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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 14:12:31 -147.403040 15.387700 BFGS: 1 14:12:32 -151.030680 4.217827 BFGS: 2 14:12:32 -153.191215 4.938615 BFGS: 3 14:12:33 -154.942758 4.710323 BFGS: 4 14:12:33 -156.534608 5.080075 BFGS: 5 14:12:34 -158.246964 6.180400 BFGS: 6 14:12:34 -159.333622 4.235294 BFGS: 7 14:12:35 -158.448780 12.722906 BFGS: 8 14:12:35 -159.050528 4.934705 BFGS: 9 14:12:35 -159.128906 7.581990 BFGS: 10 14:12:36 -159.729717 1.804839 BFGS: 11 14:12:36 -159.863254 1.506337 BFGS: 12 14:12:37 -159.637873 16.192749 BFGS: 13 14:12:37 -160.123827 1.725539 BFGS: 14 14:12:38 -160.262275 1.600050 BFGS: 15 14:12:38 -160.661903 0.696550 BFGS: 16 14:12:39 -160.551252 12.590544 BFGS: 17 14:12:39 -160.959500 3.671222 BFGS: 18 14:12:40 -161.249918 2.378030 BFGS: 19 14:12:40 -161.543077 2.800470 BFGS: 20 14:12:40 -162.043149 3.514337 BFGS: 21 14:12:41 -162.426426 3.741352 BFGS: 22 14:12:42 -162.477724 4.428831 BFGS: 23 14:12:42 -162.043221 12.878336 BFGS: 24 14:12:42 -162.809670 3.987978 BFGS: 25 14:12:43 -163.113754 3.963893 BFGS: 26 14:12:43 -162.857229 19.366596 BFGS: 27 14:12:44 -163.254955 2.392287 BFGS: 28 14:12:44 -163.294020 0.841543 BFGS: 29 14:12:44 -163.350268 2.926128 BFGS: 30 14:12:45 -163.375286 1.769933 BFGS: 31 14:12:45 -163.410130 0.375597 BFGS: 32 14:12:45 -163.427942 0.850368 BFGS: 33 14:12:45 -163.441461 1.035990 BFGS: 34 14:12:46 -163.450780 0.734190 BFGS: 35 14:12:46 -163.462661 0.451704 BFGS: 36 14:12:46 -163.477775 0.658166 BFGS: 37 14:12:47 -163.501804 0.698185 BFGS: 38 14:12:47 -163.530961 0.584905 BFGS: 39 14:12:47 -163.553338 0.461842 BFGS: 40 14:12:47 -163.578646 0.505773 BFGS: 41 14:12:48 -163.602745 0.533337 BFGS: 42 14:12:48 -163.631168 0.519205 BFGS: 43 14:12:48 -163.659489 0.515615 BFGS: 44 14:12:49 -163.686942 0.563941 BFGS: 45 14:12:49 -163.719976 0.582712 BFGS: 46 14:12:49 -163.749564 0.596324 BFGS: 47 14:12:49 -163.782735 0.547833 BFGS: 48 14:12:50 -163.823188 0.457356 BFGS: 49 14:12:50 -163.866807 0.572608 BFGS: 50 14:12:50 -163.900172 0.749425 BFGS: 51 14:12:50 -163.940035 0.688658 BFGS: 52 14:12:51 -163.976294 0.622159 BFGS: 53 14:12:51 -164.007947 0.479104 BFGS: 54 14:12:51 -164.029851 0.450913 BFGS: 55 14:12:51 -164.055535 0.570087 BFGS: 56 14:12:52 -164.079818 0.682277 BFGS: 57 14:12:52 -164.103800 0.781467 BFGS: 58 14:12:52 -164.126891 0.842623 BFGS: 59 14:12:53 -164.149665 0.891538 BFGS: 60 14:12:53 -164.171587 0.929664 BFGS: 61 14:12:53 -164.193030 0.962949 BFGS: 62 14:12:54 -164.214586 0.992053 BFGS: 63 14:12:54 -164.235405 1.018053 BFGS: 64 14:12:54 -164.256415 1.042284 BFGS: 65 14:12:55 -164.278962 1.063466 BFGS: 66 14:12:55 -164.299507 1.080992 BFGS: 67 14:12:56 -164.320625 1.097984 BFGS: 68 14:12:56 -164.340919 1.112557 BFGS: 69 14:12:57 -164.362712 1.123425 BFGS: 70 14:12:57 -164.384909 1.129574 BFGS: 71 14:12:57 -164.405112 1.145220 BFGS: 72 14:12:58 -164.428098 1.135619 BFGS: 73 14:12:58 -164.448816 1.165961 BFGS: 74 14:12:59 -164.471685 1.123317 BFGS: 75 14:12:59 -164.492213 1.192159 BFGS: 76 14:12:59 -164.511961 1.083146 BFGS: 77 14:13:00 -164.531462 1.223261 BFGS: 78 14:13:00 -164.551952 1.095139 BFGS: 79 14:13:00 -164.571451 1.180937 BFGS: 80 14:13:01 -164.591603 1.123686 BFGS: 81 14:13:01 -164.613914 1.153619 BFGS: 82 14:13:01 -164.633599 1.121537 BFGS: 83 14:13:01 -164.654642 1.131190 BFGS: 84 14:13:02 -164.674167 1.107650 BFGS: 85 14:13:02 -164.693420 1.105282 BFGS: 86 14:13:02 -164.713618 1.082414 BFGS: 87 14:13:02 -164.732647 1.074761 BFGS: 88 14:13:03 -164.751636 1.048724 BFGS: 89 14:13:03 -164.771200 1.037662 BFGS: 90 14:13:03 -164.792741 1.008910 BFGS: 91 14:13:04 -164.817576 0.999418 BFGS: 92 14:13:04 -164.835919 0.973583 BFGS: 93 14:13:04 -164.853971 0.831526 BFGS: 94 14:13:05 -164.873117 0.931224 BFGS: 95 14:13:05 -164.893671 0.792190 BFGS: 96 14:13:05 -164.911937 0.877264 BFGS: 97 14:13:06 -164.930179 0.849637 BFGS: 98 14:13:06 -164.946001 0.701368 BFGS: 99 14:13:06 -164.963655 0.796844 BFGS: 100 14:13:07 -164.980424 0.749206 BFGS: 101 14:13:07 -164.996981 0.730482 BFGS: 102 14:13:08 -165.013525 0.662019 BFGS: 103 14:13:08 -165.028683 0.577468 BFGS: 104 14:13:08 -165.047365 0.556973 BFGS: 105 14:13:08 -165.072796 0.618213 BFGS: 106 14:13:08 -165.094835 0.423993 BFGS: 107 14:13:08 -165.111848 0.552801 BFGS: 108 14:13:08 -165.127958 0.391103 BFGS: 109 14:13:09 -165.144847 0.425140 BFGS: 110 14:13:09 -165.167247 0.300580 BFGS: 111 14:13:09 -165.190751 0.352006 BFGS: 112 14:13:09 -165.206401 0.297871 BFGS: 113 14:13:10 -165.222079 0.302184 BFGS: 114 14:13:10 -165.239935 0.306596 BFGS: 115 14:13:10 -165.254763 0.310740 BFGS: 116 14:13:11 -165.271808 0.315125 BFGS: 117 14:13:11 -165.290135 0.318661 BFGS: 118 14:13:11 -165.307705 0.369504 BFGS: 119 14:13:11 -165.329130 0.367677 BFGS: 120 14:13:11 -165.347447 0.454759 BFGS: 121 14:13:11 -165.365097 0.438754 BFGS: 122 14:13:12 -165.381467 0.565965 BFGS: 123 14:13:12 -165.401480 0.530259 BFGS: 124 14:13:12 -165.420247 0.686473 BFGS: 125 14:13:12 -165.441163 0.814140 BFGS: 126 14:13:12 -165.461419 0.832051 