element(s): ['H', 'N', 'O'] AFLOW prototype label: A5BC2_mP32_14_5e_e_2e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3111', '1.0775459', '0.97120946', '116.6292', '0.71040263', '0.51651052', '0.35950528', '0.78038042', '0.53315272', '0.12498055', '0.89293305', '0.70418709', '0.35198609', '0.59181625', '0.70766609', '0.148551', '0.24088291', '0.67787692', '0.22801382', '0.74438102', '0.61847141', '0.24609322', '0.32921857', '0.82276812', '0.9925924', '0.17492456', '0.67656514', '0.034102529'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.28959737 0.51651052 0.93009209] [0.21961958 0.53315272 0.09463903] [0.10706695 0.70418709 0.75508086] [0.40818375 0.70766609 0.25963275] [0.75911709 0.67787692 0.53110327] [0.25561898 0.61847141 0.00952576] [0.67078143 0.82276812 0.67818903] [0.82507544 0.67656514 0.79097291]] spacegroup = 14 cell = [[10.5866, 0, 0], [0, 6.8005, 0], [-5.186548077924, 0, 3.2663838407913]] ========================================= Step Time Energy fmax BFGS: 0 16:43:58 -148.293980 14.222601 BFGS: 1 16:43:59 -156.915718 10.328227 BFGS: 2 16:43:59 -158.041124 19.175427 BFGS: 3 16:43:59 -157.675219 21.350212 BFGS: 4 16:44:00 -159.820806 13.427879 BFGS: 5 16:44:00 -154.569931 40.672546 BFGS: 6 16:44:01 -158.010310 31.641850 BFGS: 7 16:44:01 -155.509828 47.050685 BFGS: 8 16:44:02 -149.664552 66.278610 BFGS: 9 16:44:02 -159.782902 13.694491 BFGS: 10 16:44:03 -164.385488 9.747432 BFGS: 11 16:44:03 -167.699695 8.950048 BFGS: 12 16:44:03 -170.755653 13.400403 BFGS: 13 16:44:03 -173.284090 9.992659 BFGS: 14 16:44:04 -175.599807 13.670676 BFGS: 15 16:44:04 -177.000259 7.117164 BFGS: 16 16:44:05 -178.068220 6.708738 BFGS: 17 16:44:05 -178.793873 6.322381 BFGS: 18 16:44:05 -179.283087 6.638568 BFGS: 19 16:44:06 -179.746921 5.624953 BFGS: 20 16:44:06 -180.208192 3.363605 BFGS: 21 16:44:07 -180.705682 3.273342 BFGS: 22 16:44:07 -181.030581 7.075583 BFGS: 23 16:44:08 -182.339067 2.918280 BFGS: 24 16:44:08 -183.215155 5.467508 BFGS: 25 16:44:09 -184.118267 7.040266 BFGS: 26 16:44:09 -185.062439 7.949351 BFGS: 27 16:44:10 -186.034371 8.809737 BFGS: 28 16:44:10 -187.131381 9.445011 BFGS: 29 16:44:11 -188.744124 9.307217 BFGS: 30 16:44:11 -190.407413 9.062319 BFGS: 31 16:44:12 -192.163630 8.615223 BFGS: 32 16:44:12 -193.706872 9.294388 BFGS: 33 16:44:13 -195.277054 10.285433 BFGS: 34 16:44:13 -196.855222 11.268543 BFGS: 35 16:44:14 -198.299912 12.327878 BFGS: 36 16:44:15 -201.988339 11.091113 BFGS: 37 16:44:15 -206.479930 9.375735 BFGS: 38 16:44:16 -211.683460 9.492072 BFGS: 39 16:44:17 -217.011975 14.025162 BFGS: 40 16:44:17 -220.417841 31.359756 BFGS: 41 16:44:18 -230.495800 22.076038 BFGS: 42 16:44:18 -238.595506 13.539850 BFGS: 43 16:44:19 -245.768132 19.590531 BFGS: 44 16:44:19 -251.313505 32.786798 BFGS: 45 16:44:20 -260.938743 18.521529 BFGS: 46 16:44:20 -270.559113 19.496358 BFGS: 47 16:44:20 -277.450937 19.680975 BFGS: 48 16:44:21 -282.994044 19.462775 BFGS: 49 16:44:21 -287.938563 19.104570 BFGS: 50 16:44:22 -291.772448 19.115117 BFGS: 51 16:44:22 -295.731855 21.106930 BFGS: 52 16:44:22 -299.640181 24.952662 