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 13:52:19 -88.905702 75.9664 BFGS: 1 13:52:20 -99.791133 37.1070 BFGS: 2 13:52:20 -102.460382 18.6988 BFGS: 3 13:52:21 -102.006422 16.5880 BFGS: 4 13:52:21 -103.693955 10.3947 BFGS: 5 13:52:21 -101.227793 33.3659 BFGS: 6 13:52:21 -104.007707 1.9990 BFGS: 7 13:52:21 -104.091197 2.2742 BFGS: 8 13:52:21 -104.200013 1.6241 BFGS: 9 13:52:22 -104.343697 1.9424 BFGS: 10 13:52:22 -104.487737 2.9045 BFGS: 11 13:52:22 -104.635482 3.6990 BFGS: 12 13:52:22 -104.783672 4.4830 BFGS: 13 13:52:22 -104.932345 5.2755 BFGS: 14 13:52:22 -105.080553 6.0840 BFGS: 15 13:52:23 -105.228316 6.9131 BFGS: 16 13:52:23 -105.375588 7.7610 BFGS: 17 13:52:23 -105.522478 8.6275 BFGS: 18 13:52:23 -105.669168 9.5121 BFGS: 19 13:52:23 -105.815892 10.4131 BFGS: 20 13:52:23 -105.962756 11.3288 BFGS: 21 13:52:23 -106.110168 12.2525 BFGS: 22 13:52:23 -106.259996 13.3874 BFGS: 23 13:52:24 -106.418570 14.6665 BFGS: 24 13:52:24 -106.629321 15.8972 BFGS: 25 13:52:24 -107.007754 15.9056 BFGS: 26 13:52:24 -107.576869 13.0494 BFGS: 27 13:52:24 -108.259388 5.0954 BFGS: 28 13:52:24 -108.718323 1.6402 BFGS: 29 13:52:25 -109.069159 1.9276 BFGS: 30 13:52:25 -109.401345 2.9231 BFGS: 31 13:52:25 -109.732444 3.9329 BFGS: 32 13:52:25 -110.078065 4.3368 BFGS: 33 13:52:25 -110.442570 4.4792 BFGS: 34 13:52:25 -110.829534 4.5506 BFGS: 35 13:52:26 -111.237777 4.6133 BFGS: 36 13:52:26 -111.671366 4.6857 BFGS: 37 13:52:26 -112.135259 4.7762 BFGS: 38 13:52:26 -112.636626 4.8960 BFGS: 39 13:52:26 -113.186392 5.0159 BFGS: 40 13:52:26 -113.800017 5.1874 BFGS: 41 13:52:26 -114.497548 5.3824 BFGS: 42 13:52:27 -115.314170 5.6103 BFGS: 43 13:52:27 -116.305914 5.8840 BFGS: 44 13:52:27 -117.567021 6.2173 BFGS: 45 13:52:27 -119.216824 6.6223 BFGS: 46 13:52:27 -121.175227 7.0611 BFGS: 47 13:52:27 -123.571282 8.4178 BFGS: 48 13:52:28 -126.572351 10.6690 BFGS: 49 13:52:28 -130.368676 13.4617 BFGS: 50 13:52:28 -135.113906 16.4936 BFGS: 51 13:52:28 -140.655249 18.0549 BFGS: 52 13:52:28 -145.632963 11.8232 BFGS: 53 13:52:28 -147.483730 10.9917 BFGS: 54 13:52:29 -148.685547 11.2479 BFGS: 55 13:52:29 -149.878085 11.5183 BFGS: 56 13:52:29 -151.086650 15.3727 BFGS: 57 13:52:29 -152.619079 12.3441 BFGS: 58 13:52:30 -154.165245 12.8797 BFGS: 59 13:52:30 -155.710203 13.4232 BFGS: 60 13:52:30 -157.159083 13.9020 BFGS: 61 13:52:30 -158.486549 14.2801 BFGS: 62 13:52:31 -159.695978 14.5383 BFGS: 63 13:52:31 -160.798503 14.6732 BFGS: 64 13:52:31 -161.813574 14.6851 BFGS: 65 13:52:31 -162.762246 15.0729 BFGS: 66 13:52:32 -163.665388 15.9660 BFGS: 67 13:52:32 -164.539026 16.6501 BFGS: 68 13:52:32 -165.397049 17.1334 BFGS: 69 13:52:33 -166.242472 17.4236 BFGS: 70 13:52:33 -167.038641 17.5506 BFGS: 71 13:52:33 -167.803948 17.5613 BFGS: 72 13:52:34 -168.549899 17.4781 BFGS: 73 13:52:34 -169.285001 17.3246 BFGS: 74 13:52:34 -170.015406 17.1130 BFGS: 75 13:52:35 -170.744707 16.8496 BFGS: 76 13:52:35 -171.476654 16.5525 BFGS: 77 13:52:35 -172.213151 16.2156 BFGS: 78 13:52:35 -172.956369 15.8485 BFGS: 79 13:52:36 -173.708559 15.4522 BFGS: 80 13:52:36 -174.472355 15.0265 BFGS: 81 13:52:36 -175.245481 14.5692 BFGS: 82 13:52:37 -176.027430 14.0955 BFGS: 83 13:52:37 -176.820828 13.5875 BFGS: 84 13:52:37 -177.626599 13.0523 BFGS: 85 13:52:37 -178.443934 12.4835 BFGS: 86 13:52:38 -179.273061 11.9172 BFGS: 87 13:52:38 -180.116940 11.8442 BFGS: 88 13:52:38 -180.972571 11.9946 BFGS: 89 13:52:38 -181.833939 12.1388 BFGS: 90 13:52:38 -182.685179 12.3376 BFGS: 91 13:52:38 -183.545364 12.5155 BFGS: 92 13:52:38 -184.391021 12.7749 BFGS: 93 13:52:39 -185.248689 12.9806 BFGS: 94 13:52:39 -186.092127 13.2795 BFGS: 95 13:52:39 -186.944499 13.5434 BFGS: 96 13:52:39 -187.788420 13.8782 BFGS: 97 13:52:40 -188.632715 14.2055 BFGS: 98 13:52:40 -189.474677 14.5733 BFGS: 99 13:52:40 -190.316905 14.9499 BFGS: 100 13:52:41 -191.156461 15.3600 BFGS: 101 13:52:41 -191.997737 15.7821 BFGS: 102 13:52:41 -192.838918 16.2393 BFGS: 103 13:52:41 -193.680603 16.6983 BFGS: 104 13:52:41 -194.521225 17.1865 BFGS: 105 13:52:42 -195.360974 17.6958 BFGS: 106 13:52:42 -196.199888 18.2238 BFGS: 107 13:52:42 -197.039298 18.7656 BFGS: 108 13:52:42 -197.879264 19.3269 BFGS: 109 13:52:43 -198.721358 19.8960 BFGS: 110 13:52:43 -199.563358 20.4936 BFGS: 111 13:52:43 -200.411094 21.0873 BFGS: 112 13:52:44 -201.259841 21.7041 BFGS: 113 13:52:44 -202.116858 22.3096 BFGS: 114 13:52:44 -202.974915 22.9636 BFGS: 115 13:52:45 -203.848029 23.5539 BFGS: 116 13:52:45 -204.718553 24.2482 BFGS: 117 13:52:45 -205.610885 24.8313 BFGS: 118 13:52:46 -206.506235 25.5285 BFGS: 119 13:52:46 -207.418343 26.1325 BFGS: 120 13:52:47 -208.322731 26.7892 BFGS: 121 13:52:47 -209.215282 27.3419 BFGS: 122 13:52:48 -210.099608 27.9697 BFGS: 123 13:52:48 -210.975728 28.4422 BFGS: 124 13:52:48 -211.846290 29.1304 BFGS: 125 13:52:49 -212.711251 30.3029 BFGS: 126 13:52:49 -213.569171 31.4973 BFGS: 127 13:52:49 -214.421911 32.6432 BFGS: 128 13:52:50 -215.267458 33.8290 BFGS: 129 13:52:50 -216.108846 34.9730 BFGS: 130 13:52:51 -216.945400 36.1089 BFGS: 131 13:52:51 -217.775646 37.2640 BFGS: 132 13:52:52 -218.598181 38.3466 BFGS: 133 13:52:52 -219.411722 39.4840 BFGS: 134 13:52:53 -220.215877 40.5162 BFGS: 135 13:52:53 -221.008532 41.6081 BFGS: 136 13:52:53 -221.784687 42.5650 BFGS: 137 13:52:54 -222.543416 43.6026 BFGS: 138 13:52:54 -223.281189 44.4613 BFGS: 139 13:52:54 -223.997632 45.4213 BFGS: 140 13:52:55 -224.689045 46.1596 BFGS: 141 13:52:55 -225.356235 47.0427 BFGS: 142 13:52:56 -225.993855 47.6461 BFGS: 143 13:52:56 -226.605015 