element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP18_59_ef_ab_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4479', '1.0645386', '0.91866591', '0.49474007', '0.23537466', '0.080481522', '0.60211316', '0.19717679', '0.43957423', '0.61616867', '0.90412915', '0.039689374'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0.35211316 0.19717679] [0.65412915 0. 0.03968937] [0. 0. 0.49474007] [0. 0.5 0.08048152] [0. 0. 0.23537466] [0. 0.18957423 0.61616867]] spacegroup = 59 cell = [[5.4479, 0, 0], [0, 5.7995, 0], [0, 0, 5.0048]] ========================================= Step Time Energy fmax BFGS: 0 15:39:08 -88.905702 75.966376 BFGS: 1 15:39:08 -99.791133 37.107047 BFGS: 2 15:39:08 -102.460382 18.698829 BFGS: 3 15:39:08 -102.006422 16.587970 BFGS: 4 15:39:08 -103.693955 10.394652 BFGS: 5 15:39:08 -101.227793 33.365863 BFGS: 6 15:39:08 -104.007707 1.998977 BFGS: 7 15:39:08 -104.091197 2.274182 BFGS: 8 15:39:08 -104.200013 1.624074 BFGS: 9 15:39:08 -104.343697 1.942382 BFGS: 10 15:39:08 -104.487737 2.904492 BFGS: 11 15:39:08 -104.635482 3.699038 BFGS: 12 15:39:08 -104.783672 4.483036 BFGS: 13 15:39:08 -104.932345 5.275547 BFGS: 14 15:39:09 -105.080553 6.083966 BFGS: 15 15:39:09 -105.228316 6.913112 BFGS: 16 15:39:09 -105.375588 7.760982 BFGS: 17 15:39:09 -105.522478 8.627534 BFGS: 18 15:39:09 -105.669168 9.512115 BFGS: 19 15:39:09 -105.815892 10.413063 BFGS: 20 15:39:09 -105.962756 11.328848 BFGS: 21 15:39:09 -106.110168 12.252462 BFGS: 22 15:39:09 -106.259996 13.387420 BFGS: 23 15:39:09 -106.418570 14.666528 BFGS: 24 15:39:09 -106.629321 15.897152 BFGS: 25 15:39:09 -107.007754 15.905631 BFGS: 26 15:39:09 -107.576869 13.049416 BFGS: 27 15:39:09 -108.259388 5.095378 BFGS: 28 15:39:09 -108.718323 1.640187 BFGS: 29 15:39:09 -109.069159 1.927571 BFGS: 30 15:39:09 -109.401345 2.923057 BFGS: 31 15:39:09 -109.732444 3.932852 BFGS: 32 15:39:09 -110.078065 4.336809 BFGS: 33 15:39:09 -110.442570 4.479212 BFGS: 34 15:39:09 -110.829534 4.550586 BFGS: 35 15:39:09 -111.237777 4.613333 BFGS: 36 15:39:10 -111.671366 4.685679 BFGS: 37 15:39:10 -112.135259 4.776244 BFGS: 38 15:39:10 -112.636626 4.895973 BFGS: 39 15:39:10 -113.186392 5.015901 BFGS: 40 15:39:10 -113.800017 5.187364 BFGS: 41 15:39:10 -114.497548 5.382396 BFGS: 42 15:39:10 -115.314170 5.610347 BFGS: 43 15:39:10 -116.305914 5.883974 BFGS: 44 15:39:10 -117.567021 6.217276 BFGS: 45 15:39:10 -119.216824 6.622303 BFGS: 46 15:39:10 -121.175227 7.061090 BFGS: 47 15:39:10 -123.571282 8.417819 BFGS: 48 15:39:10 -126.572351 10.669044 BFGS: 49 15:39:10 -130.368676 13.461692 BFGS: 50 15:39:10 -135.113906 16.493564 BFGS: 51 15:39:10 -140.655249 18.054924 BFGS: 52 15:39:10 -145.632963 11.823178 BFGS: 53 15:39:10 -147.483730 10.991738 BFGS: 54 15:39:10 -148.685547 11.247937 BFGS: 55 15:39:10 -149.878085 11.518323 BFGS: 56 15:39:10 -151.086650 15.372712 BFGS: 57 15:39:10 -152.619079 12.344128 BFGS: 58 15:39:11 -154.165245 12.879683 BFGS: 59 15:39:11 -155.710203 13.423204 BFGS: 60 15:39:11 -157.159083 13.902038 BFGS: 61 15:39:11 -158.486549 14.280100 BFGS: 62 15:39:11 -159.695978 14.538281 BFGS: 63 15:39:11 -160.798503 14.673222 BFGS: 64 15:39:11 -161.813574 14.685139 BFGS: 65 15:39:11 -162.762246 15.072851 BFGS: 66 15:39:11 -163.665388 