BFGS: 53 16:44:23 -304.338174 29.334432 BFGS: 54 16:44:23 -309.963271 30.231384 BFGS: 55 16:44:24 -315.363039 30.650073 BFGS: 56 16:44:24 -320.698927 30.916698 BFGS: 57 16:44:25 -326.099471 31.585750 BFGS: 58 16:44:25 -331.494942 32.965386 BFGS: 59 16:44:25 -336.879790 34.731174 BFGS: 60 16:44:26 -342.196268 37.291869 BFGS: 61 16:44:26 -347.482437 38.695511 BFGS: 62 16:44:27 -352.674481 37.448382 BFGS: 63 16:44:27 -358.465823 32.734518 BFGS: 64 16:44:28 -362.602194 31.580013 BFGS: 65 16:44:28 -367.716200 24.064357 BFGS: 66 16:44:29 -371.260760 19.625572 BFGS: 67 16:44:29 -374.057332 17.691201 BFGS: 68 16:44:30 -376.615704 16.706325 BFGS: 69 16:44:31 -378.967314 15.963108 BFGS: 70 16:44:31 -381.391690 15.414580 BFGS: 71 16:44:32 -384.283095 16.014804 BFGS: 72 16:44:32 -387.190158 18.203538 BFGS: 73 16:44:33 -390.192859 20.583058 BFGS: 74 16:44:33 -393.487624 24.690021 BFGS: 75 16:44:34 -397.164312 23.058493 BFGS: 76 16:44:34 -401.131868 28.592812 BFGS: 77 16:44:35 -404.414721 32.141013 BFGS: 78 16:44:35 -407.045646 32.608782 BFGS: 79 16:44:36 -409.415525 32.681599 BFGS: 80 16:44:36 -411.704647 32.326253 BFGS: 81 16:44:37 -413.953556 32.107974 BFGS: 82 16:44:37 -416.217874 31.546241 BFGS: 83 16:44:38 -418.476132 31.017390 BFGS: 84 16:44:38 -420.748756 32.057720 BFGS: 85 16:44:38 -423.011302 33.765935 BFGS: 86 16:44:39 -425.280096 34.984448 BFGS: 87 16:44:39 -427.519046 36.712469 BFGS: 88 16:44:40 -429.761457 37.479425 BFGS: 89 16:44:40 -431.948397 39.206909 BFGS: 90 16:44:40 -434.145127 39.575170 BFGS: 91 16:44:41 -436.287376 41.008578 BFGS: 92 16:44:41 -438.453703 41.196950 BFGS: 93 16:44:41 -440.599068 42.167848 BFGS: 94 16:44:41 -442.797137 42.211509 BFGS: 95 16:44:42 -445.010814 42.716194 BFGS: 96 16:44:42 -447.275545 42.675481 BFGS: 97 16:44:42 -449.552064 42.522043 BFGS: 98 16:44:43 -452.218942 41.832986 BFGS: 99 16:44:43 -454.927917 40.399360 BFGS: 100 16:44:43 -458.344124 40.611415 BFGS: 101 16:44:43 -462.731634 34.327276 BFGS: 102 16:44:44 -467.095900 35.491500 BFGS: 103 16:44:44 -471.346808 38.257647 BFGS: 104 16:44:44 -475.324716 39.696462 BFGS: 105 16:44:44 -478.764851 38.699794 BFGS: 106 16:44:44 -481.562345 37.214633 BFGS: 107 16:44:44 -484.017302 41.895900 BFGS: 108 16:44:44 -486.336867 46.131311 BFGS: 109 16:44:44 -488.685629 48.092419 BFGS: 110 16:44:44 -491.571306 44.849856 BFGS: 111 16:44:45 -493.593482 40.545341 BFGS: 112 16:44:45 -495.576831 39.195547 BFGS: 113 16:44:45 -497.475962 36.926517 BFGS: 114 16:44:45 -499.393406 35.925580 BFGS: 115 16:44:45 -501.277275 34.658656 BFGS: 116 16:44:45 -503.163900 33.552719 BFGS: 117 16:44:45 -505.047903 32.394329 BFGS: 118 16:44:46 -506.937529 31.228186 BFGS: 119 16:44:46 -508.816656 29.920301 BFGS: 120 16:44:46 -510.683694 28.713568 BFGS: 121 16:44:47 -512.467176 26.997845 BFGS: 122 16:44:47 -514.183509 25.869853 BFGS: 123 16:44:47 -515.754697 24.027546 BFGS: 124 16:44:48 -517.209247 22.579478 BFGS: 125 16:44:48 -518.559646 20.908363 BFGS: 126 16:44:48 -519.844244 19.534380 BFGS: 127 16:44:48 -521.088779 18.076909 BFGS: 128 16:44:49 -522.302604 18.857246 BFGS: 129 16:44:49 -523.490570 19.247036 BFGS: 130 16:44:50 -524.631621 20.004416 BFGS: 131 16:44:50 -525.718188 20.024403 BFGS: 132 16:44:50 -526.718054 20.338805 BFGS: 133 16:44:51 -527.634329 19.847290 BFGS: 134 16:44:51 -528.453156 19.628639 BFGS: 135 16:44:51 -529.196604 18.839475 BFGS: 136 16:44:52 -529.869136 18.287344 BFGS: 137 16:44:52 -530.492869 17.447872 BFGS: 138 16:44:52 -531.073118 16.764045 BFGS: 139 16:44:53 -531.623783 15.961617 BFGS: 140 16:44:53 -532.148174 15.230002 BFGS: 141 16:44:53 -532.654331 14.457834 BFGS: 142 16:44:53 -533.143645 13.721841 BFGS: 143 16:44:54 -533.621654 12.987022 BFGS: 144 16:44:54 -534.089658 12.261429 BFGS: 145 16:44:54 -534.551051 11.552769 BFGS: 146 16:44:55 -535.006508 10.847084 BFGS: 147 16:44:55 -535.458973 10.167281 BFGS: 148 16:44:55 -535.908457 9.489013 BFGS: 149 16:44:56 -536.357534 9.455891 BFGS: 150 16:44:56 -536.805932 9.449525 BFGS: 151 16:44:57 -537.256193 9.477970 BFGS: 152 16:44:57 -537.707597 9.505365 BFGS: 153 16:44:57 -538.163125 9.568700 BFGS: 154 16:44:58 -538.621411 9.632009 BFGS: 155 16:44:58 -539.085788 9.736747 BFGS: 156 16:44:58 -539.554888 9.827033 BFGS: 157 16:44:59 -540.032473 9.983368 BFGS: 158 16:44:59 -540.517320 10.131668 BFGS: 159 16:44:59 -541.019558 10.323796 BFGS: 160 16:44:59 -541.515894 10.457399 BFGS: 161 16:45:00 -541.986673 10.601916 BFGS: 162 16:45:00 -542.446986 10.728963 BFGS: 163 16:45:00 -542.896841 10.862918 BFGS: 164 16:45:01 -543.339427 10.997543 BFGS: 165 16:45:01 -543.771490 11.136744 BFGS: 166 16:45:01 -544.194889 11.278786 BFGS: 167 16:45:01 -544.598536 11.426504 BFGS: 168 16:45:02 -544.992893 11.557324 BFGS: 169 16:45:02 -545.382443 11.700704 BFGS: 170 16:45:02 -545.751642 11.845480 BFGS: 171 16:45:03 -546.132143 11.944659 BFGS: 172 16:45:03 -546.512042 12.101137 BFGS: 173 16:45:03 -546.878239 12.237680 BFGS: 174 16:45:03 -547.238885 12.373338 BFGS: 175 16:45:04 -547.601212 12.494754 BFGS: 176 16:45:04 -547.955330 12.640021 BFGS: 177 16:45:05 -548.335843 12.924843 BFGS: 178 16:45:05 -548.704947 13.534189 BFGS: 179 16:45:05 -549.048775 14.111431 BFGS: 180 16:45:06 -549.607461 14.926675 BFGS: 181 16:45:06 -550.038341 15.602285 BFGS: 182 16:45:06 -550.468820 16.284287 BFGS: 183 16:45:07 -550.901799 16.967217 BFGS: 184 16:45:07 -551.332632 17.645598 BFGS: 185 16:45:08 -551.761886 18.317050 BFGS: 186 16:45:08 -552.185490 18.977381 BFGS: 187 16:45:09 -552.605993 19.628482 BFGS: 188 16:45:09 -553.024427 20.271990 BFGS: 189 16:45:09 -553.435587 20.896326 BFGS: 190 16:45:10 -553.846065 21.514181 BFGS: 191 16:45:10 -554.253620 22.118317 BFGS: 192 16:45:10 -554.658892 22.713417 BFGS: 193 16:45:10 -555.061653 23.287697 BFGS: 194 16:45:11 -555.458998 23.852450 BFGS: 195 16:45:11 -555.851666 24.388351 BFGS: 196 16:45:11 -556.234626 24.918140 BFGS: 197 16:45:12 -556.616530 25.416236 BFGS: 198 16:45:12 -556.995491 25.903771 BFGS: 199 16:45:13 -557.368883 26.362200 BFGS: 200 16:45:13 -557.738870 26.807100 BFGS: 201 16:45:13 -558.100127 27.215174 BFGS: 202 16:45:13 -558.456808 27.614548 BFGS: 203 16:45:14 -558.803640 27.966256 BFGS: 204 16:45:14 -559.149460 28.316394 