BFGS: 127 14:13:13 -165.482496 0.956334 BFGS: 128 14:13:13 -165.503905 0.968411 BFGS: 129 14:13:13 -165.526701 1.107526 BFGS: 130 14:13:13 -165.562401 1.058181 BFGS: 131 14:13:13 -165.584876 1.245415 BFGS: 132 14:13:14 -165.607924 1.180597 BFGS: 133 14:13:14 -165.633280 1.401304 BFGS: 134 14:13:14 -165.661279 1.371001 BFGS: 135 14:13:14 -165.691745 1.543739 BFGS: 136 14:13:15 -165.723751 1.487972 BFGS: 137 14:13:15 -165.757757 1.667317 BFGS: 138 14:13:15 -165.793321 1.576444 BFGS: 139 14:13:16 -165.836742 1.739393 BFGS: 140 14:13:16 -165.874916 1.578743 BFGS: 141 14:13:16 -165.916424 1.711306 BFGS: 142 14:13:16 -165.960806 1.304681 BFGS: 143 14:13:17 -165.992313 1.307947 BFGS: 144 14:13:17 -166.018057 1.013178 BFGS: 145 14:13:17 -166.039347 0.899539 BFGS: 146 14:13:17 -166.060023 0.708979 BFGS: 147 14:13:17 -166.078262 0.562811 BFGS: 148 14:13:17 -166.095097 0.409163 BFGS: 149 14:13:18 -166.111065 0.301367 BFGS: 150 14:13:18 -166.123055 0.270921 BFGS: 151 14:13:18 -166.135463 0.308352 BFGS: 152 14:13:18 -166.148094 0.177652 BFGS: 153 14:13:18 -166.155325 0.191606 BFGS: 154 14:13:19 -166.163599 0.207291 BFGS: 155 14:13:19 -166.171047 0.222494 BFGS: 156 14:13:19 -166.178603 0.243329 BFGS: 157 14:13:19 -166.187469 0.284534 BFGS: 158 14:13:19 -166.196949 0.349664 BFGS: 159 14:13:19 -166.207671 0.410695 BFGS: 160 14:13:19 -166.216904 0.410970 BFGS: 161 14:13:19 -166.223414 0.364611 BFGS: 162 14:13:20 -166.230583 0.328837 BFGS: 163 14:13:20 -166.236892 0.289835 BFGS: 164 14:13:20 -166.244359 0.262525 BFGS: 165 14:13:20 -166.252434 0.289940 BFGS: 166 14:13:20 -166.264174 0.353180 BFGS: 167 14:13:20 -166.270528 0.358787 BFGS: 168 14:13:21 -166.277127 0.309480 BFGS: 169 14:13:21 -166.282343 0.213085 BFGS: 170 14:13:21 -166.289402 0.152599 BFGS: 171 14:13:21 -166.298002 0.171486 BFGS: 172 14:13:22 -166.300215 0.169742 BFGS: 173 14:13:22 -166.303803 0.337128 BFGS: 174 14:13:22 -166.306812 0.522290 BFGS: 175 14:13:22 -166.310230 0.548134 BFGS: 176 14:13:23 -166.313713 0.792083 BFGS: 177 14:13:23 -166.320094 0.586609 BFGS: 178 14:13:23 -166.325940 0.527279 BFGS: 179 14:13:23 -166.332622 0.335237 BFGS: 180 14:13:23 -166.340415 0.295363 BFGS: 181 14:13:24 -166.349997 0.435301 BFGS: 182 14:13:24 -166.361076 0.552983 BFGS: 183 14:13:24 -166.373701 0.583832 BFGS: 184 14:13:24 -166.384149 0.584503 BFGS: 185 14:13:24 -166.396003 0.368194 BFGS: 186 14:13:24 -166.400559 0.645170 BFGS: 187 14:13:24 -166.499072 0.918864 BFGS: 188 14:13:24 -166.507079 1.399408 BFGS: 189 14:13:24 -166.522141 1.058256 BFGS: 190 14:13:24 -166.541006 0.842783 BFGS: 191 14:13:24 -166.559523 0.556718 BFGS: 192 14:13:25 -166.576589 0.539986 BFGS: 193 14:13:25 -166.594362 0.757005 BFGS: 194 14:13:25 -166.611534 0.989214 BFGS: 195 14:13:25 -166.617844 1.206593 BFGS: 196 14:13:26 -166.634220 1.408005 BFGS: 197 14:13:26 -166.650693 1.554676 BFGS: 198 14:13:26 -166.666991 1.694905 BFGS: 199 14:13:26 -166.682759 1.791353 BFGS: 200 14:13:27 -166.698486 1.884733 BFGS: 201 14:13:27 -166.717193 1.999374 BFGS: 202 14:13:27 -166.739462 2.087826 BFGS: 203 14:13:27 -166.757425 2.141715 BFGS: 204 14:13:27 -166.774352 2.168351 BFGS: 205 14:13:27 -166.791772 2.189185 BFGS: 206 14:13:27 -166.808317 2.128135 BFGS: 207 14:13:28 -166.825304 2.139598 BFGS: 208 14:13:28 -166.840311 2.093965 BFGS: 209 14:13:28 -166.857343 2.062218 BFGS: 210 14:13:28 -166.876598 1.979386 BFGS: 211 14:13:29 -166.897211 1.891271 BFGS: 212 14:13:29 -166.905850 1.865151 BFGS: 213 14:13:29 -166.937719 1.626391 BFGS: 214 14:13:30 -167.022434 1.120450 BFGS: 215 14:13:30 -167.288228 3.683278 BFGS: 216 14:13:30 -167.542664 3.325752 BFGS: 217 14:13:31 -167.852934 3.602268 BFGS: 218 14:13:31 -168.014579 3.781221 BFGS: 219 14:13:31 -168.135780 3.757625 BFGS: 220 14:13:32 -168.261273 3.897302 BFGS: 221 14:13:32 -168.428752 3.925863 BFGS: 222 14:13:32 -168.554926 3.970415 BFGS: 223 14:13:32 -168.716553 3.931578 BFGS: 224 14:13:33 -168.857454 3.771968 BFGS: 225 14:13:33 -169.034053 3.642660 BFGS: 226 14:13:33 -169.126928 3.101521 BFGS: 227 14:13:33 -169.206698 2.844165 BFGS: 228 14:13:34 -169.278876 2.585884 BFGS: 229 14:13:34 -169.353472 2.505938 BFGS: 230 14:13:34 -169.428556 2.437724 BFGS: 231 14:13:35 -169.502661 2.177189 BFGS: 232 14:13:35 -169.581655 2.056928 BFGS: 233 14:13:35 -169.666875 1.712718 BFGS: 234 14:13:36 -169.747465 1.404180 BFGS: 235 14:13:36 -169.838528 0.832082 BFGS: 236 14:13:36 -169.874431 0.630346 BFGS: 237 14:13:36 -169.858193 0.511186 BFGS: 238 14:13:37 -169.902434 0.411849 BFGS: 239 14:13:37 -169.963231 0.353153 BFGS: 240 14:13:37 -170.006805 0.641572 BFGS: 241 14:13:38 -170.028637 0.413086 BFGS: 242 14:13:38 -170.096836 0.467710 BFGS: 243 14:13:38 -170.117040 0.445103 BFGS: 244 14:13:38 -170.138311 0.441880 BFGS: 245 14:13:38 -170.160524 0.418195 BFGS: 246 14:13:38 -170.179451 0.410251 BFGS: 247 14:13:38 -170.196469 0.415549 BFGS: 248 14:13:38 -170.212439 0.438437 BFGS: 249 14:13:39 -170.226941 0.505144 BFGS: 250 14:13:39 -170.240854 0.577842 BFGS: 251 14:13:39 -170.250695 0.628439 BFGS: 252 14:13:39 -170.260483 0.674479 BFGS: 253 14:13:40 -170.272779 