e-10 1.40369502e-09 -6.01426978e-10] [-2.49774024e-10 -1.40369502e-09 -6.01426978e-10] [-9.39300384e-10 -5.27153271e-09 1.74055649e-09] [ 9.39300384e-10 5.27153271e-09 1.74055649e-09] [ 9.39300384e-10 -5.27153271e-09 -1.74055649e-09] [-9.39300384e-10 5.27153271e-09 -1.74055649e-09] [-4.38720903e-10 4.95931208e-09 -4.99720365e-09] [ 4.38720903e-10 -4.95931208e-09 -4.99720365e-09] [ 4.38720903e-10 4.95931208e-09 4.99720365e-09] [-4.38720903e-10 -4.95931208e-09 4.99720365e-09] [-3.80192184e-10 9.05365100e-10 5.45179431e-10] [ 3.80192184e-10 -9.05365100e-10 5.45179431e-10] [ 3.80192184e-10 9.05365100e-10 -5.45179431e-10] [-3.80192184e-10 -9.05365100e-10 -5.45179431e-10] [-3.24773786e-10 -3.02881681e-10 4.56681252e-10] [ 3.24773786e-10 3.02881681e-10 4.56681252e-10] [ 3.24773786e-10 -3.02881681e-10 -4.56681252e-10] [-3.24773786e-10 3.02881681e-10 -4.56681252e-10] [ 2.41690221e-09 -7.20412619e-09 6.48847436e-10] [-2.41690221e-09 7.20412619e-09 6.48847436e-10] [-2.41690221e-09 -7.20412619e-09 -6.48847436e-10] [ 2.41690221e-09 7.20412619e-09 -6.48847436e-10] [-7.78672166e-10 1.70108937e-10 -2.06462665e-09] [ 7.78672166e-10 -1.70108937e-10 -2.06462665e-09] [ 7.78672166e-10 1.70108937e-10 2.06462665e-09] [-7.78672166e-10 -1.70108937e-10 2.06462665e-09] [ 2.17658931e-09 -4.43501293e-09 2.17686101e-09] [-2.17658931e-09 4.43501293e-09 2.17686101e-09] [-2.17658931e-09 -4.43501293e-09 -2.17686101e-09] [ 2.17658931e-09 4.43501293e-09 -2.17686101e-09]] stress = [-3.28801704e-11 -4.27582744e-11 -2.60912685e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.03474647110668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0