48.4387 BFGS: 144 13:52:56 -227.186339 49.1948 BFGS: 145 13:52:57 -227.742678 50.8305 BFGS: 146 13:52:57 -228.274414 53.0959 BFGS: 147 13:52:58 -228.791198 54.8081 BFGS: 148 13:52:58 -229.297069 57.0321 BFGS: 149 13:52:59 -229.798759 58.8351 BFGS: 150 13:52:59 -230.300089 60.9348 BFGS: 151 13:52:59 -230.804689 62.8285 BFGS: 152 13:53:00 -231.312968 64.8661 BFGS: 153 13:53:00 -231.825342 66.8508 BFGS: 154 13:53:01 -232.341572 68.9152 BFGS: 155 13:53:01 -232.860977 71.0041 BFGS: 156 13:53:01 -233.382130 73.1611 BFGS: 157 13:53:02 -233.904870 75.3889 BFGS: 158 13:53:02 -234.429553 77.6822 BFGS: 159 13:53:03 -234.955768 80.0643 BFGS: 160 13:53:03 -235.483430 82.5052 BFGS: 161 13:53:03 -236.010959 85.0387 BFGS: 162 13:53:04 -236.539667 87.6513 BFGS: 163 13:53:04 -237.069432 90.3688 BFGS: 164 13:53:04 -237.600154 93.1501 BFGS: 165 13:53:05 -238.131178 96.0458 BFGS: 166 13:53:05 -238.662054 99.0213 BFGS: 167 13:53:06 -239.194165 102.0792 BFGS: 168 13:53:06 -239.727648 105.2567 BFGS: 169 13:53:07 -240.262583 108.4831 BFGS: 170 13:53:07 -240.799550 111.8749 BFGS: 171 13:53:07 -241.337613 115.2370 BFGS: 172 13:53:08 -241.875360 118.8880 BFGS: 173 13:53:09 -242.411773 122.3678 BFGS: 174 13:53:09 -242.949438 126.3041 BFGS: 175 13:53:09 -243.489899 129.9171 BFGS: 176 13:53:10 -244.032251 133.9878 BFGS: 177 13:53:10 -244.578728 137.8818 BFGS: 178 13:53:11 -245.129540 142.0136 BFGS: 179 13:53:11 -245.686692 146.1759 BFGS: 180 13:53:12 -246.248989 150.3779 BFGS: 181 13:53:12 -246.819549 154.7914 BFGS: 182 13:53:12 -247.395649 159.0532 BFGS: 183 13:53:13 -247.980930 163.6781 BFGS: 184 13:53:13 -248.582187 168.0728 BFGS: 185 13:53:14 -249.200777 172.7725 BFGS: 186 13:53:14 -249.842555 177.3378 BFGS: 187 13:53:15 -250.510421 182.1232 BFGS: 188 13:53:16 -251.207621 186.7975 BFGS: 189 13:53:17 -251.944339 191.6514 BFGS: 190 13:53:17 -252.721416 196.4158 BFGS: 191 13:53:18 -253.545020 201.3212 BFGS: 192 13:53:18 -254.430241 206.1144 BFGS: 193 13:53:19 -255.378370 211.0167 BFGS: 194 13:53:20 -256.406798 215.7789 BFGS: 195 13:53:20 -257.530458 220.6559 BFGS: 196 13:53:21 -258.763816 225.3191 BFGS: 197 13:53:21 -260.117396 230.1944 BFGS: 198 13:53:21 -261.613994 234.7906 BFGS: 199 13:53:22 -263.273538 239.6777 BFGS: 200 13:53:22 -265.083865 244.3510 BFGS: 201 13:53:23 -266.954678 249.3391 BFGS: 202 13:53:24 -269.054007 253.8481 BFGS: 203 13:53:24 -271.552271 258.7754 BFGS: 204 13:53:25 -274.469033 262.2303 BFGS: 205 13:53:25 -277.195852 271.7343 BFGS: 206 13:53:26 -280.073482 275.5508 BFGS: 207 13:53:26 -282.400971 279.4956 BFGS: 208 13:53:27 -284.501032 282.4329 BFGS: 209 13:53:27 -286.714571 283.7311 BFGS: 210 13:53:27 -289.215849 283.4048 BFGS: 211 13:53:28 -292.001183 281.2972 BFGS: 212 13:53:28 -294.913380 278.0832 BFGS: 