15.965967 BFGS: 67 15:39:11 -164.539026 16.650089 BFGS: 68 15:39:11 -165.397049 17.133393 BFGS: 69 15:39:11 -166.242472 17.423568 BFGS: 70 15:39:11 -167.038641 17.550557 BFGS: 71 15:39:11 -167.803948 17.561288 BFGS: 72 15:39:11 -168.549899 17.478130 BFGS: 73 15:39:12 -169.285001 17.324641 BFGS: 74 15:39:12 -170.015406 17.113030 BFGS: 75 15:39:12 -170.744707 16.849595 BFGS: 76 15:39:12 -171.476654 16.552461 BFGS: 77 15:39:12 -172.213151 16.215573 BFGS: 78 15:39:12 -172.956369 15.848465 BFGS: 79 15:39:12 -173.708559 15.452240 BFGS: 80 15:39:12 -174.472355 15.026473 BFGS: 81 15:39:12 -175.245481 14.569199 BFGS: 82 15:39:12 -176.027430 14.095509 BFGS: 83 15:39:12 -176.820828 13.587511 BFGS: 84 15:39:12 -177.626599 13.052274 BFGS: 85 15:39:13 -178.443934 12.483544 BFGS: 86 15:39:13 -179.273061 11.917245 BFGS: 87 15:39:13 -180.116940 11.844234 BFGS: 88 15:39:13 -180.972571 11.994560 BFGS: 89 15:39:13 -181.833939 12.138834 BFGS: 90 15:39:13 -182.685179 12.337556 BFGS: 91 15:39:14 -183.545364 12.515495 BFGS: 92 15:39:14 -184.391021 12.774854 BFGS: 93 15:39:14 -185.248689 12.980643 BFGS: 94 15:39:14 -186.092127 13.279498 BFGS: 95 15:39:15 -186.944499 13.543374 BFGS: 96 15:39:15 -187.788420 13.878200 BFGS: 97 15:39:15 -188.632715 14.205472 BFGS: 98 15:39:15 -189.474677 14.573310 BFGS: 99 15:39:16 -190.316905 14.949856 BFGS: 100 15:39:16 -191.156461 15.360047 BFGS: 101 15:39:16 -191.997737 15.782062 BFGS: 102 15:39:16 -192.838918 16.239268 BFGS: 103 15:39:17 -193.680603 16.698286 BFGS: 104 15:39:17 -194.521225 17.186550 BFGS: 105 15:39:17 -195.360974 17.695783 BFGS: 106 15:39:17 -196.199888 18.223829 BFGS: 107 15:39:17 -197.039298 18.765580 BFGS: 108 15:39:18 -197.879264 19.326900 BFGS: 109 15:39:18 -198.721358 19.895963 BFGS: 110 15:39:18 -199.563358 20.493647 BFGS: 111 15:39:19 -200.411094 21.087324 BFGS: 112 15:39:19 -201.259841 21.704080 BFGS: 113 15:39:19 -202.116858 22.309637 BFGS: 114 15:39:19 -202.974915 22.963636 BFGS: 115 15:39:20 -203.848029 23.553928 BFGS: 116 15:39:20 -204.718553 24.248174 BFGS: 117 15:39:20 -205.610885 24.831308 BFGS: 118 15:39:21 -206.506235 25.528496 BFGS: 119 15:39:21 -207.418343 26.132541 BFGS: 120 15:39:21 -208.322731 26.789175 BFGS: 121 15:39:21 -209.215282 27.341950 BFGS: 122 15:39:22 -210.099608 27.969675 BFGS: 123 15:39:22 -210.975728 28.442218 BFGS: 124 15:39:22 -211.846290 29.130435 BFGS: 125 15:39:23 -212.711251 30.302873 BFGS: 126 15:39:23 -213.569171 31.497312 BFGS: 127 15:39:23 -214.421911 32.643213 BFGS: 128 15:39:23 -215.267458 33.828969 BFGS: 129 15:39:23 -216.108846 34.972991 BFGS: 130 15:39:24 -216.945400 36.108879 BFGS: 131 15:39:24 -217.775646 37.263973 BFGS: 132 15:39:24 -218.598181 38.346600 BFGS: 133 15:39:24 -219.411722 39.483955 BFGS: 134 15:39:25 -220.215877 40.516192 BFGS: 135 15:39:25 -221.008532 41.608060 BFGS: 136 15:39:25 -221.784687 42.564986 BFGS: 137 15:39:26 -222.543416 43.602573 BFGS: 138 15:39:26 -223.281189 44.461311 BFGS: 139 15:39:26 -223.997632 45.421338 BFGS: 140 15:39:27 -224.689045 46.159628 BFGS: 141 15:39:27 -225.356235 47.042651 BFGS: 142 15:39:27 -225.993855 47.646093 BFGS: 143 15:39:27 -226.605015 48.438725 BFGS: 144 15:39:28 -227.186339 49.194820 BFGS: 145 15:39:28 -227.742678 50.830473 BFGS: 146 