BFGS: 205 16:45:14 -559.485353 28.618363 BFGS: 206 16:45:14 -559.817349 28.919800 BFGS: 207 16:45:14 -560.139144 29.170030 BFGS: 208 16:45:14 -560.457931 29.411830 BFGS: 209 16:45:14 -560.761941 29.618575 BFGS: 210 16:45:14 -561.064132 29.807635 BFGS: 211 16:45:15 -561.353355 29.962205 BFGS: 212 16:45:15 -561.639148 30.101662 BFGS: 213 16:45:15 -561.919096 30.212313 BFGS: 214 16:45:15 -562.192818 30.309478 BFGS: 215 16:45:15 -562.463098 30.390048 BFGS: 216 16:45:16 -562.729149 30.454598 BFGS: 217 16:45:16 -562.988124 30.747849 BFGS: 218 16:45:16 -563.247519 31.166850 BFGS: 219 16:45:16 -563.504771 31.577043 BFGS: 220 16:45:17 -563.762001 31.985944 BFGS: 221 16:45:17 -564.016628 32.389991 BFGS: 222 16:45:17 -564.273373 32.796893 BFGS: 223 16:45:18 -564.531148 33.202758 BFGS: 224 16:45:18 -564.790239 33.613682 BFGS: 225 16:45:18 -565.050553 34.022529 BFGS: 226 16:45:18 -565.261515 34.255162 BFGS: 227 16:45:19 -565.569107 34.683259 BFGS: 228 16:45:19 -565.926994 35.131191 BFGS: 229 16:45:19 -566.335428 35.527928 BFGS: 230 16:45:19 -566.775210 35.870717 BFGS: 231 16:45:20 -567.248185 36.148647 BFGS: 232 16:45:20 -567.754120 36.377716 BFGS: 233 16:45:20 -568.294161 36.547647 BFGS: 234 16:45:20 -568.869369 36.680420 BFGS: 235 16:45:21 -569.481092 36.759895 BFGS: 236 16:45:21 -570.130042 36.806358 BFGS: 237 16:45:21 -570.817306 36.795721 BFGS: 238 16:45:21 -571.540862 36.760384 BFGS: 239 16:45:22 -572.298602 36.655971 BFGS: 240 16:45:22 -573.078459 36.519192 BFGS: 241 16:45:22 -573.837749 36.324831 BFGS: 242 16:45:22 -574.562913 36.125391 BFGS: 243 16:45:23 -575.255356 35.863604 BFGS: 244 16:45:23 -575.926524 35.575687 BFGS: 245 16:45:23 -576.579549 35.230109 BFGS: 246 16:45:23 -577.221077 34.848154 BFGS: 247 16:45:23 -577.854596 34.406399 BFGS: 248 16:45:24 -578.489228 33.947307 BFGS: 249 16:45:24 -579.128674 33.450762 BFGS: 250 16:45:24 -579.776783 32.962806 BFGS: 251 16:45:24 -580.397166 32.508455 BFGS: 252 16:45:25 -580.993943 32.119358 BFGS: 253 16:45:25 -581.571970 31.770300 BFGS: 254 16:45:25 -582.128930 31.476891 BFGS: 255 16:45:25 -582.675613 31.207758 BFGS: 256 16:45:25 -583.215043 30.965004 BFGS: 257 16:45:26 -583.758213 30.740630 BFGS: 258 16:45:26 -584.323571 30.518599 BFGS: 259 16:45:26 -584.895156 30.339530 BFGS: 260 16:45:27 -585.475617 30.221735 BFGS: 261 16:45:27 -586.061455 30.168669 BFGS: 262 16:45:27 -586.651034 30.221830 BFGS: 263 16:45:27 -587.244795 30.520181 BFGS: 264 16:45:27 -587.839858 31.082804 BFGS: 265 16:45:27 -588.442707 31.606700 BFGS: 266 16:45:28 -589.044883 32.183630 BFGS: 267 16:45:28 -589.661801 32.756175 BFGS: 268 16:45:28 -590.264854 34.129040 BFGS: 269 16:45:28 -590.865488 36.130883 BFGS: 270 16:45:28 -591.468893 37.955723 BFGS: 271 16:45:28 -592.084024 39.587248 BFGS: 272 16:45:28 -592.711380 40.954202 BFGS: 273 16:45:28 -593.355492 42.069130 BFGS: 274 16:45:28 -594.013485 42.946191 BFGS: 275 16:45:28 -594.682394 43.624162 BFGS: 276 16:45:29 -595.358902 44.127290 BFGS: 277 16:45:29 -596.040237 44.470465 BFGS: 278 16:45:29 -596.732246 44.678561 BFGS: 279 16:45:29 -597.431348 44.717452 BFGS: 