213 13:53:29 -297.581446 275.9291 BFGS: 214 13:53:30 -301.016614 267.3439 BFGS: 215 13:53:30 -305.745909 257.3271 BFGS: 216 13:53:30 -313.524460 236.4113 BFGS: 217 13:53:31 -320.703898 220.4053 BFGS: 218 13:53:31 -327.315666 204.2908 BFGS: 219 13:53:32 -332.802906 194.2203 BFGS: 220 13:53:32 -338.624400 181.6467 BFGS: 221 13:53:33 -343.718382 173.2166 BFGS: 222 13:53:34 -348.930811 164.6564 BFGS: 223 13:53:34 -353.884838 157.0916 BFGS: 224 13:53:35 -358.761682 149.8578 BFGS: 225 13:53:35 -362.925063 144.0779 BFGS: 226 13:53:36 -366.621272 139.3084 BFGS: 227 13:53:36 -369.971921 135.4518 BFGS: 228 13:53:37 -373.070058 132.4831 BFGS: 229 13:53:38 -375.951455 130.5376 BFGS: 230 13:53:38 -378.695185 129.5373 BFGS: 231 13:53:39 -382.503171 122.5718 BFGS: 232 13:53:39 -385.774237 118.3237 BFGS: 233 13:53:39 -389.469096 111.0908 BFGS: 234 13:53:40 -393.985917 92.8712 BFGS: 235 13:53:41 -397.835428 86.9228 BFGS: 236 13:53:41 -401.672840 80.8851 BFGS: 237 13:53:42 -405.438631 74.6995 BFGS: 238 13:53:43 -409.053776 68.1724 BFGS: 239 13:53:43 -412.416841 61.1951 BFGS: 240 13:53:44 -415.425605 53.7031 BFGS: 241 13:53:44 -417.990795 45.7580 BFGS: 242 13:53:45 -420.084977 37.4894 BFGS: 243 13:53:46 -421.717145 29.2166 BFGS: 244 13:53:46 -422.919239 21.3899 BFGS: 245 13:53:46 -423.690121 17.5380 BFGS: 246 13:53:46 -424.032562 18.4694 BFGS: 247 13:53:47 -424.236843 18.3363 BFGS: 248 13:53:47 -424.366720 17.7031 BFGS: 249 13:53:48 -424.435678 16.9076 BFGS: 250 13:53:48 -424.483401 16.4477 BFGS: 251 13:53:49 -424.595876 15.7597 BFGS: 252 13:53:49 -424.745981 15.7029 BFGS: 253 13:53:50 -424.998243 16.1067 BFGS: 254 13:53:50 -425.424379 18.0464 BFGS: 255 13:53:51 -425.932839 19.3369 BFGS: 256 13:53:51 -426.559495 21.1821 BFGS: 257 13:53:52 -427.280310 22.6318 BFGS: 258 13:53:52 -428.089008 24.7994 BFGS: 259 13:53:52 -428.976389 26.9029 BFGS: 260 13:53:52 -429.953148 28.6824 BFGS: 261 13:53:53 -431.035385 30.1574 BFGS: 262 13:53:53 -432.289798 31.3722 BFGS: 263 13:53:53 -433.812016 33.3213 BFGS: 264 13:53:54 -435.810921 36.3211 BFGS: 265 13:53:54 -437.973989 41.4723 BFGS: 266 13:53:55 -440.314958 48.4202 BFGS: 267 13:53:55 -442.867804 54.4366 BFGS: 268 13:53:56 -445.609088 59.6145 BFGS: 269 13:53:56 -448.468913 64.1288 BFGS: 270 13:53:57 -450.288840 66.6634 BFGS: 271 13:53:57 -451.686197 68.4305 BFGS: 272 13:53:57 -452.889287 69.8587 BFGS: 273 13:53:57 -453.986917 71.1163 BFGS: 274 13:53:57 -455.019591 72.2759 BFGS: 275 13:53:58 -456.011104 73.3762 BFGS: 276 13:53:58 -456.973806 74.4455 BFGS: 277 13:53:58 -457.915938 75.4715 BFGS: 278 13:53:58 -458.845347 76.4812 BFGS: 279 13:53:58 -459.760199 77.4385 BFGS: 280 13:53:58 -460.667801 78.3836 BFGS: 281 13:53:58 -461.569020 79.2527 BFGS: 282 13:53:58 -462.464763 80.1198 BFGS: 283 