15:39:29 -228.274414 53.095890 BFGS: 147 15:39:29 -228.791198 54.808071 BFGS: 148 15:39:29 -229.297069 57.032091 BFGS: 149 15:39:29 -229.798759 58.835140 BFGS: 150 15:39:30 -230.300089 60.934788 BFGS: 151 15:39:30 -230.804689 62.828498 BFGS: 152 15:39:30 -231.312968 64.866074 BFGS: 153 15:39:30 -231.825342 66.850823 BFGS: 154 15:39:31 -232.341572 68.915233 BFGS: 155 15:39:31 -232.860977 71.004053 BFGS: 156 15:39:32 -233.382130 73.161129 BFGS: 157 15:39:32 -233.904870 75.388913 BFGS: 158 15:39:32 -234.429553 77.682152 BFGS: 159 15:39:33 -234.955768 80.064275 BFGS: 160 15:39:33 -235.483430 82.505208 BFGS: 161 15:39:34 -236.010959 85.038712 BFGS: 162 15:39:34 -236.539667 87.651340 BFGS: 163 15:39:35 -237.069432 90.368846 BFGS: 164 15:39:35 -237.600154 93.150075 BFGS: 165 15:39:35 -238.131178 96.045797 BFGS: 166 15:39:36 -238.662054 99.021264 BFGS: 167 15:39:36 -239.194165 102.079229 BFGS: 168 15:39:37 -239.727648 105.256711 BFGS: 169 15:39:37 -240.262583 108.483101 BFGS: 170 15:39:37 -240.799550 111.874941 BFGS: 171 15:39:37 -241.337613 115.237043 BFGS: 172 15:39:38 -241.875360 118.887953 BFGS: 173 15:39:38 -242.411773 122.367809 BFGS: 174 15:39:39 -242.949438 126.304102 BFGS: 175 15:39:39 -243.489899 129.917111 BFGS: 176 15:39:40 -244.032251 133.987812 BFGS: 177 15:39:40 -244.578728 137.881840 BFGS: 178 15:39:40 -245.129540 142.013643 BFGS: 179 15:39:40 -245.686692 146.175868 BFGS: 180 15:39:41 -246.248989 150.377871 BFGS: 181 15:39:41 -246.819549 154.791443 BFGS: 182 15:39:42 -247.395649 159.053243 BFGS: 183 15:39:42 -247.980930 163.678097 BFGS: 184 15:39:43 -248.582187 168.072799 BFGS: 185 15:39:43 -249.200777 172.772458 BFGS: 186 15:39:43 -249.842555 177.337833 BFGS: 187 15:39:44 -250.510421 182.123198 BFGS: 188 15:39:44 -251.207621 186.797543 BFGS: 189 15:39:44 -251.944339 191.651356 BFGS: 190 15:39:45 -252.721416 196.415770 BFGS: 191 15:39:45 -253.545020 201.321157 BFGS: 192 15:39:45 -254.430241 206.114428 BFGS: 193 15:39:46 -255.378370 211.016722 BFGS: 194 15:39:46 -256.406798 215.778853 BFGS: 195 15:39:47 -257.530458 220.655934 BFGS: 196 15:39:47 -258.763816 225.319051 BFGS: 197 15:39:47 -260.117396 230.194367 BFGS: 198 15:39:48 -261.613994 234.790586 BFGS: 199 15:39:48 -263.273538 239.677653 BFGS: 200 15:39:48 -265.083865 244.350999 BFGS: 201 15:39:49 -266.954678 249.339090 BFGS: 202 15:39:49 -269.054007 253.848083 BFGS: 203 15:39:50 -271.552271 258.775413 BFGS: 204 15:39:50 -274.469033 262.230306 BFGS: 205 15:39:50 -277.195852 271.734347 BFGS: 206 15:39:51 -280.073482 275.550769 BFGS: 207 15:39:51 -282.400971 279.495588 BFGS: 208 15:39:51 -284.501032 282.432857 BFGS: 209 15:39:52 -286.714571 283.731071 BFGS: 210 15:39:52 -289.215849 283.404807 BFGS: 211 15:39:53 -292.001183 281.297188 BFGS: 212 15:39:53 -294.913380 278.083236 BFGS: 213 15:39:53 -297.581446 275.929102 BFGS: 214 15:39:53 -301.016614 267.343893 BFGS: 215 15:39:54 -305.745909 257.327102 BFGS: 216 15:39:54 -313.524460 236.411269 BFGS: 217 15:39:54 -320.703898 220.405328 BFGS: 218 15:39:54 -327.315666 204.290765 BFGS: 219 15:39:55 -332.802906 194.220315 BFGS: 220 15:39:55 -338.624400 181.646676 BFGS: 221 15:39:55 -343.718382 173.216599 BFGS: 222 15:39:55 -348.930811 164.656404 BFGS: 223 15:39:55 -353.884838 