280 16:45:29 -598.144563 44.641524 BFGS: 281 16:45:29 -598.866678 44.355155 BFGS: 282 16:45:29 -599.607405 44.060017 BFGS: 283 16:45:29 -600.361911 43.338591 BFGS: 284 16:45:30 -601.146649 43.050057 BFGS: 285 16:45:30 -601.937786 41.328020 BFGS: 286 16:45:30 -602.803868 42.033507 BFGS: 287 16:45:31 -603.653822 39.040976 BFGS: 288 16:45:31 -604.599311 38.888678 BFGS: 289 16:45:31 -605.603339 38.924059 BFGS: 290 16:45:31 -606.679475 40.396460 BFGS: 291 16:45:32 -607.824565 42.126495 BFGS: 292 16:45:32 -609.019910 44.175688 BFGS: 293 16:45:32 -610.248490 46.431279 BFGS: 294 16:45:32 -611.492582 48.861255 BFGS: 295 16:45:33 -612.754968 51.193857 BFGS: 296 16:45:33 -614.031937 55.020530 BFGS: 297 16:45:33 -615.354566 60.359512 BFGS: 298 16:45:33 -616.714725 65.523240 BFGS: 299 16:45:34 -618.169061 71.524877 BFGS: 300 16:45:34 -619.662954 76.143898 BFGS: 301 16:45:34 -621.255979 82.444016 BFGS: 302 16:45:34 -622.943016 86.769231 BFGS: 303 16:45:35 -624.656106 92.133846 BFGS: 304 16:45:35 -626.518665 96.228671 BFGS: 305 16:45:35 -628.401255 100.158820 BFGS: 306 16:45:35 -630.296389 103.151398 BFGS: 307 16:45:36 -632.161112 105.407135 BFGS: 308 16:45:36 -633.990894 106.762491 BFGS: 309 16:45:36 -635.750259 107.371104 BFGS: 310 16:45:36 -637.449778 107.047463 BFGS: 311 16:45:37 -639.052174 106.198770 BFGS: 312 16:45:37 -640.594170 104.363888 BFGS: 313 16:45:37 -642.022966 102.701202 BFGS: 314 16:45:37 -643.415125 99.485511 BFGS: 315 16:45:38 -644.708435 97.767533 BFGS: 316 16:45:38 -645.898958 94.397523 BFGS: 317 16:45:38 -647.143089 91.979416 BFGS: 318 16:45:38 -648.291313 89.088525 BFGS: 319 16:45:38 -649.464668 86.470626 BFGS: 320 16:45:38 -650.568964 83.861657 BFGS: 321 16:45:39 -651.692285 81.355877 BFGS: 322 16:45:39 -652.770412 78.910169 BFGS: 323 16:45:39 -653.868604 76.505660 BFGS: 324 16:45:39 -654.929132 74.182695 BFGS: 325 16:45:40 -656.013359 71.880025 BFGS: 326 16:45:40 -657.064232 69.663620 BFGS: 327 16:45:40 -658.136712 67.466934 BFGS: 328 16:45:40 -659.185573 65.345294 BFGS: 329 16:45:41 -660.249370 63.251189 BFGS: 330 16:45:41 -661.296285 61.220303 BFGS: 331 16:45:41 -662.359538 59.216921 BFGS: 332 16:45:41 -663.407601 57.275745 BFGS: 333 16:45:41 -664.469997 55.382841 BFGS: 334 16:45:42 -665.524864 53.534541 BFGS: 335 16:45:42 -666.594841 51.738998 BFGS: 336 16:45:42 -667.659800 49.990378 BFGS: 337 16:45:42 -668.739643 48.296924 BFGS: 338 16:45:42 -669.816712 46.653990 BFGS: 339 16:45:43 -670.910951 45.074521 BFGS: 340 16:45:43 -672.003576 43.536539 BFGS: 341 16:45:43 -673.119073 43.116136 BFGS: 342 16:45:43 -674.229983 43.370173 BFGS: 343 16:45:43 -675.364340 43.680549 BFGS: 344 16:45:44 -676.496582 44.010988 BFGS: 345 16:45:44 -677.652677 44.389615 BFGS: 346 16:45:44 -678.807644 44.803123 BFGS: 347 16:45:44 -679.988051 45.240384 BFGS: 348 16:45:45 -681.170117 45.732536 BFGS: 349 16:45:45 -682.376347 46.259746 BFGS: 350 16:45:45 -683.589660 46.822433 BFGS: 351 16:45:45 -684.819318 47.402358 BFGS: 352 16:45:45 -686.055163 48.021829 BFGS: 353 16:45:45 -687.302752 48.659866 BFGS: 354 16:45:45 -688.558104 49.307795 BFGS: 