13:53:59 -463.356635 80.8790 BFGS: 284 13:53:59 -464.243862 81.6184 BFGS: 285 13:54:00 -465.128532 82.2436 BFGS: 286 13:54:00 -466.010944 82.8690 BFGS: 287 13:54:01 -466.895877 83.7383 BFGS: 288 13:54:01 -467.775372 83.4139 BFGS: 289 13:54:02 -468.640398 82.7707 BFGS: 290 13:54:03 -469.526213 82.4549 BFGS: 291 13:54:03 -470.451967 82.0096 BFGS: 292 13:54:04 -471.407337 81.6681 BFGS: 293 13:54:04 -472.389780 81.1135 BFGS: 294 13:54:05 -473.403133 80.6064 BFGS: 295 13:54:05 -474.440937 79.8712 BFGS: 296 13:54:06 -475.509260 79.1704 BFGS: 297 13:54:07 -476.610850 78.2448 BFGS: 298 13:54:07 -477.737999 77.3595 BFGS: 299 13:54:08 -478.895110 76.2829 BFGS: 300 13:54:08 -480.075224 75.3222 BFGS: 301 13:54:09 -481.278148 74.1764 BFGS: 302 13:54:09 -482.497205 73.1479 BFGS: 303 13:54:10 -483.724342 72.0228 BFGS: 304 13:54:10 -484.950341 71.0740 BFGS: 305 13:54:11 -486.169975 69.9920 BFGS: 306 13:54:12 -487.364191 69.3271 BFGS: 307 13:54:13 -488.500562 65.9305 BFGS: 308 13:54:13 -489.662505 65.1516 BFGS: 309 13:54:14 -490.763526 64.4517 BFGS: 310 13:54:14 -491.846035 63.8803 BFGS: 311 13:54:15 -492.875441 63.4293 BFGS: 312 13:54:16 -493.870968 63.0566 BFGS: 313 13:54:16 -494.808259 62.7995 BFGS: 314 13:54:17 -495.707168 62.5369 BFGS: 315 13:54:18 -496.534162 62.4416 BFGS: 316 13:54:18 -497.326916 62.2128 BFGS: 317 13:54:19 -498.026394 62.3124 BFGS: 318 13:54:19 -498.702963 61.9734 BFGS: 319 13:54:20 -499.274570 62.2392 BFGS: 320 13:54:20 -499.809846 62.3462 BFGS: 321 13:54:20 -500.266215 63.4467 BFGS: 322 13:54:21 -500.676467 64.3285 BFGS: 323 13:54:21 -501.035199 65.3956 BFGS: 324 13:54:22 -501.369301 66.2607 BFGS: 325 13:54:22 -501.698980 67.2657 BFGS: 326 13:54:23 -502.064081 68.0216 BFGS: 327 13:54:23 -502.502813 68.9590 BFGS: 328 13:54:23 -503.062244 69.5706 BFGS: 329 13:54:24 -503.766569 70.3930 BFGS: 330 13:54:24 -504.651134 71.1585 BFGS: 331 13:54:25 -505.713459 73.7972 BFGS: 332 13:54:25 -506.972614 75.8537 BFGS: 333 13:54:25 -508.417099 78.4413 BFGS: 334 13:54:26 -510.058632 80.6348 BFGS: 335 13:54:26 -511.880468 83.2646 BFGS: 336 13:54:27 -513.907885 85.5628 BFGS: 337 13:54:27 -516.135449 88.1431 BFGS: 338 13:54:28 -518.589369 90.5596 BFGS: 339 13:54:29 -521.254993 93.5522 BFGS: 340 13:54:29 -524.191034 95.6354 BFGS: 341 13:54:29 -527.372767 99.1439 BFGS: 342 13:54:30 -530.912699 100.8930 BFGS: 343 13:54:31 -534.816628 104.4918 BFGS: 344 13:54:31 -539.247919 105.6700 BFGS: 345 13:54:32 -544.300117 108.9088 BFGS: 346 13:54:33 -550.256599 110.8270 BFGS: 347 13:54:34 -557.606091 112.8200 BFGS: 348 13:54:34 -566.626446 112.1409 BFGS: 349 13:54:35 -576.869829 99.5791 BFGS: 350 13:54:36 -587.370992 84.6693 BFGS: 351 13:54:37 -595.839088 72.3728 BFGS: 352 13:54:37 -603.801035 61.1363 BFGS: 353 13:54:38 -611.061075 