157.091630 BFGS: 224 15:39:56 -358.761682 149.857838 BFGS: 225 15:39:56 -362.925063 144.077907 BFGS: 226 15:39:56 -366.621272 139.308351 BFGS: 227 15:39:56 -369.971921 135.451768 BFGS: 228 15:39:56 -373.070058 132.483076 BFGS: 229 15:39:56 -375.951455 130.537618 BFGS: 230 15:39:56 -378.695185 129.537302 BFGS: 231 15:39:57 -382.503171 122.571769 BFGS: 232 15:39:57 -385.774237 118.323700 BFGS: 233 15:39:57 -389.469096 111.090753 BFGS: 234 15:39:58 -393.985917 92.871200 BFGS: 235 15:39:58 -397.835428 86.922792 BFGS: 236 15:39:59 -401.672840 80.885122 BFGS: 237 15:39:59 -405.438631 74.699549 BFGS: 238 15:39:59 -409.053776 68.172430 BFGS: 239 15:40:00 -412.416841 61.195088 BFGS: 240 15:40:00 -415.425605 53.703128 BFGS: 241 15:40:00 -417.990795 45.758004 BFGS: 242 15:40:01 -420.084977 37.489413 BFGS: 243 15:40:01 -421.717145 29.216579 BFGS: 244 15:40:01 -422.919239 21.389916 BFGS: 245 15:40:02 -423.690121 17.537972 BFGS: 246 15:40:02 -424.032562 18.469351 BFGS: 247 15:40:03 -424.236843 18.336346 BFGS: 248 15:40:03 -424.366720 17.703120 BFGS: 249 15:40:03 -424.435678 16.907563 BFGS: 250 15:40:03 -424.483401 16.447740 BFGS: 251 15:40:04 -424.595876 15.759663 BFGS: 252 15:40:04 -424.745981 15.702867 BFGS: 253 15:40:05 -424.998243 16.106661 BFGS: 254 15:40:05 -425.424379 18.046379 BFGS: 255 15:40:05 -425.932839 19.336943 BFGS: 256 15:40:06 -426.559495 21.182121 BFGS: 257 15:40:06 -427.280310 22.631836 BFGS: 258 15:40:06 -428.089008 24.799398 BFGS: 259 15:40:07 -428.976389 26.902861 BFGS: 260 15:40:07 -429.953148 28.682440 BFGS: 261 15:40:07 -431.035385 30.157432 BFGS: 262 15:40:07 -432.289798 31.372198 BFGS: 263 15:40:08 -433.812016 33.321343 BFGS: 264 15:40:08 -435.810921 36.321094 BFGS: 265 15:40:08 -437.973989 41.472273 BFGS: 266 15:40:09 -440.314958 48.420152 BFGS: 267 15:40:09 -442.867804 54.436565 BFGS: 268 15:40:09 -445.609088 59.614476 BFGS: 269 15:40:10 -448.468913 64.128775 BFGS: 270 15:40:10 -450.288840 66.663444 BFGS: 271 15:40:11 -451.686197 68.430523 BFGS: 272 15:40:11 -452.889287 69.858666 BFGS: 273 15:40:12 -453.986917 71.116335 BFGS: 274 15:40:12 -455.019591 72.275927 BFGS: 275 15:40:12 -456.011104 73.376169 BFGS: 276 15:40:13 -456.973806 74.445506 BFGS: 277 15:40:13 -457.915938 75.471507 BFGS: 278 15:40:13 -458.845347 76.481201 BFGS: 279 15:40:14 -459.760199 77.438472 BFGS: 280 15:40:14 -460.667801 78.383555 BFGS: 281 15:40:15 -461.569020 79.252660 BFGS: 282 15:40:15 -462.464763 80.119767 BFGS: 283 15:40:15 -463.356635 80.879016 BFGS: 284 15:40:16 -464.243862 81.618442 BFGS: 285 15:40:16 -465.128532 82.243640 BFGS: 286 15:40:16 -466.010944 82.869024 BFGS: 287 15:40:16 -466.895877 83.738312 BFGS: 288 15:40:16 -467.775372 83.413852 BFGS: 289 15:40:16 -468.640398 82.770690 BFGS: 290 15:40:16 -469.526213 82.454898 BFGS: 291 15:40:17 -470.451967 82.009606 BFGS: 292 15:40:17 -471.407337 81.668106 BFGS: 293 15:40:17 -472.389780 81.113457 BFGS: 294 15:40:17 -473.403133 80.606355 BFGS: 295 15:40:18 -474.440937 79.871232 BFGS: 296 15:40:18 -475.509260 79.170358 BFGS: 297 15:40:18 -476.610850 78.244825 BFGS: 298 15:40:19 -477.737999 77.359455 BFGS: 299 15:40:19 -478.895110 76.282858 BFGS: 300 15:40:20 -480.075224 75.322170 BFGS: 301 15:40:20 -481.278148 74.176367 BFGS: 