0.715365 BFGS: 254 14:13:40 -170.285827 0.750201 BFGS: 255 14:13:40 -170.301545 0.779911 BFGS: 256 14:13:40 -170.313812 0.808612 BFGS: 257 14:13:40 -170.326793 0.834000 BFGS: 258 14:13:41 -170.338035 0.854510 BFGS: 259 14:13:41 -170.350813 0.872962 BFGS: 260 14:13:41 -170.370536 0.893635 BFGS: 261 14:13:42 -170.390641 0.910040 BFGS: 262 14:13:42 -170.411613 0.944190 BFGS: 263 14:13:42 -170.435324 1.061686 BFGS: 264 14:13:42 -170.462200 1.183714 BFGS: 265 14:13:43 -170.492158 1.286736 BFGS: 266 14:13:43 -170.516592 1.364002 BFGS: 267 14:13:43 -170.549547 1.578714 BFGS: 268 14:13:44 -170.582917 1.763322 BFGS: 269 14:13:44 -170.616555 1.838630 BFGS: 270 14:13:44 -170.639608 1.862841 BFGS: 271 14:13:44 -170.681713 1.892251 BFGS: 272 14:13:45 -170.714438 1.927792 BFGS: 273 14:13:45 -170.743885 1.938084 BFGS: 274 14:13:45 -170.768557 1.905327 BFGS: 275 14:13:45 -170.796105 1.838209 BFGS: 276 14:13:45 -170.827348 1.745628 BFGS: 277 14:13:45 -170.854781 1.649670 BFGS: 278 14:13:45 -170.890278 1.545332 BFGS: 279 14:13:45 -170.927612 1.445627 BFGS: 280 14:13:46 -170.965292 1.343666 BFGS: 281 14:13:46 -171.001379 1.251335 BFGS: 282 14:13:46 -171.037475 1.164572 BFGS: 283 14:13:46 -171.078786 1.079966 BFGS: 284 14:13:46 -171.112170 1.009451 BFGS: 285 14:13:47 -171.143733 0.944284 BFGS: 286 14:13:47 -171.173086 0.898111 BFGS: 287 14:13:47 -171.199788 0.854364 BFGS: 288 14:13:47 -171.222528 0.841133 BFGS: 289 14:13:47 -171.244962 0.868935 BFGS: 290 14:13:48 -171.266245 0.941682 BFGS: 291 14:13:48 -171.283379 0.977569 BFGS: 292 14:13:48 -171.301739 1.048085 BFGS: 293 14:13:48 -171.318221 1.079013 BFGS: 294 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-176.367941 0.040931 BFGS: 8806 14:38:47 -176.364850 0.018369 BFGS: 8807 14:38:47 -176.368495 0.024874 BFGS: 8808 14:38:48 -176.364888 0.017363 BFGS: 8809 14:38:48 -176.367548 0.017284 BFGS: 8810 14:38:48 -176.364880 0.065754 BFGS: 8811 14:38:48 -176.368262 0.034531 BFGS: 8812 14:38:49 -176.365277 0.300928 BFGS: 8813 14:38:49 -176.365102 0.022947 BFGS: 8814 14:38:49 -176.367941 0.040936 BFGS: 8815 14:38:50 -176.364850 0.018368 BFGS: 8816 14:38:50 -176.368495 0.024881 BFGS: 8817 14:38:50 -176.364888 0.017361 BFGS: 8818 14:38:50 -176.367548 0.017283 BFGS: 8819 14:38:51 -176.364881 0.065748 BFGS: 8820 14:38:51 -176.368262 0.034531 BFGS: 8821 14:38:51 -176.365277 0.300919 BFGS: 8822 14:38:51 -176.365102 0.022946 BFGS: 8823 14:38:51 -176.367941 0.040940 BFGS: 8824 14:38:52 -176.364850 0.018366 BFGS: 8825 14:38:52 -176.368495 0.024889 BFGS: 8826 14:38:52 -176.364888 0.017359 BFGS: 8827 14:38:52 -176.367548 0.017281 BFGS: 8828 14:38:53 -176.364881 0.065741 BFGS: 8829 14:38:53 -176.368262 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9876 14:42:13 -176.367926 0.041442 BFGS: 9877 14:42:13 -176.364856 0.018236 BFGS: 9878 14:42:13 -176.368487 0.025719 BFGS: 9879 14:42:14 -176.364894 0.017221 BFGS: 9880 14:42:14 -176.367553 0.017147 BFGS: 9881 14:42:14 -176.364930 0.065287 BFGS: 9882 14:42:14 -176.368259 0.034513 BFGS: 9883 14:42:15 -176.365302 0.300260 BFGS: 9884 14:42:15 -176.365108 0.022809 BFGS: 9885 14:42:15 -176.367926 0.041446 BFGS: 9886 14:42:15 -176.364857 0.018235 BFGS: 9887 14:42:16 -176.368487 0.025726 BFGS: 9888 14:42:16 -176.364894 0.017220 BFGS: 9889 14:42:16 -176.367553 0.017146 BFGS: 9890 14:42:16 -176.364930 0.065285 BFGS: 9891 14:42:16 -176.368259 0.034514 BFGS: 9892 14:42:17 -176.365302 0.300255 BFGS: 9893 14:42:17 -176.365108 0.022808 BFGS: 9894 14:42:17 -176.367925 0.041451 BFGS: 9895 14:42:17 -176.364857 0.018234 BFGS: 9896 14:42:18 -176.368487 0.025732 BFGS: 9897 14:42:18 -176.364894 0.017219 BFGS: 9898 14:42:18 -176.367553 0.017145 BFGS: 9899 14:42:18 -176.364930 0.065284 BFGS: 9900 14:42:18 -176.368259 0.034514 BFGS: 9901 14:42:18 -176.365302 0.300251 BFGS: 9902 14:42:18 -176.365109 0.022807 BFGS: 9903 14:42:18 -176.367925 0.041455 BFGS: 9904 14:42:18 -176.364857 0.018233 BFGS: 9905 14:42:19 -176.368487 0.025738 BFGS: 9906 14:42:19 -176.364894 0.017218 BFGS: 9907 14:42:19 -176.367553 0.017144 BFGS: 9908 14:42:19 -176.364930 0.065283 BFGS: 9909 14:42:19 -176.368259 0.034514 BFGS: 9910 14:42:19 -176.365302 0.300246 BFGS: 9911 14:42:19 -176.365109 0.022806 BFGS: 9912 14:42:19 -176.367925 0.041460 BFGS: 9913 14:42:19 -176.364857 0.018232 BFGS: 9914 14:42:19 -176.368487 0.025745 BFGS: 9915 14:42:20 -176.364894 0.017217 BFGS: 9916 14:42:20 -176.367553 0.017143 BFGS: 9917 14:42:20 -176.364930 0.065282 BFGS: 9918 14:42:20 -176.368259 0.034515 BFGS: 9919 14:42:20 -176.365302 0.300241 BFGS: 9920 14:42:20 -176.365109 0.022805 BFGS: 9921 14:42:20 -176.367925 0.041465 BFGS: 9922 14:42:20 -176.364857 0.018231 BFGS: 9923 14:42:20 -176.368487 0.025751 BFGS: 9924 14:42:20 -176.364894 0.017216 BFGS: 9925 14:42:20 -176.367553 0.017142 BFGS: 9926 14:42:20 -176.364931 0.065281 BFGS: 9927 14:42:21 -176.368259 0.034515 BFGS: 9928 14:42:21 -176.365303 0.300237 BFGS: 9929 14:42:21 -176.365109 0.022804 BFGS: 9930 14:42:21 -176.367925 0.041469 BFGS: 9931 14:42:21 -176.364857 0.018230 BFGS: 9932 14:42:22 -176.368487 0.025758 BFGS: 9933 14:42:22 -176.364894 0.017215 BFGS: 9934 14:42:22 -176.367554 0.017141 BFGS: 9935 14:42:22 -176.364931 0.065280 BFGS: 9936 14:42:23 -176.368259 0.034515 BFGS: 9937 14:42:23 -176.365303 0.300232 BFGS: 9938 14:42:23 -176.365109 0.022803 BFGS: 9939 14:42:23 -176.367925 0.041474 BFGS: 9940 14:42:23 -176.364857 0.018229 BFGS: 9941 14:42:24 -176.368487 0.025764 BFGS: 9942 14:42:24 -176.364894 0.017214 BFGS: 9943 14:42:24 -176.367554 0.017140 BFGS: 9944 14:42:24 -176.364931 0.065279 BFGS: 9945 14:42:24 -176.368259 0.034516 BFGS: 9946 14:42:25 -176.365303 0.300227 BFGS: 9947 14:42:25 -176.365109 0.022802 BFGS: 9948 14:42:25 -176.367925 0.041479 BFGS: 9949 14:42:25 -176.364857 0.018228 BFGS: 9950 14:42:25 -176.368487 0.025771 BFGS: 9951 14:42:25 -176.364894 0.017213 BFGS: 9952 14:42:25 -176.367554 0.017139 BFGS: 9953 14:42:26 -176.364931 0.065278 BFGS: 9954 14:42:26 -176.368259 0.034516 BFGS: 9955 14:42:26 -176.365303 0.300223 BFGS: 9956 14:42:26 -176.365109 0.022801 BFGS: 9957 14:42:26 -176.367924 0.041483 BFGS: 9958 14:42:26 -176.364857 0.018228 BFGS: 9959 14:42:26 -176.368487 0.025777 BFGS: 9960 14:42:26 -176.364894 0.017212 BFGS: 9961 14:42:27 -176.367554 0.017138 BFGS: 9962 14:42:27 -176.364931 0.065277 BFGS: 9963 14:42:27 -176.368259 0.034516 BFGS: 9964 14:42:27 -176.365303 0.300218 BFGS: 9965 14:42:27 -176.365109 0.022800 BFGS: 9966 14:42:28 -176.367924 0.041488 BFGS: 9967 14:42:28 -176.364857 0.018227 BFGS: 9968 14:42:28 -176.368487 0.025784 BFGS: 9969 14:42:28 -176.364894 0.017211 BFGS: 9970 14:42:29 -176.367554 0.017137 BFGS: 9971 14:42:29 -176.364932 0.065276 BFGS: 9972 14:42:29 -176.368259 0.034517 BFGS: 9973 14:42:29 -176.365303 0.300213 BFGS: 9974 14:42:30 -176.365109 0.022799 BFGS: 9975 14:42:30 -176.367924 0.041492 BFGS: 9976 14:42:30 -176.364857 0.018226 BFGS: 9977 14:42:30 -176.368486 0.025790 BFGS: 9978 14:42:31 -176.364894 0.017210 BFGS: 9979 14:42:31 -176.367554 0.017136 BFGS: 9980 14:42:31 -176.364932 0.065275 BFGS: 9981 14:42:31 -176.368259 0.034517 BFGS: 9982 14:42:31 -176.365304 0.300208 BFGS: 9983 14:42:32 -176.365109 0.022798 BFGS: 9984 14:42:32 -176.367924 0.041497 BFGS: 9985 14:42:32 -176.364857 0.018225 BFGS: 9986 14:42:32 -176.368486 0.025797 BFGS: 9987 14:42:32 -176.364894 0.017209 BFGS: 9988 14:42:33 -176.367554 0.017135 BFGS: 9989 14:42:33 -176.364932 0.065274 BFGS: 9990 14:42:33 -176.368259 0.034517 BFGS: 9991 14:42:33 -176.365304 0.300204 BFGS: 9992 14:42:33 -176.365109 0.022797 BFGS: 9993 14:42:34 -176.367924 0.041502 BFGS: 9994 14:42:34 -176.364857 0.018224 BFGS: 9995 14:42:34 -176.368486 0.025803 BFGS: 9996 14:42:34 -176.364894 0.017208 BFGS: 9997 14:42:35 -176.367554 0.017134 BFGS: 9998 14:42:35 -176.364932 0.065273 BFGS: 9999 14:42:35 -176.368259 0.034518 BFGS: 10000 14:42:35 -176.365304 0.300199 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.37770690826752695 eV/Angstrom Maximum stress component: 0.006451935539552691 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 = [[9.27707781e-01 7.24082456e-01 7.32472802e-01] [7.22922187e-02 2.24082456e-01 7.67527198e-01] [7.22922187e-02 2.75917544e-01 2.67527198e-01] [9.27707781e-01 7.75917544e-01 2.32472802e-01] [6.58900655e-01 5.57289056e-01 6.11567651e-01] [3.41099345e-01 5.72890558e-02 8.88432349e-01] [3.41099345e-01 4.42710944e-01 3.88432349e-01] [6.58900655e-01 9.42710944e-01 1.11567651e-01] [4.21710676e-01 8.44723386e-01 7.41036183e-01] [5.78289324e-01 3.44723386e-01 7.58963817e-01] [5.78289324e-01 1.55276614e-01 2.58963817e-01] [4.21710676e-01 6.55276614e-01 2.41036183e-01] [5.71253821e-01 8.28733919e-01 4.81403072e-01] [4.28746179e-01 3.28733919e-01 1.85969280e-02] [4.28746179e-01 1.71266081e-01 5.18596928e-01] [5.71253821e-01 6.71266081e-01 9.81403072e-01] [7.40210022e-01 9.99818804e-01 6.79613038e-01] [2.59789978e-01 4.99818804e-01 8.20386962e-01] [2.59789978e-01 1.81195839e-04 3.20386962e-01] [7.40210022e-01 5.00181196e-01 1.79613038e-01] [7.31648386e-01 6.75450874e-01 7.17248465e-01] [2.68351614e-01 1.75450874e-01 7.82751535e-01] [2.68351614e-01 3.24549126e-01 2.82751535e-01] [7.31648386e-01 8.24549126e-01 2.17248465e-01] [6.03420113e-01 8.49961318e-01 6.54714504e-01] [3.96579887e-01 3.49961318e-01 8.45285496e-01] [3.96579887e-01 1.50038682e-01 3.45285496e-01] [6.03420113e-01 6.50038682e-01 1.54714504e-01] [1.84043335e-01 7.11577336e-01 5.12430571e-01] [8.15956665e-01 2.11577336e-01 9.87569429e-01] [8.15956665e-01 2.88422664e-01 4.87569429e-01] [1.84043335e-01 7.88422664e-01 1.24305708e-02] [6.94523582e-02 8.32882539e-01 5.93887978e-01] [9.30547642e-01 3.32882539e-01 9.06112022e-01] [9.30547642e-01 1.67117461e-01 4.06112022e-01] [6.94523582e-02 6.67117461e-01 9.38879779e-02] [2.04874092e-01 5.30181997e-01 5.40636980e-01] [7.95125908e-01 3.01819975e-02 9.59363020e-01] [7.95125908e-01 4.69818003e-01 4.59363020e-01] [2.04874092e-01 9.69818003e-01 4.06369797e-02] [3.45541170e-01 7.99649402e-01 3.73366858e-01] [6.54458830e-01 2.99649402e-01 1.26633142e-01] [6.54458830e-01 2.00350598e-01 6.26633142e-01] [3.45541170e-01 7.00350598e-01 8.73366858e-01]] cellpar = Cell([[5.7721594268923155, 