53.3346 BFGS: 354 13:54:39 -618.375183 48.8843 BFGS: 355 13:54:39 -625.082128 48.2432 BFGS: 356 13:54:40 -631.500411 41.1537 BFGS: 357 13:54:41 -638.031077 33.7493 BFGS: 358 13:54:41 -642.980489 22.6763 BFGS: 359 13:54:42 -646.324261 16.5550 BFGS: 360 13:54:42 -647.962440 23.7465 BFGS: 361 13:54:43 -648.988877 26.5487 BFGS: 362 13:54:43 -650.717329 28.9493 BFGS: 363 13:54:43 -652.396531 29.1999 BFGS: 364 13:54:44 -653.989579 28.2299 BFGS: 365 13:54:44 -655.533672 26.0848 BFGS: 366 13:54:45 -657.017288 22.8940 BFGS: 367 13:54:45 -658.416678 19.5361 BFGS: 368 13:54:45 -659.706084 17.1932 BFGS: 369 13:54:46 -660.878282 15.5569 BFGS: 370 13:54:46 -661.961367 15.5298 BFGS: 371 13:54:47 -662.846382 16.4992 BFGS: 372 13:54:47 -663.608629 16.4763 BFGS: 373 13:54:48 -664.414079 14.7843 BFGS: 374 13:54:48 -665.158508 13.4719 BFGS: 375 13:54:49 -665.899889 12.4937 BFGS: 376 13:54:50 -666.654126 13.3010 BFGS: 377 13:54:50 -667.401772 13.3776 BFGS: 378 13:54:50 -668.120788 13.6249 BFGS: 379 13:54:51 -668.785853 15.7760 BFGS: 380 13:54:52 -669.338189 17.2432 BFGS: 381 13:54:52 -669.852336 17.5214 BFGS: 382 13:54:53 -670.309411 20.9592 BFGS: 383 13:54:54 -670.536784 24.8733 BFGS: 384 13:54:54 -670.628594 26.6670 BFGS: 385 13:54:55 -670.937729 31.3514 BFGS: 386 13:54:55 -671.240524 35.3201 BFGS: 387 13:54:56 -671.801872 34.0315 BFGS: 388 13:54:57 -672.468336 33.9037 BFGS: 389 13:54:58 -673.527746 19.7332 BFGS: 390 13:54:58 -674.334686 14.9433 BFGS: 391 13:54:59 -674.517771 15.8162 BFGS: 392 13:54:59 -674.658867 15.3887 BFGS: 393 13:55:00 -674.738971 15.3991 BFGS: 394 13:55:00 -674.781395 15.4857 BFGS: 395 13:55:00 -674.818992 15.9579 BFGS: 396 13:55:01 -674.825392 15.9634 BFGS: 397 13:55:01 -674.859815 16.1090 BFGS: 398 13:55:02 -674.919881 16.1371 BFGS: 399 13:55:03 -675.068308 15.9151 BFGS: 400 13:55:03 -675.375209 14.9203 BFGS: 401 13:55:04 -675.872276 12.5162 BFGS: 402 13:55:05 -676.403035 9.0931 BFGS: 403 13:55:06 -676.748994 6.1583 BFGS: 404 13:55:06 -676.831043 5.1760 BFGS: 405 13:55:07 -676.836100 5.4151 BFGS: 406 13:55:08 -676.838177 5.6255 BFGS: 407 13:55:08 -676.838936 5.7321 BFGS: 408 13:55:09 -676.839224 5.8199 BFGS: 409 13:55:10 -676.839303 5.8341 BFGS: 410 13:55:11 -676.839599 5.8902 BFGS: 411 13:55:11 -676.839947 5.9199 BFGS: 412 13:55:12 -676.840995 5.9660 BFGS: 413 13:55:13 -676.843953 6.0489 BFGS: 414 13:55:14 -676.851510 6.1840 BFGS: 415 13:55:14 -676.871684 6.4240 BFGS: 416 13:55:15 -676.925491 6.8617 BFGS: 417 13:55:15 -677.076416 10.9176 BFGS: 418 13:55:16 -677.273295 14.2104 BFGS: 419 13:55:17 -677.494965 16.7433 BFGS: 420 13:55:18 -677.728147 19.0327 BFGS: 421 13:55:19 -677.963253 21.3353 BFGS: 422 13:55:20 -678.200500 23.6028 BFGS: 423 13:55:20 -678.442851 25.8749 BFGS: 424 13:55:21 -678.702067 