302 15:40:21 -482.497205 73.147924 BFGS: 303 15:40:21 -483.724342 72.022804 BFGS: 304 15:40:22 -484.950341 71.073950 BFGS: 305 15:40:22 -486.169975 69.991968 BFGS: 306 15:40:22 -487.364191 69.327053 BFGS: 307 15:40:23 -488.500562 65.930467 BFGS: 308 15:40:23 -489.662505 65.151586 BFGS: 309 15:40:23 -490.763526 64.451745 BFGS: 310 15:40:24 -491.846035 63.880287 BFGS: 311 15:40:24 -492.875441 63.429274 BFGS: 312 15:40:24 -493.870968 63.056619 BFGS: 313 15:40:24 -494.808259 62.799525 BFGS: 314 15:40:25 -495.707168 62.536884 BFGS: 315 15:40:25 -496.534162 62.441593 BFGS: 316 15:40:25 -497.326916 62.212792 BFGS: 317 15:40:26 -498.026394 62.312384 BFGS: 318 15:40:26 -498.702963 61.973419 BFGS: 319 15:40:27 -499.274570 62.239178 BFGS: 320 15:40:27 -499.809846 62.346200 BFGS: 321 15:40:28 -500.266215 63.446661 BFGS: 322 15:40:29 -500.676467 64.328519 BFGS: 323 15:40:29 -501.035199 65.395618 BFGS: 324 15:40:29 -501.369301 66.260697 BFGS: 325 15:40:30 -501.698980 67.265686 BFGS: 326 15:40:30 -502.064081 68.021580 BFGS: 327 15:40:30 -502.502813 68.959048 BFGS: 328 15:40:31 -503.062244 69.570560 BFGS: 329 15:40:31 -503.766569 70.393037 BFGS: 330 15:40:32 -504.651134 71.158530 BFGS: 331 15:40:32 -505.713459 73.797228 BFGS: 332 15:40:32 -506.972614 75.853720 BFGS: 333 15:40:33 -508.417099 78.441278 BFGS: 334 15:40:33 -510.058632 80.634850 BFGS: 335 15:40:33 -511.880468 83.264563 BFGS: 336 15:40:34 -513.907885 85.562832 BFGS: 337 15:40:34 -516.135449 88.143089 BFGS: 338 15:40:34 -518.589369 90.559644 BFGS: 339 15:40:35 -521.254993 93.552154 BFGS: 340 15:40:35 -524.191034 95.635411 BFGS: 341 15:40:36 -527.372767 99.143892 BFGS: 342 15:40:36 -530.912699 100.893025 BFGS: 343 15:40:36 -534.816628 104.491850 BFGS: 344 15:40:37 -539.247919 105.670036 BFGS: 345 15:40:37 -544.300117 108.908834 BFGS: 346 15:40:37 -550.256599 110.827010 BFGS: 347 15:40:38 -557.606091 112.819995 BFGS: 348 15:40:38 -566.626446 112.140928 BFGS: 349 15:40:39 -576.869829 99.579065 BFGS: 350 15:40:39 -587.370992 84.669312 BFGS: 351 15:40:39 -595.839088 72.372810 BFGS: 352 15:40:40 -603.801035 61.136306 BFGS: 353 15:40:41 -611.061075 53.334554 BFGS: 354 15:40:42 -618.375183 48.884254 BFGS: 355 15:40:42 -625.082128 48.243250 BFGS: 356 15:40:43 -631.500411 41.153667 BFGS: 357 15:40:43 -638.031077 33.749294 BFGS: 358 15:40:44 -642.980489 22.676267 BFGS: 359 15:40:44 -646.324261 16.555017 BFGS: 360 15:40:45 -647.962440 23.746546 BFGS: 361 15:40:45 -648.988877 26.548651 BFGS: 362 15:40:45 -650.717329 28.949328 BFGS: 363 15:40:46 -652.396531 29.199942 BFGS: 364 15:40:47 -653.989579 28.229856 BFGS: 365 15:40:47 -655.533672 26.084760 BFGS: 366 15:40:47 -657.017288 22.893962 BFGS: 367 15:40:48 -658.416678 19.536139 BFGS: 368 15:40:49 -659.706084 17.193172 BFGS: 369 15:40:49 -660.878282 15.556938 BFGS: 370 15:40:50 -661.961367 15.529775 BFGS: 371 15:40:50 -662.846382 16.499160 BFGS: 372 15:40:51 -663.608629 16.476301 BFGS: 373 15:40:51 -664.414079 14.784277 BFGS: 374 15:40:51 -665.158508 13.471911 BFGS: 375 15:40:52 -665.899889 12.493661 BFGS: 376 15:40:53 -666.654126 13.300987 BFGS: 377 15:40:53 -667.401772 13.377620 BFGS: 378 15:40:54 -668.120788 13.624921 BFGS: 379 15:40:55 -668.785853 15.775977 BFGS: 380 15:40:56 -669.338189 