355 16:45:45 -689.820226 49.964160 BFGS: 356 16:45:45 -691.087663 50.615836 BFGS: 357 16:45:45 -692.361183 51.251150 BFGS: 358 16:45:46 -693.638650 51.856732 BFGS: 359 16:45:46 -694.918006 52.424956 BFGS: 360 16:45:46 -696.202133 52.927593 BFGS: 361 16:45:46 -697.485856 53.345470 BFGS: 362 16:45:46 -698.770371 53.657168 BFGS: 363 16:45:46 -700.045187 53.818173 BFGS: 364 16:45:47 -701.318756 53.789377 BFGS: 365 16:45:47 -702.575931 53.555503 BFGS: 366 16:45:47 -703.826102 53.022004 BFGS: 367 16:45:47 -705.053547 52.200137 BFGS: 368 16:45:47 -706.281575 50.956162 BFGS: 369 16:45:47 -707.486739 49.328417 BFGS: 370 16:45:48 -708.713666 47.154846 BFGS: 371 16:45:48 -709.935042 44.628576 BFGS: 372 16:45:48 -711.221634 41.543094 BFGS: 373 16:45:48 -712.534486 38.293512 BFGS: 374 16:45:49 -713.949058 34.781997 BFGS: 375 16:45:49 -715.419202 31.340204 BFGS: 376 16:45:49 -716.966975 28.115736 BFGS: 377 16:45:49 -718.584623 25.047898 BFGS: 378 16:45:50 -720.225795 23.570722 BFGS: 379 16:45:50 -721.919170 23.917944 BFGS: 380 16:45:50 -723.595896 24.984652 BFGS: 381 16:45:50 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29.514885 BFGS: 744 16:47:44 -1173.406527 28.491076 BFGS: 745 16:47:44 -1175.348411 27.815928 BFGS: 746 16:47:44 -1177.544385 26.753728 BFGS: 747 16:47:45 -1179.866863 26.028787 BFGS: 748 16:47:45 -1182.658310 25.586184 BFGS: 749 16:47:46 -1185.863384 27.872437 BFGS: 750 16:47:46 -1189.084073 29.170584 BFGS: 751 16:47:47 -1192.145566 29.186398 BFGS: 752 16:47:47 -1195.512958 29.903230 BFGS: 753 16:47:47 -1198.638870 31.681751 BFGS: 754 16:47:48 -1200.763887 32.120606 BFGS: 755 16:47:48 -1202.557342 31.993260 BFGS: 756 16:47:49 -1204.128346 31.183144 BFGS: 757 16:47:49 -1205.666149 30.177473 BFGS: 758 16:47:50 -1207.081319 28.675691 BFGS: 759 16:47:50 -1208.503747 27.795266 BFGS: 760 16:47:51 -1209.820124 26.947220 BFGS: 761 16:47:51 -1211.136157 26.285032 BFGS: 762 16:47:51 -1212.362524 25.378929 BFGS: 763 16:47:52 -1213.574705 24.630028 BFGS: 764 16:47:52 -1214.712488 23.743032 BFGS: 765 16:47:53 -1215.834119 22.988425 BFGS: 766 16:47:54 -1216.906757 22.266452 BFGS: 767 16:47:54 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16:48:07 -1230.573503 31.226763 BFGS: 792 16:48:07 -1230.952084 31.000001 BFGS: 793 16:48:08 -1231.383559 30.416042 BFGS: 794 16:48:08 -1231.851374 29.667673 BFGS: 795 16:48:09 -1232.356539 28.658293 BFGS: 796 16:48:10 -1232.884817 27.602868 BFGS: 797 16:48:11 -1233.437620 26.469883 BFGS: 798 16:48:12 -1234.012829 28.382951 BFGS: 799 16:48:13 -1234.617471 30.437318 BFGS: 800 16:48:13 -1235.243883 32.385129 BFGS: 801 16:48:14 -1235.913491 34.462333 BFGS: 802 16:48:14 -1236.609917 36.419491 BFGS: 803 16:48:15 -1237.370121 38.509288 BFGS: 804 16:48:16 -1238.157606 40.418793 BFGS: 805 16:48:16 -1239.056430 42.517088 BFGS: 806 16:48:17 -1239.962702 44.283622 BFGS: 807 16:48:17 -1241.087465 46.207287 BFGS: 808 16:48:18 -1242.174371 47.586048 BFGS: 809 16:48:18 -1243.671306 48.857114 BFGS: 810 16:48:19 -1245.116997 49.465620 BFGS: 811 16:48:19 -1247.138324 49.152172 BFGS: 812 16:48:20 -1249.195512 