28.1629 BFGS: 425 13:55:21 -678.977442 30.3719 BFGS: 426 13:55:22 -679.276180 32.4827 BFGS: 427 13:55:23 -679.611950 34.6149 BFGS: 428 13:55:23 -679.993732 36.5344 BFGS: 429 13:55:24 -680.441101 38.3405 BFGS: 430 13:55:25 -680.969179 39.8544 BFGS: 431 13:55:26 -681.597156 41.2020 BFGS: 432 13:55:26 -682.335983 42.2106 BFGS: 433 13:55:27 -683.190470 43.0886 BFGS: 434 13:55:27 -684.147870 43.7112 BFGS: 435 13:55:28 -685.154025 44.4303 BFGS: 436 13:55:28 -686.149474 45.2947 BFGS: 437 13:55:29 -687.031083 46.9744 BFGS: 438 13:55:30 -687.930877 48.3369 BFGS: 439 13:55:31 -688.731941 50.3578 BFGS: 440 13:55:31 -689.545533 52.1099 BFGS: 441 13:55:31 -690.276414 54.4991 BFGS: 442 13:55:32 -691.010527 56.4538 BFGS: 443 13:55:33 -691.661598 58.9944 BFGS: 444 13:55:33 -692.300754 61.1132 BFGS: 445 13:55:34 -692.871694 63.6767 BFGS: 446 13:55:35 -693.418041 65.8006 BFGS: 447 13:55:36 -693.894039 68.3815 BFGS: 448 13:55:36 -694.367182 70.0511 BFGS: 449 13:55:37 -694.765582 72.2562 BFGS: 450 13:55:37 -695.174677 73.9630 BFGS: 451 13:55:38 -695.586302 74.7884 BFGS: 452 13:55:39 -696.050086 75.5258 BFGS: 453 13:55:39 -696.561073 74.4758 BFGS: 454 13:55:39 -697.169851 73.6890 BFGS: 455 13:55:40 -697.841497 70.7328 BFGS: 456 13:55:41 -698.636183 67.8899 BFGS: 457 13:55:41 -699.493375 63.5540 BFGS: 458 13:55:42 -700.462331 58.7522 BFGS: 459 13:55:42 -701.468901 53.6163 BFGS: 460 13:55:43 -702.542221 48.0101 BFGS: 461 13:55:43 -703.612697 42.8122 BFGS: 462 13:55:44 -704.707008 37.4895 BFGS: 463 13:55:44 -705.794068 32.6366 BFGS: 464 13:55:45 -706.886314 27.8900 BFGS: 465 13:55:45 -707.972000 23.8096 BFGS: 466 13:55:46 -709.056927 23.7160 BFGS: 467 13:55:46 -710.142302 23.7284 BFGS: 468 13:55:46 -711.224967 23.8386 BFGS: 469 13:55:47 -712.308701 24.0060 BFGS: 470 13:55:47 -713.390121 24.2222 BFGS: 471 13:55:48 -714.467609 24.5021 BFGS: 472 13:55:48 -715.541685 24.8135 BFGS: 473 13:55:48 -716.609828 25.1362 BFGS: 474 13:55:49 -717.668760 25.4785 BFGS: 475 13:55:50 -718.717859 25.8059 BFGS: 476 13:55:50 -719.752920 26.1610 BFGS: 477 13:55:51 -720.776212 26.4548 BFGS: 478 13:55:52 -721.782461 28.5990 BFGS: 479 13:55:53 -722.777195 32.0970 BFGS: 480 13:55:53 -723.749339 35.2026 BFGS: 481 13:55:54 -724.713472 38.5110 BFGS: 482 13:55:55 -725.655792 41.3143 BFGS: 483 13:55:55 -726.587562 44.3034 BFGS: 484 13:55:56 -727.499359 46.8706 BFGS: 485 13:55:57 -728.396618 49.4967 BFGS: 486 13:55:58 -729.274570 51.8377 BFGS: 487 13:55:59 -730.138587 54.1055 BFGS: 488 13:55:59 -730.985363 56.1825 BFGS: 489 13:55:59 -731.817761 58.2216 BFGS: 490 13:56:00 -732.634085 60.0309 BFGS: 491 13:56:01 -733.436851 61.7596 BFGS: 492 13:56:01 -734.224545 63.2442 BFGS: 493 13:56:02 -734.998567 64.7141 BFGS: 494 13:56:02 -735.758632 65.9884 BFGS: 495 