17.243216 BFGS: 381 15:40:56 -669.852336 17.521407 BFGS: 382 15:40:57 -670.309411 20.959165 BFGS: 383 15:40:58 -670.536784 24.873347 BFGS: 384 15:40:58 -670.628594 26.667033 BFGS: 385 15:40:59 -670.937729 31.351439 BFGS: 386 15:40:59 -671.240524 35.320098 BFGS: 387 15:41:00 -671.801872 34.031517 BFGS: 388 15:41:00 -672.468336 33.903677 BFGS: 389 15:41:01 -673.527746 19.733181 BFGS: 390 15:41:01 -674.334686 14.943277 BFGS: 391 15:41:01 -674.517771 15.816197 BFGS: 392 15:41:02 -674.658867 15.388672 BFGS: 393 15:41:03 -674.738971 15.399094 BFGS: 394 15:41:03 -674.781395 15.485686 BFGS: 395 15:41:03 -674.818992 15.957868 BFGS: 396 15:41:04 -674.825392 15.963413 BFGS: 397 15:41:04 -674.859815 16.109041 BFGS: 398 15:41:05 -674.919881 16.137055 BFGS: 399 15:41:05 -675.068308 15.915119 BFGS: 400 15:41:06 -675.375209 14.920276 BFGS: 401 15:41:06 -675.872276 12.516176 BFGS: 402 15:41:07 -676.403035 9.093124 BFGS: 403 15:41:07 -676.748994 6.158268 BFGS: 404 15:41:07 -676.831043 5.175960 BFGS: 405 15:41:08 -676.836100 5.415078 BFGS: 406 15:41:08 -676.838177 5.625472 BFGS: 407 15:41:09 -676.838936 5.732056 BFGS: 408 15:41:09 -676.839224 5.819935 BFGS: 409 15:41:09 -676.839303 5.834110 BFGS: 410 15:41:10 -676.839599 5.890200 BFGS: 411 15:41:10 -676.839947 5.919863 BFGS: 412 15:41:10 -676.840995 5.966011 BFGS: 413 15:41:11 -676.843953 6.048915 BFGS: 414 15:41:11 -676.851510 6.183955 BFGS: 415 15:41:12 -676.871684 6.424015 BFGS: 416 15:41:12 -676.925491 6.861735 BFGS: 417 15:41:12 -677.076416 10.917611 BFGS: 418 15:41:13 -677.273295 14.210376 BFGS: 419 15:41:13 -677.494965 16.743324 BFGS: 420 15:41:14 -677.728147 19.032728 BFGS: 421 15:41:15 -677.963253 21.335341 BFGS: 422 15:41:15 -678.200500 23.602790 BFGS: 423 15:41:16 -678.442851 25.874902 BFGS: 424 15:41:16 -678.702067 28.162893 BFGS: 425 15:41:17 -678.977442 30.371892 BFGS: 426 15:41:18 -679.276180 32.482702 BFGS: 427 15:41:18 -679.611950 34.614932 BFGS: 428 15:41:19 -679.993732 36.534385 BFGS: 429 15:41:19 -680.441101 38.340546 BFGS: 430 15:41:20 -680.969179 39.854429 BFGS: 431 15:41:20 -681.597156 41.201967 BFGS: 432 15:41:20 -682.335983 42.210616 BFGS: 433 15:41:21 -683.190470 43.088614 BFGS: 434 15:41:22 -684.147870 43.711222 BFGS: 435 15:41:23 -685.154025 44.430325 BFGS: 436 15:41:23 -686.149474 45.294712 BFGS: 437 15:41:24 -687.031083 46.974359 BFGS: 438 15:41:25 -687.930877 48.336922 BFGS: 439 15:41:25 -688.731941 50.357822 BFGS: 440 15:41:26 -689.545533 52.109895 BFGS: 441 15:41:27 -690.276414 54.499088 BFGS: 442 15:41:27 -691.010527 56.453816 BFGS: 443 15:41:28 -691.661598 58.994419 BFGS: 444 15:41:28 -692.300754 61.113205 BFGS: 445 15:41:29 -692.871694 63.676716 BFGS: 446 15:41:29 -693.418041 65.800628 BFGS: 447 15:41:30 -693.894039 68.381485 BFGS: 448 15:41:30 -694.367182 70.051096 BFGS: 449 15:41:31 -694.765582 72.256216 BFGS: 450 15:41:32 -695.174677 73.963013 BFGS: 451 15:41:32 -695.586302 74.788364 BFGS: 452 15:41:33 -696.050086 75.525791 BFGS: 453 15:41:34 -696.561073 74.475845 BFGS: 454 15:41:34 -697.169851 73.688965 BFGS: 455 15:41:34 -697.841497 70.732815 BFGS: 456 15:41:35 -698.636183 67.889943 BFGS: 457 15:41:36 -699.493375 63.553963 BFGS: 458 15:41:36 -700.462331 58.752152 BFGS: 459 15:41:37 -701.468901 53.616292 