3.1920434822410645e-17, -0.4743849793272235], [-1.1471784609873786e-18, 6.882504554566839, -4.749550341815467e-17], [-0.14876086679605424, -5.745604208357859e-17, 7.600117003162926]]) forces = [[ 7.51521414e-03 -9.72088248e-03 1.17588048e-02] [-7.51521414e-03 -9.72088248e-03 -1.17588048e-02] [-7.51521414e-03 9.72088248e-03 -1.17588048e-02] [ 7.51521414e-03 9.72088248e-03 1.17588048e-02] [-2.12161475e-03 4.12472162e-03 -1.08263228e-02] [ 2.12161475e-03 4.12472162e-03 1.08263228e-02] [ 2.12161475e-03 -4.12472162e-03 1.08263228e-02] [-2.12161475e-03 -4.12472162e-03 -1.08263228e-02] [ 1.16831515e-04 7.20108516e-03 6.89744882e-03] [-1.16831515e-04 7.20108516e-03 -6.89744882e-03] [-1.16831515e-04 -7.20108516e-03 -6.89744882e-03] [ 1.16831515e-04 -7.20108516e-03 6.89744882e-03] [-1.93030567e-03 7.21276840e-03 -4.64427073e-04] [ 1.93030567e-03 7.21276840e-03 4.64427073e-04] [ 1.93030567e-03 -7.21276840e-03 4.64427073e-04] [-1.93030567e-03 -7.21276840e-03 -4.64427073e-04] [-2.50583776e-03 -4.13096405e-03 -4.13118513e-04] [ 2.50583776e-03 -4.13096405e-03 4.13118513e-04] [ 2.50583776e-03 4.13096405e-03 4.13118513e-04] [-2.50583776e-03 4.13096405e-03 -4.13118513e-04] [-3.49630589e-02 -2.59799532e-04 1.48572541e-02] [ 3.49630589e-02 -2.59799532e-04 -1.48572541e-02] [ 3.49630589e-02 2.59799532e-04 -1.48572541e-02] [-3.49630589e-02 2.59799532e-04 1.48572541e-02] [ 6.18507637e-03 -2.45943688e-03 2.07303824e-02] [-6.18507637e-03 -2.45943688e-03 -2.07303824e-02] [-6.18507637e-03 2.45943688e-03 -2.07303824e-02] [ 6.18507637e-03 2.45943688e-03 2.07303824e-02] [ 3.60768236e-03 2.26171783e-03 -1.56526324e-03] [-3.60768236e-03 2.26171783e-03 1.56526324e-03] [-3.60768236e-03 -2.26171783e-03 1.56526324e-03] [ 3.60768236e-03 -2.26171783e-03 -1.56526324e-03] [ 9.47263949e-03 -1.48693676e-03 -1.09051911e-02] [-9.47263949e-03 -1.48693676e-03 1.09051911e-02] [-9.47263949e-03 1.48693676e-03 1.09051911e-02] [ 9.47263949e-03 1.48693676e-03 -1.09051911e-02] [-3.77706908e-01 -7.00828258e-02 -6.79705629e-02] [ 3.77706908e-01 -7.00828258e-02 6.79705629e-02] [ 3.77706908e-01 7.00828258e-02 6.79705629e-02] [-3.77706908e-01 7.00828258e-02 -6.79705629e-02] [ 3.30342667e-02 -5.43338970e-04 -2.64570323e-02] [-3.30342667e-02 -5.43338970e-04 2.64570323e-02] [-3.30342667e-02 5.43338970e-04 2.64570323e-02] [ 3.30342667e-02 5.43338970e-04 -2.64570323e-02]] stress = [ 6.45193554e-03 -4.94706008e-04 3.93566501e-04 1.20395832e-22 7.54431042e-04 1.18023533e-21] energy per atom = -3.9560189422532903 =============================================== ==== 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 14:42:47 -147.474800 16.282961 BFGS: 1 14:42:48 -151.264281 3.846203 BFGS: 2 14:42:48 -153.451980 3.911081 BFGS: 3 14:42:48 -155.199475 4.882290 BFGS: 4 14:42:49 -156.741888 4.465203 BFGS: 5 14:42:49 -158.187525 5.533932 BFGS: 6 14:42:49 -159.533993 4.000331 BFGS: 7 14:42:49 -157.937996 12.518203 BFGS: 8 14:42:49 -159.723351 2.325311 BFGS: 9 14:42:50 -159.672266 6.633367 BFGS: 10 14:42:50 -160.214942 3.328055 BFGS: 11 14:42:50 -160.336305 3.529787 BFGS: 12 14:42:50 -160.849889 1.492534 BFGS: 13 14:42:50 -160.889912 12.637770 BFGS: 14 14:42:51 -161.619249 1.542748 BFGS: 15 14:42:51 -161.935278 1.319626 BFGS: 16 14:42:51 -162.368802 1.275810 BFGS: 17 14:42:51 -162.635726 1.709068 BFGS: 18 14:42:51 -162.809739 2.324340 BFGS: 19 14:42:51 -162.010475 11.362799 BFGS: 20 14:42:51 -163.121428 2.533162 BFGS: 21 14:42:51 -163.358612 2.270265 BFGS: 22 14:42:51 -163.448529 9.767390 BFGS: 23 14:42:51 -163.598108 2.508558 BFGS: 24 14:42:52 -163.711742 2.243971 BFGS: 25 14:42:52 -163.863194 0.974523 BFGS: 26 14:42:52 -163.937092 1.358126 BFGS: 27 14:42:52 -164.025477 0.556332 BFGS: 28 14:42:52 -164.056663 0.424997 BFGS: 29 14:42:52 -164.082479 0.369529 BFGS: 30 14:42:52 -164.132473 0.552828 BFGS: 31 14:42:52 -164.188898 0.560673 BFGS: 32 14:42:53 -164.236547 0.456273 BFGS: 33 14:42:53 -164.281419 0.444697 BFGS: 34 14:42:53 -164.326626 0.460427 BFGS: 35 14:42:53 -164.379848 0.506240 BFGS: 36 14:42:53 -164.426991 0.575337 BFGS: 37 14:42:53 -164.475153 0.635851 BFGS: 38 14:42:53 -164.526124 0.683712 BFGS: 39 14:42:53 -164.572608 0.714899 BFGS: 40 14:42:53 -164.624900 1.441818 BFGS: 41 14:42:53 -164.667708 0.701640 BFGS: 42 14:42:53 -164.742936 1.113064 BFGS: 43 14:42:53 -164.832690 1.020025 BFGS: 44 14:42:54 -164.893316 1.268595 BFGS: 45 14:42:54 -164.928221 0.847100 BFGS: 46 14:42:54 -164.985971 1.007499 BFGS: 47 14:42:54 -165.028107 0.892626 BFGS: 48 14:42:54 -165.073505 0.910297 BFGS: 49 14:42:54 -165.114368 0.442272 BFGS: 50 14:42:54 -165.144595 0.416443 BFGS: 51 14:42:54 -165.180875 0.416681 BFGS: 52 14:42:54 -165.211999 0.406333 BFGS: 53 14:42:54 -165.249788 0.400555 BFGS: 54 14:42:54 -165.281703 0.484940 BFGS: 55 14:42:54 -165.314150 0.631909 BFGS: 56 14:42:54 -165.352328 0.803246 BFGS: 57 14:42:54 -165.400491 1.153745 BFGS: 58 14:42:54 -165.479880 2.666916 BFGS: 59 14:42:55 -165.891033 4.687896 BFGS: 60 14:42:55 -166.105477 4.537329 BFGS: 61 14:42:55 -165.864614 11.857167 BFGS: 62 14:42:55 -166.464026 6.722788 BFGS: 63 14:42:55 -166.702906 3.356300 