13:56:03 -736.506508 67.1871 BFGS: 496 13:56:04 -737.240882 68.2655 BFGS: 497 13:56:04 -737.961370 69.2265 BFGS: 498 13:56:05 -738.669453 70.0582 BFGS: 499 13:56:05 -739.365312 70.7978 BFGS: 500 13:56:06 -740.048364 71.3781 BFGS: 501 13:56:06 -740.718947 71.9053 BFGS: 502 13:56:07 -741.375726 72.2677 BFGS: 503 13:56:08 -742.020658 72.5896 BFGS: 504 13:56:08 -742.649875 72.7453 BFGS: 505 13:56:09 -743.267272 72.9311 BFGS: 506 13:56:10 -743.866626 72.7766 BFGS: 507 13:56:11 -744.456801 72.8710 BFGS: 508 13:56:11 -745.022938 72.3445 BFGS: 509 13:56:12 -745.583884 72.3927 BFGS: 510 13:56:13 -746.116377 71.6732 BFGS: 511 13:56:14 -746.639947 71.4469 BFGS: 512 13:56:15 -747.138669 70.6695 BFGS: 513 13:56:15 -747.623782 70.1689 BFGS: 514 13:56:15 -748.085664 69.3111 BFGS: 515 13:56:16 -748.528022 68.4569 BFGS: 516 13:56:17 -748.945766 67.4350 BFGS: 517 13:56:17 -749.341214 66.3711 BFGS: 518 13:56:18 -749.710805 65.1775 BFGS: 519 13:56:18 -750.055051 63.9173 BFGS: 520 13:56:19 -750.371696 62.5423 BFGS: 521 13:56:19 -750.660256 61.1511 BFGS: 522 13:56:20 -750.919607 59.6210 BFGS: 523 13:56:21 -751.148998 58.0387 BFGS: 524 13:56:21 -751.347218 56.3455 BFGS: 525 13:56:21 -751.514039 54.5955 BFGS: 526 13:56:21 -751.649238 52.8160 BFGS: 527 13:56:22 -751.752441 50.9219 BFGS: 528 13:56:22 -751.823731 48.9902 BFGS: 529 13:56:22 -751.866549 46.9818 BFGS: 530 13:56:23 -751.887279 45.6332 BFGS: 531 13:56:24 -751.922356 44.6714 BFGS: 532 13:56:24 -752.009896 42.6024 BFGS: 533 13:56:25 -752.171903 41.7273 BFGS: 534 13:56:25 -752.438812 40.5620 BFGS: 535 13:56:26 -752.645463 40.7131 BFGS: 536 13:56:27 -752.852214 40.6161 BFGS: 537 13:56:27 -753.072646 40.1608 BFGS: 538 13:56:28 -753.307273 39.3065 BFGS: 539 13:56:28 -753.557798 37.8395 BFGS: 540 13:56:29 -753.821728 35.8280 BFGS: 541 13:56:29 -754.097041 32.9655 BFGS: 542 13:56:30 -754.381449 29.2637 BFGS: 543 13:56:30 -754.667263 24.1144 BFGS: 544 13:56:31 -754.950667 16.6479 BFGS: 545 13:56:31 -755.162468 4.7571 BFGS: 546 13:56:32 -755.244670 3.1987 BFGS: 547 13:56:32 -755.329832 2.0734 BFGS: 548 13:56:33 -755.378082 1.1524 BFGS: 549 13:56:33 -755.391780 0.2338 BFGS: 550 13:56:34 -755.391946 0.1226 BFGS: 551 13:56:34 -755.392007 0.0564 BFGS: 552 13:56:34 -755.392018 0.0203 BFGS: 553 13:56:35 -755.392020 0.0083 BFGS: 554 13:56:35 -755.392020 0.0034 BFGS: 555 13:56:36 -755.392020 0.0008 BFGS: 556 13:56:36 -755.392020 0.0001 BFGS: 557 13:56:36 -755.392020 0.0000 BFGS: 558 13:56:37 -755.392020 0.0000 BFGS: 559 13:56:37 -755.392020 0.0000 BFGS: 560 13:56:38 -755.392020 0.0000 BFGS: 561 13:56:38 -755.392020 0.0000 BFGS: 562 13:56:38 -755.392020 0.0000 BFGS: 563 13:56:39 -755.392020 0.0000 BFGS: 564 13:56:39 -755.392020 0.0000 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