BFGS: 460 15:41:37 -702.542221 48.010081 BFGS: 461 15:41:38 -703.612697 42.812164 BFGS: 462 15:41:38 -704.707008 37.489481 BFGS: 463 15:41:39 -705.794068 32.636561 BFGS: 464 15:41:40 -706.886314 27.889993 BFGS: 465 15:41:40 -707.972000 23.809627 BFGS: 466 15:41:41 -709.056927 23.715996 BFGS: 467 15:41:42 -710.142302 23.728388 BFGS: 468 15:41:42 -711.224967 23.838573 BFGS: 469 15:41:43 -712.308701 24.005961 BFGS: 470 15:41:43 -713.390121 24.222221 BFGS: 471 15:41:44 -714.467609 24.502136 BFGS: 472 15:41:44 -715.541685 24.813478 BFGS: 473 15:41:45 -716.609828 25.136238 BFGS: 474 15:41:46 -717.668760 25.478504 BFGS: 475 15:41:47 -718.717859 25.805886 BFGS: 476 15:41:47 -719.752920 26.160980 BFGS: 477 15:41:48 -720.776212 26.454792 BFGS: 478 15:41:48 -721.782461 28.599005 BFGS: 479 15:41:48 -722.777195 32.097004 BFGS: 480 15:41:49 -723.749339 35.202649 BFGS: 481 15:41:49 -724.713472 38.511006 BFGS: 482 15:41:49 -725.655792 41.314262 BFGS: 483 15:41:50 -726.587562 44.303410 BFGS: 484 15:41:51 -727.499359 46.870604 BFGS: 485 15:41:52 -728.396618 49.496738 BFGS: 486 15:41:52 -729.274570 51.837667 BFGS: 487 15:41:53 -730.138587 54.105488 BFGS: 488 15:41:53 -730.985363 56.182509 BFGS: 489 15:41:54 -731.817761 58.221576 BFGS: 490 15:41:55 -732.634085 60.030875 BFGS: 491 15:41:55 -733.436851 61.759616 BFGS: 492 15:41:56 -734.224545 63.244150 BFGS: 493 15:41:56 -734.998567 64.714124 BFGS: 494 15:41:57 -735.758632 65.988385 BFGS: 495 15:41:58 -736.506508 67.187114 BFGS: 496 15:41:58 -737.240882 68.265497 BFGS: 497 15:41:59 -737.961370 69.226535 BFGS: 498 15:41:59 -738.669453 70.058247 BFGS: 499 15:42:00 -739.365312 70.797772 BFGS: 500 15:42:00 -740.048364 71.378062 BFGS: 501 15:42:01 -740.718947 71.905350 BFGS: 502 15:42:01 -741.375726 72.267717 BFGS: 503 15:42:02 -742.020658 72.589613 BFGS: 504 15:42:02 -742.649875 72.745277 BFGS: 505 15:42:03 -743.267272 72.931073 BFGS: 506 15:42:03 -743.866626 72.776595 BFGS: 507 15:42:04 -744.456801 72.870963 BFGS: 508 15:42:05 -745.022938 72.344468 BFGS: 509 15:42:06 -745.583884 72.392727 BFGS: 510 15:42:06 -746.116377 71.673221 BFGS: 511 15:42:07 -746.639947 71.446892 BFGS: 512 15:42:07 -747.138669 70.669548 BFGS: 513 15:42:08 -747.623782 70.168853 BFGS: 514 15:42:09 -748.085664 69.311090 BFGS: 515 15:42:09 -748.528022 68.456905 BFGS: 516 15:42:10 -748.945766 67.434980 BFGS: 517 15:42:10 -749.341214 66.371114 BFGS: 518 15:42:10 -749.710805 65.177541 BFGS: 519 15:42:11 -750.055051 63.917337 BFGS: 520 15:42:11 -750.371696 62.542297 BFGS: 521 15:42:12 -750.660256 61.151133 BFGS: 522 15:42:12 -750.919607 59.620986 BFGS: 523 15:42:13 -751.148998 58.038681 BFGS: 524 15:42:13 -751.347218 56.345543 BFGS: 525 15:42:13 -751.514039 54.595520 BFGS: 526 15:42:14 -751.649238 52.816030 BFGS: 527 15:42:14 -751.752441 50.921894 BFGS: 528 15:42:15 -751.823731 48.990152 BFGS: 529 15:42:15 -751.866549 46.981753 BFGS: 530 15:42:16 -751.887279 45.633222 BFGS: 531 15:42:16 -751.922356 44.671411 BFGS: 532 15:42:17 -752.009896 42.602414 BFGS: 533 15:42:18 -752.171903 41.727327 BFGS: 534 15:42:18 -752.438812 40.562025 BFGS: 535 15:42:18 -752.645463 40.713085 BFGS: 536 15:42:19 -752.852214 40.616149 BFGS: 537 15:42:20 -753.072646 40.160796 BFGS: 538 15:42:20 -753.307273 