BFGS: 64 14:42:55 -166.862479 3.130680 BFGS: 65 14:42:55 -166.985964 2.491759 BFGS: 66 14:42:55 -167.085998 1.837118 BFGS: 67 14:42:55 -167.161982 1.237292 BFGS: 68 14:42:55 -167.223936 0.780723 BFGS: 69 14:42:55 -167.276499 1.109571 BFGS: 70 14:42:55 -167.322616 1.386412 BFGS: 71 14:42:55 -167.367021 1.285433 BFGS: 72 14:42:55 -167.416293 1.042251 BFGS: 73 14:42:55 -167.446459 0.801204 BFGS: 74 14:42:56 -167.474952 0.746985 BFGS: 75 14:42:56 -167.505776 0.876422 BFGS: 76 14:42:56 -167.536687 1.018385 BFGS: 77 14:42:56 -167.570556 1.166234 BFGS: 78 14:42:56 -167.604144 1.376634 BFGS: 79 14:42:56 -167.638712 1.563430 BFGS: 80 14:42:56 -167.673894 1.729082 BFGS: 81 14:42:56 -167.709776 1.876353 BFGS: 82 14:42:56 -167.746394 2.007650 BFGS: 83 14:42:56 -167.783437 2.125221 BFGS: 84 14:42:56 -167.824205 2.231095 BFGS: 85 14:42:56 -167.866069 2.327366 BFGS: 86 14:42:56 -167.903755 2.423537 BFGS: 87 14:42:56 -167.943419 2.496209 BFGS: 88 14:42:56 -167.984850 2.562873 BFGS: 89 14:42:56 -168.025774 2.625450 BFGS: 90 14:42:57 -168.156723 2.680855 BFGS: 91 14:42:57 -168.297895 2.674632 BFGS: 92 14:42:57 -168.408021 2.587388 BFGS: 93 14:42:57 -168.508362 2.498499 BFGS: 94 14:42:57 -168.602721 2.412223 BFGS: 95 14:42:57 -168.698941 2.320793 BFGS: 96 14:42:57 -168.790808 2.230130 BFGS: 97 14:42:57 -168.887663 2.179138 BFGS: 98 14:42:57 -168.981646 2.082340 BFGS: 99 14:42:57 -169.070178 2.019826 BFGS: 100 14:42:57 -169.158508 2.127627 BFGS: 101 14:42:57 -169.246359 2.213198 BFGS: 102 14:42:57 -169.330752 2.259196 BFGS: 103 14:42:57 -169.413085 2.251805 BFGS: 104 14:42:57 -169.496125 2.189041 BFGS: 105 14:42:57 -169.572710 2.070528 BFGS: 106 14:42:58 -169.648878 1.912028 BFGS: 107 14:42:58 -169.722670 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0.114479 BFGS: 9719 15:08:57 -175.895572 0.108607 BFGS: 9720 15:08:57 -175.879193 0.091961 BFGS: 9721 15:08:57 -175.881831 0.094694 BFGS: 9722 15:08:58 -175.892664 0.129185 BFGS: 9723 15:08:58 -175.895832 0.106289 BFGS: 9724 15:08:58 -175.879031 0.090823 BFGS: 9725 15:08:58 -175.881635 0.094066 BFGS: 9726 15:08:58 -175.892885 0.128068 BFGS: 9727 15:08:58 -175.895995 0.099838 BFGS: 9728 15:08:58 -175.878818 0.090446 BFGS: 9729 15:08:59 -175.881542 0.093871 BFGS: 9730 15:08:59 -175.892989 0.127525 BFGS: 9731 15:08:59 -175.892910 0.117600 BFGS: 9732 15:08:59 -175.895005 0.114013 BFGS: 9733 15:08:59 -175.895630 0.107892 BFGS: 9734 15:08:59 -175.879309 0.091262 BFGS: 9735 15:08:59 -175.881789 0.094708 BFGS: 9736 15:08:59 -175.892699 0.129027 BFGS: 9737 15:09:00 -175.895865 0.105620 BFGS: 9738 15:09:00 -175.878987 0.090904 BFGS: 9739 15:09:00 -175.881609 0.094055 BFGS: 9740 15:09:00 -175.892910 0.127946 BFGS: 9741 15:09:00 -175.892952 0.117700 BFGS: 9742 15:09:01 -175.894944 0.114481 BFGS: 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0.108556 BFGS: 9792 15:09:09 -175.879194 0.091897 BFGS: 9793 15:09:09 -175.881832 0.094673 BFGS: 9794 15:09:09 -175.892678 0.129119 BFGS: 9795 15:09:09 -175.895840 0.106215 BFGS: 9796 15:09:09 -175.879034 0.090778 BFGS: 9797 15:09:09 -175.881638 0.094040 BFGS: 9798 15:09:09 -175.892897 0.128008 BFGS: 9799 15:09:10 -175.896001 0.099523 BFGS: 9800 15:09:10 -175.878823 0.090400 BFGS: 9801 15:09:10 -175.881549 0.093854 BFGS: 9802 15:09:10 -175.892995 0.127494 BFGS: 9803 15:09:10 -175.892915 0.117599 BFGS: 9804 15:09:10 -175.895009 0.114005 BFGS: 9805 15:09:10 -175.895633 0.107899 BFGS: 9806 15:09:10 -175.879314 0.091228 BFGS: 9807 15:09:10 -175.881794 0.094701 BFGS: 9808 15:09:10 -175.892709 0.128978 BFGS: 9809 15:09:10 -175.895869 0.105605 BFGS: 9810 15:09:11 -175.878994 0.090876 BFGS: 9811 15:09:11 -175.881615 0.094040 BFGS: 9812 15:09:11 -175.892919 0.127903 BFGS: 9813 15:09:11 -175.892956 0.117698 BFGS: 9814 15:09:11 -175.894950 0.114459 BFGS: 9815 15:09:11 -175.895578 0.108597 BFGS: 9816 15:09:11 -175.879199 0.091946 BFGS: 9817 15:09:11 -175.881837 0.094697 BFGS: 9818 15:09:11 -175.892674 0.129145 BFGS: 9819 15:09:11 -175.895838 0.106280 BFGS: 9820 15:09:12 -175.879039 0.090817 BFGS: 9821 15:09:12 -175.881642 0.094058 BFGS: 9822 15:09:12 -175.892895 0.128031 BFGS: 9823 15:09:12 -175.896000 0.099895 BFGS: 9824 15:09:12 -175.878828 0.090434 BFGS: 9825 15:09:12 -175.881549 0.093861 BFGS: 9826 15:09:12 -175.892998 0.127489 BFGS: 9827 15:09:12 -175.892916 0.117597 BFGS: 9828 15:09:12 -175.895011 0.113996 BFGS: 9829 15:09:12 -175.895635 0.107885 BFGS: 9830 15:09:12 -175.879315 0.091247 BFGS: 9831 15:09:13 -175.881796 0.094709 BFGS: 9832 15:09:13 -175.892710 0.128981 BFGS: 9833 15:09:13 -175.895871 0.105609 BFGS: 9834 15:09:13 -175.878995 0.090897 BFGS: 9835 15:09:13 -175.881616 0.094047 BFGS: 9836 15:09:13 -175.892920 0.127910 BFGS: 9837 15:09:13 -175.892958 0.117697 BFGS: 9838 15:09:13 -175.894951 0.114462 BFGS: 9839 15:09:13 -175.895579 0.108602 BFGS: 9840 15:09:13 -175.879202 0.091961 BFGS: 9841 15:09:14 -175.881839 0.094705 BFGS: 9842 15:09:14 -175.892674 0.129154 BFGS: 9843 15:09:14 -175.895838 0.106302 BFGS: 9844 15:09:14 -175.879042 0.090834 BFGS: 9845 15:09:14 -175.881644 0.094064 BFGS: 9846 15:09:14 -175.892894 0.128041 BFGS: 9847 15:09:14 -175.896000 0.100037 BFGS: 9848 15:09:14 -175.878831 0.090449 BFGS: 9849 15:09:14 -175.881550 0.093863 BFGS: 9850 15:09:14 -175.892999 0.127490 BFGS: 9851 15:09:14 -175.892917 0.117595 BFGS: 9852 15:09:15 -175.895013 0.113993 BFGS: 9853 15:09:15 -175.895637 0.107882 BFGS: 9854 15:09:15 -175.879317 0.091257 BFGS: 9855 15:09:15 -175.881797 0.094714 BFGS: 9856 15:09:15 -175.892711 0.128985 BFGS: 9857 15:09:15 -175.895871 0.105621 BFGS: 9858 15:09:15 -175.878997 0.090908 BFGS: 9859 15:09:15 -175.881618 0.094050 BFGS: 9860 15:09:15 -175.892920 0.127915 BFGS: 9861 15:09:15 -175.892960 0.117697 BFGS: 9862 15:09:16 -175.894951 0.114466 BFGS: 9863 15:09:16 -175.895580 0.108608 BFGS: 9864 15:09:16 -175.879205 0.091969 BFGS: 9865 15:09:16 -175.881842 0.094710 BFGS: 9866 15:09:16 -175.892674 0.129161 BFGS: 9867 15:09:16 -175.895838 0.106321 BFGS: 9868 15:09:16 -175.879044 0.090844 BFGS: 9869 15:09:16 -175.881647 0.094067 BFGS: 9870 15:09:16 -175.892895 0.128048 BFGS: 9871 15:09:16 -175.896000 0.100154 BFGS: 9872 15:09:17 -175.878833 0.090458 BFGS: 9873 15:09:17 -175.881551 0.093863 BFGS: 9874 15:09:17 -175.893001 0.127489 BFGS: 9875 15:09:17 -175.892918 0.117593 BFGS: 9876 15:09:17 -175.895014 0.113990 BFGS: 9877 15:09:17 -175.895638 0.107880 BFGS: 9878 15:09:17 -175.879143 0.091840 BFGS: 9879 15:09:17 -175.881797 0.094602 BFGS: 9880 15:09:17 -175.892732 0.128860 BFGS: 9881 15:09:17 -175.895879 0.105465 BFGS: 9882 15:09:17 -175.878998 0.090739 BFGS: 9883 15:09:18 -175.881617 0.093993 BFGS: 9884 15:09:18 -175.892933 0.127845 BFGS: 9885 15:09:18 -175.892958 0.117691 BFGS: 9886 15:09:18 -175.894959 0.114415 BFGS: 9887 15:09:18 -175.895586 0.108550 BFGS: 9888 15:09:18 -175.879201 0.091885 BFGS: 9889 15:09:18 -175.881839 0.094676 BFGS: 9890 15:09:18 -175.892687 0.129084 BFGS: 9891 15:09:18 -175.895845 0.106214 BFGS: 9892 15:09:18 -175.879043 0.090774 BFGS: 9893 15:09:19 -175.881645 0.094034 BFGS: 9894 15:09:19 -175.892906 0.127977 BFGS: 9895 15:09:19 -175.896005 0.099629 BFGS: 9896 15:09:19 -175.878833 0.090389 BFGS: 9897 15:09:19 -175.881556 0.093844 BFGS: 9898 15:09:19 -175.893005 0.127459 BFGS: 9899 15:09:19 -175.892920 0.117596 BFGS: 9900 15:09:19 -175.895015 0.113987 BFGS: 9901 15:09:19 -175.895639 0.107890 BFGS: 9902 15:09:19 -175.879321 0.091215 BFGS: 9903 15:09:19 -175.881801 0.094702 BFGS: 9904 15:09:20 -175.892719 0.128935 BFGS: 9905 15:09:20 -175.895875 0.105594 BFGS: 9906 15:09:20 -175.879002 0.090870 BFGS: 9907 15:09:20 -175.881622 0.094032 BFGS: 9908 15:09:20 -175.892928 0.127869 BFGS: 9909 15:09:20 -175.892962 0.117695 BFGS: 9910 15:09:20 -175.894956 0.114442 BFGS: 9911 15:09:20 -175.895584 0.108589 BFGS: 9912 15:09:20 -175.879206 0.091933 BFGS: 9913 15:09:20 -175.881844 0.094700 BFGS: 9914 15:09:21 -175.892684 0.129110 BFGS: 9915 15:09:21 -175.895843 0.106277 BFGS: 9916 15:09:21 -175.879048 0.090814 BFGS: 9917 15:09:21 -175.881649 0.094051 BFGS: 9918 15:09:22 -175.892903 0.127999 BFGS: 9919 15:09:22 -175.896004 0.099975 BFGS: 9920 15:09:22 -175.878838 0.090423 BFGS: 9921 15:09:22 -175.881556 0.093851 BFGS: 9922 15:09:22 -175.893007 0.127456 BFGS: 9923 15:09:23 -175.892921 0.117594 BFGS: 9924 15:09:23 -175.895018 0.113979 BFGS: 9925 15:09:23 -175.895641 0.107878 BFGS: 9926 15:09:23 -175.879322 0.091234 BFGS: 9927 15:09:23 -175.881802 0.094710 BFGS: 9928 15:09:23 -175.892720 0.128940 BFGS: 9929 15:09:23 -175.895876 0.105601 BFGS: 9930 15:09:23 -175.879004 0.090891 BFGS: 9931 15:09:23 -175.881623 0.094039 BFGS: 9932 15:09:24 -175.892928 0.127877 BFGS: 9933 15:09:24 -175.892963 0.117695 BFGS: 9934 15:09:24 -175.894957 0.114445 BFGS: 9935 15:09:24 -175.895584 0.108595 BFGS: 9936 15:09:24 -175.879209 0.091949 BFGS: 9937 15:09:24 -175.881846 0.094708 BFGS: 9938 15:09:24 -175.892684 0.129120 BFGS: 9939 15:09:24 -175.895843 0.106299 BFGS: 9940 15:09:24 -175.879050 0.090831 BFGS: 9941 15:09:24 -175.881652 0.094057 BFGS: 9942 15:09:25 -175.892903 0.128010 BFGS: 9943 15:09:25 -175.896004 0.100117 BFGS: 9944 15:09:25 -175.878840 0.090439 BFGS: 9945 15:09:25 -175.881557 0.093854 BFGS: 9946 15:09:25 -175.893008 0.127457 BFGS: 9947 15:09:25 -175.892923 0.117591 BFGS: 9948 15:09:25 -175.895019 0.113977 BFGS: 9949 15:09:25 -175.895642 0.107875 BFGS: 9950 15:09:25 -175.879324 0.091244 BFGS: 9951 15:09:25 -175.881804 0.094715 BFGS: 9952 15:09:25 -175.892721 0.128944 BFGS: 9953 15:09:26 -175.895877 0.105614 BFGS: 9954 15:09:26 -175.879006 0.090902 BFGS: 9955 15:09:26 -175.881625 0.094042 BFGS: 9956 15:09:26 -175.892929 0.127883 BFGS: 9957 15:09:26 -175.892965 0.117694 BFGS: 9958 15:09:26 -175.894958 0.114449 BFGS: 9959 15:09:26 -175.895585 0.108601 BFGS: 9960 15:09:26 -175.879211 0.091957 BFGS: 9961 15:09:26 -175.881848 0.094713 BFGS: 9962 15:09:26 -175.892684 0.129127 BFGS: 9963 15:09:26 -175.895843 0.106319 BFGS: 9964 15:09:27 -175.879053 0.090841 BFGS: 9965 15:09:27 -175.881654 0.094060 BFGS: 9966 15:09:27 -175.892903 0.128017 BFGS: 9967 15:09:27 -175.896005 0.100232 BFGS: 9968 15:09:27 -175.878843 0.090448 BFGS: 9969 15:09:27 -175.881559 0.093854 BFGS: 9970 15:09:27 -175.893010 0.127457 BFGS: 9971 15:09:27 -175.892924 0.117589 BFGS: 9972 15:09:27 -175.895021 0.113974 BFGS: 9973 15:09:27 -175.895643 0.107873 BFGS: 9974 15:09:27 -175.879150 0.091827 BFGS: 9975 15:09:28 -175.881803 0.094604 BFGS: 9976 15:09:28 -175.892742 0.128827 BFGS: 9977 15:09:28 -175.895884 0.105465 BFGS: 9978 15:09:28 -175.879006 0.090735 BFGS: 9979 15:09:28 -175.881625 0.093986 BFGS: 9980 15:09:28 -175.892941 0.127815 BFGS: 9981 15:09:28 -175.892963 0.117688 BFGS: 9982 15:09:28 -175.894965 0.114401 BFGS: 9983 15:09:28 -175.895591 0.108545 BFGS: 9984 15:09:28 -175.879208 0.091873 BFGS: 9985 15:09:29 -175.881846 0.094679 BFGS: 9986 15:09:29 -175.892697 0.129052 BFGS: 9987 15:09:29 -175.895850 0.106215 BFGS: 9988 15:09:29 -175.879051 0.090772 BFGS: 9989 15:09:29 -175.881653 0.094027 BFGS: 9990 15:09:29 -175.892914 0.127947 BFGS: 9991 15:09:29 -175.896010 0.099743 BFGS: 9992 15:09:29 -175.878843 0.090380 BFGS: 9993 15:09:29 -175.881563 0.093834 BFGS: 9994 15:09:29 -175.893014 0.127426 BFGS: 9995 15:09:30 -175.892926 0.117592 BFGS: 9996 15:09:30 -175.895022 0.113969 BFGS: 9997 15:09:30 -175.895644 0.107880 BFGS: 9998 15:09:30 -175.879327 0.091202 BFGS: 9999 15:09:30 -175.881807 0.094702 BFGS: 10000 15:09:30 -175.892730 0.128894 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.12512474052475694 eV/Angstrom Maximum stress component: 0.005551376248281546 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 = [[0.28250304 0.04510695 0.72091984] [0.71749696 0.54510695 0.77908016] [0.71749696 0.95489305 0.27908016] [0.28250304 0.45489305 0.22091984] [0.11524968 0.34707362 0.88746753] [0.88475032 0.84707362 0.61253247] [0.88475032 0.65292638 0.11253247] [0.11524968 0.15292638 0.38746753] [0.9566326 0.17718425 0.7438298 ] [0.0433674 0.67718425 0.7561702 ] [0.0433674 0.82281575 0.2561702 ] [0.9566326 0.32281575 0.2438298 ] [0.12211563 0.40911818 0.56701102] [0.87788437 0.90911818 0.93298898] [0.87788437 0.59088182 0.43298898] [0.12211563 0.09088182 0.06701102] [0.44550891 0.27112539 0.5132482 ] [0.55449109 0.77112539 0.9867518 ] [0.55449109 0.72887461 0.4867518 ] [0.44550891 0.22887461 0.0132482 ] [0.13904565 0.21930751 0.75681432] [0.86095435 0.71930751 0.74318568] [0.86095435 0.78069249 0.24318568] [0.13904565 0.28069249 0.25681432] [0.26474513 0.37485994 0.60801401] [0.73525487 0.87485994 0.89198599] [0.73525487 0.62514006 0.39198599] [0.26474513 0.12514006 0.10801401] [0.28095221 0.73449344 0.40398204] [0.71904779 0.23449344 0.09601796] [0.71904779 0.26550656 0.59601796] [0.28095221 0.76550656 0.90398204] [0.04435636 0.79342701 0.4245536 ] [0.95564364 0.29342701 0.0754464 ] [0.95564364 0.20657299 0.5754464 ] [0.04435636 0.70657299 0.9245536 ] [0.40660806 0.56706636 0.30264189] [0.59339194 0.06706636 0.19735811] [0.59339194 0.43293364 0.69735811] [0.40660806 0.93293364 0.80264189] [0.32654587 0.83696195 0.50957981] [0.67345413 0.33696195 0.99042019] [0.67345413 0.16303805 0.49042019] [0.32654587 0.66303805 0.00957981]] cellpar = Cell([[6.639880649856183, 3.0260971859440386e-17, 0.5179823176909361], [6.475735916225622e-17, 5.767230120275084, -3.72487571529751e-17], [3.923266927104139, -4.723005328251602e-17, 7.995911118049965]]) forces = [[ 0.00553565 -0.00521659 -0.01157444] [-0.00553565 -0.00521659 0.01157444] [-0.00553565 0.00521659 0.01157444] [ 0.00553565 0.00521659 -0.01157444] [ 0.00176364 -0.01168527 -0.02222074] [-0.00176364 -0.01168527 0.02222074] [-0.00176364 0.01168527 0.02222074] [ 0.00176364 0.01168527 -0.02222074] [-0.01892368 0.00706028 0.05214163] [ 0.01892368 0.00706028 -0.05214163] [ 0.01892368 -0.00706028 -0.05214163] [-0.01892368 -0.00706028 0.05214163] [ 0.0257533 -0.00052855 0.00098402] [-0.0257533 -0.00052855 -0.00098402] [-0.0257533 0.00052855 -0.00098402] [ 0.0257533 0.00052855 0.00098402] [ 0.02359953 -0.01228799 -0.02298574] [-0.02359953 -0.01228799 0.02298574] [-0.02359953 0.01228799 0.02298574] [ 0.02359953 0.01228799 -0.02298574] [-0.00994374 -0.01694657 0.0039198 ] [ 0.00994374 -0.01694657 -0.0039198 ] [ 0.00994374 0.01694657 -0.0039198 ] [-0.00994374 0.01694657 0.0039198 ] [ 0.00932134 -0.02953702 0.10339986] [-0.00932134 -0.02953702 -0.10339986] [-0.00932134 0.02953702 -0.10339986] [ 0.00932134 0.02953702 0.10339986] [ 0.04984505 -0.01836738 -0.0342827 ] [-0.04984505 -0.01836738 0.0342827 ] [-0.04984505 0.01836738 0.0342827 ] [ 0.04984505 0.01836738 -0.0342827 ] [-0.02833024 0.00556728 0.0319082 ] [ 0.02833024 0.00556728 -0.0319082 ] [ 0.02833024 -0.00556728 -0.0319082 ] [-0.02833024 -0.00556728 0.0319082 ] [ 0.00666824 0.08928291 -0.12512474] [-0.00666824 0.08928291 0.12512474] [-0.00666824 -0.08928291 0.12512474] [ 0.00666824 -0.08928291 -0.12512474] [-0.03874062 -0.02435893 0.02198704] [ 0.03874062 -0.02435893 -0.02198704] [ 0.03874062 0.02435893 -0.02198704] [-0.03874062 0.02435893 0.02198704]] stress = [ 5.39258500e-03 5.55137625e-03 -3.17467843e-03 -1.05540400e-20 1.06436028e-03 -2.33879052e-20] energy per atom = -3.945278617339332 =============================================== 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