39.306511 BFGS: 539 15:42:21 -753.557798 37.839544 BFGS: 540 15:42:21 -753.821728 35.828038 BFGS: 541 15:42:22 -754.097041 32.965509 BFGS: 542 15:42:22 -754.381449 29.263746 BFGS: 543 15:42:22 -754.667263 24.114394 BFGS: 544 15:42:23 -754.950667 16.647949 BFGS: 545 15:42:23 -755.162468 4.757141 BFGS: 546 15:42:24 -755.244670 3.198703 BFGS: 547 15:42:24 -755.329832 2.073400 BFGS: 548 15:42:25 -755.378082 1.152360 BFGS: 549 15:42:25 -755.391780 0.233841 BFGS: 550 15:42:26 -755.391946 0.122633 BFGS: 551 15:42:26 -755.392007 0.056435 BFGS: 552 15:42:27 -755.392018 0.020266 BFGS: 553 15:42:28 -755.392020 0.008261 BFGS: 554 15:42:28 -755.392020 0.003390 BFGS: 555 15:42:29 -755.392020 0.000844 BFGS: 556 15:42:29 -755.392020 0.000146 BFGS: 557 15:42:30 -755.392020 0.000032 BFGS: 558 15:42:30 -755.392020 0.000008 BFGS: 559 15:42:30 -755.392020 0.000002 BFGS: 560 15:42:31 -755.392020 0.000001 BFGS: 561 15:42:31 -755.392020 0.000000 BFGS: 562 15:42:32 -755.392020 0.000000 BFGS: 563 15:42:32 -755.392020 0.000000 BFGS: 564 15:42:33 -755.392020 0.000000 Minimization converged after 564 steps. Maximum force component: 6.1305169369793586e-09 eV/Angstrom Maximum stress component: 1.6154332256552176e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.28580812e-01 2.39751246e-01] [1.33248817e-32 8.71419188e-01 2.39751246e-01] [5.00000000e-01 6.28580812e-01 7.60248754e-01] [5.00000000e-01 3.71419188e-01 7.60248754e-01] [7.10895594e-01 5.98140750e-33 1.87388202e-01] [2.89104406e-01 0.00000000e+00 1.87388202e-01] [7.89104406e-01 5.00000000e-01 8.12611798e-01] [2.10895594e-01 5.00000000e-01 8.12611798e-01] [0.00000000e+00 0.00000000e+00 3.84731426e-02] [5.00000000e-01 5.00000000e-01 9.61526857e-01] [0.00000000e+00 5.00000000e-01 1.63016942e-01] [5.00000000e-01 0.00000000e+00 8.36983058e-01] [0.00000000e+00 0.00000000e+00 4.82948398e-01] [5.00000000e-01 5.00000000e-01 5.17051602e-01] [1.11585330e-32 2.50780387e-01 6.71084517e-01] [0.00000000e+00 7.49219613e-01 6.71084517e-01] [5.00000000e-01 7.50780387e-01 3.28915483e-01] [5.00000000e-01 2.49219613e-01 3.28915483e-01]] cellpar = Cell([1.3670878166282519, 2.369669817158372, 5.937890876472769]) forces = [[ 0.00000000e+00 -4.33240006e-10 3.95317112e-10] [ 0.00000000e+00 4.33240006e-10 3.95317112e-10] [ 0.00000000e+00 -4.33240006e-10 -3.95317112e-10] [ 0.00000000e+00 4.33240006e-10 -3.95317112e-10] [ 5.40480561e-09 0.00000000e+00 6.13732299e-10] [-5.40480561e-09 0.00000000e+00 6.13732299e-10] [-5.40480561e-09 2.99094380e-29 -6.13732299e-10] [ 5.40480561e-09 -2.99094380e-29 -6.13732299e-10] [ 0.00000000e+00 0.00000000e+00 2.11147327e-09] [ 0.00000000e+00 0.00000000e+00 -2.11147327e-09] [ 0.00000000e+00 0.00000000e+00 -3.35966781e-09] [ 0.00000000e+00 0.00000000e+00 3.35966781e-09] [ 0.00000000e+00 0.00000000e+00 5.59124830e-11] [ 0.00000000e+00 0.00000000e+00 -5.59124830e-11] [ 0.00000000e+00 6.13051694e-09 6.74206667e-10] [ 0.00000000e+00 -6.13051694e-09 6.74206667e-10] [ 0.00000000e+00 6.13051694e-09 -6.74206667e-10] [ 0.00000000e+00 -6.13051694e-09 -6.74206667e-10]] stress = [ 1.45000551e-10 -2.43897443e-11 1.61543323e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -41.96622336100216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0