48.213713 BFGS: 813 16:48:20 -1251.342575 45.880780 BFGS: 814 16:48:21 -1253.629845 43.204130 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18.524077 BFGS: 839 16:48:36 -1287.959473 16.980248 BFGS: 840 16:48:37 -1288.590389 15.412177 BFGS: 841 16:48:37 -1289.159305 14.186941 BFGS: 842 16:48:38 -1289.662405 14.551374 BFGS: 843 16:48:38 -1290.119516 14.854056 BFGS: 844 16:48:39 -1290.534676 15.238305 BFGS: 845 16:48:39 -1290.944490 15.488329 BFGS: 846 16:48:40 -1291.347732 15.756464 BFGS: 847 16:48:40 -1291.786430 15.859951 BFGS: 848 16:48:41 -1292.240989 15.910091 BFGS: 849 16:48:41 -1292.736723 15.861757 BFGS: 850 16:48:42 -1293.250792 15.729560 BFGS: 851 16:48:42 -1293.793537 15.577587 BFGS: 852 16:48:43 -1294.348179 15.349950 BFGS: 853 16:48:44 -1294.918053 15.138824 BFGS: 854 16:48:44 -1295.495435 14.858276 BFGS: 855 16:48:45 -1296.083798 14.587510 BFGS: 856 16:48:45 -1296.681936 14.237803 BFGS: 857 16:48:46 -1297.295154 13.874347 BFGS: 858 16:48:46 -1297.929648 13.362821 BFGS: 859 16:48:47 -1298.595304 12.901308 BFGS: 860 16:48:47 -1299.290973 12.520623 BFGS: 861 16:48:48 -1300.020008 12.045982 BFGS: 862 16:48:48 -1300.758884 11.573819 BFGS: 863 16:48:49 -1301.445742 11.338915 BFGS: 864 16:48:49 -1302.079876 11.001271 BFGS: 865 16:48:50 -1302.657210 10.999472 BFGS: 866 16:48:50 -1303.174631 11.905730 BFGS: 867 16:48:51 -1303.626103 12.783195 BFGS: 868 16:48:51 -1304.008870 13.662424 BFGS: 869 16:48:52 -1304.326187 14.164707 BFGS: 870 16:48:52 -1304.564698 14.224143 BFGS: 871 16:48:53 -1304.788016 12.883072 BFGS: 872 16:48:53 -1305.049174 13.540645 BFGS: 873 16:48:54 -1305.321149 14.621190 BFGS: 874 16:48:55 -1305.671257 14.062813 BFGS: 875 16:48:55 -1306.153060 12.044826 BFGS: 876 16:48:56 -1306.524254 10.322701 BFGS: 877 16:48:56 -1306.841041 8.871570 BFGS: 878 16:48:57 -1307.108806 7.745355 BFGS: 879 16:48:57 -1307.315464 8.212885 BFGS: 880 16:48:58 -1307.470737 8.638707 BFGS: 881 16:48:58 -1307.594355 8.747105 BFGS: 882 16:48:59 -1307.719772 8.638492 BFGS: 883 16:48:59 -1307.894563 7.695966 BFGS: 884 16:49:00 -1308.057432 6.726891 BFGS: 885 16:49:01 -1308.168505 5.451599 BFGS: 886 16:49:01 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16:50:09 -1324.071780 2.885943 BFGS: 1008 16:50:10 -1324.073150 2.844650 BFGS: 1009 16:50:10 -1324.076740 2.787268 BFGS: 1010 16:50:11 -1324.085394 2.869115 BFGS: 1011 16:50:11 -1324.111007 3.043025 BFGS: 1012 16:50:12 -1324.176561 3.752982 BFGS: 1013 16:50:13 -1324.357150 5.588623 BFGS: 1014 16:50:14 -1324.659283 8.142917 BFGS: 1015 16:50:14 -1325.019197 9.961934 BFGS: 1016 16:50:15 -1325.479266 10.643441 BFGS: 1017 16:50:16 -1326.025411 9.924006 BFGS: 1018 16:50:17 -1326.584510 9.369252 BFGS: 1019 16:50:17 -1327.034650 7.618163 BFGS: 1020 16:50:18 -1327.380151 6.298136 BFGS: 1021 16:50:19 -1327.469909 3.669015 BFGS: 1022 16:50:19 -1327.507480 3.764855 BFGS: 1023 16:50:20 -1327.513704 3.664698 BFGS: 1024 16:50:21 -1327.519631 3.670660 BFGS: 1025 16:50:21 -1327.522764 3.686597 BFGS: 1026 16:50:22 -1327.524198 3.703844 BFGS: 1027 16:50:22 -1327.525005 3.721454 BFGS: 1028 16:50:23 -1327.525330 3.719209 BFGS: 1029 16:50:23 -1327.525528 3.716801 BFGS: 1030 16:50:24 -1327.525548 3.712480 BFGS: 1031 16:50:24 -1327.525587 3.705577 BFGS: 1032 16:50:25 -1327.525625 3.702776 BFGS: 1033 16:50:26 -1327.525751 3.697254 BFGS: 1034 16:50:26 -1327.526022 3.692974 BFGS: 1035 16:50:27 -1327.526738 3.687044 BFGS: 1036 16:50:27 -1327.528524 3.683220 BFGS: 1037 16:50:28 -1327.533156 3.679577 BFGS: 1038 16:50:28 -1327.545113 3.692326 BFGS: 1039 16:50:29 -1327.576240 4.022648 BFGS: 1040 16:50:29 -1327.656949 4.776641 BFGS: 1041 16:50:30 -1327.859754 6.853303 BFGS: 1042 16:50:31 -1328.284313 10.042792 BFGS: 1043 16:50:31 -1328.824494 10.726468 BFGS: 1044 16:50:32 -1329.414322 9.176619 BFGS: 1045 16:50:32 -1329.841029 4.941020 BFGS: 1046 16:50:33 -1330.032981 4.756084 BFGS: 1047 16:50:33 -1330.129975 0.822248 BFGS: 1048 16:50:34 -1330.145084 0.272932 BFGS: 1049 16:50:35 -1330.148324 0.187330 BFGS: 1050 16:50:35 -1330.149067 0.094189 BFGS: 1051 16:50:36 -1330.149145 0.020625 BFGS: 1052 16:50:36 -1330.149156 0.009662 BFGS: 1053 16:50:37 -1330.149158 0.002861 BFGS: 1054 16:50:37 -1330.149158 0.001110 BFGS: 1055 16:50:38 -1330.149158 0.000487 BFGS: 1056 16:50:39 -1330.149158 0.000166 BFGS: 1057 16:50:39 -1330.149158 0.000096 BFGS: 1058 16:50:40 -1330.149158 0.000054 BFGS: 1059 16:50:40 -1330.149158 0.000016 BFGS: 1060 16:50:41 -1330.149158 0.000003 BFGS: 1061 16:50:41 -1330.149158 0.000001 BFGS: 1062 16:50:42 -1330.149158 0.000000 BFGS: 1063 16:50:43 -1330.149158 0.000000 BFGS: 1064 16:50:43 -1330.149158 0.000000 BFGS: 1065 16:50:44 -1330.149158 0.000000 BFGS: 1066 16:50:44 -1330.149158 0.000000 BFGS: 1067 16:50:45 -1330.149158 0.000000 Minimization converged after 1067 steps. Maximum force component: 2.3984818483526952e-08 eV/Angstrom Maximum stress component: 4.0886393888196e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.67062344 0.57843712 0.70956786] [0.32937656 0.07843712 0.79043214] [0.32937656 0.42156288 0.29043214] [0.67062344 0.92156288 0.20956786] [0.28561879 0.43025325 0.94691788] [0.71438121 0.93025325 0.55308212] [0.71438121 0.56974675 0.05308212] [0.28561879 0.06974675 0.44691788] [0.63741199 0.93364977 0.62179104] [0.36258801 0.43364977 0.87820896] [0.36258801 0.06635023 0.37820896] [0.63741199 0.56635023 0.12179104] [0.50565737 0.03695303 0.41464018] [0.49434263 0.53695303 0.08535982] [0.49434263 0.96304697 0.58535982] [0.50565737 0.46304697 0.91464018] [0.45073885 0.97933846 0.98407385] [0.54926115 0.47933846 0.51592615] [0.54926115 0.02066154 0.01592615] [0.45073885 0.52066154 0.48407385] [0.13914801 0.6165125 0.45588057] [0.86085199 0.1165125 0.04411943] [0.86085199 0.3834875 0.54411943] [0.13914801 0.8834875 0.95588057] [0.63702218 0.75389176 0.94456774] [0.36297782 0.25389176 0.55543226] [0.36297782 0.24610824 0.05543226] [0.63702218 0.74610824 0.44456774] [0.15418405 0.89721718 0.49400357] [0.84581595 0.39721718 0.00599643] [0.84581595 0.10278282 0.50599643] [0.15418405 0.60278282 0.99400357]] cellpar = Cell([[6.583516355260528, -3.4769452220716616e-16, -1.2234993439548554], [-1.0555385279830217e-17, 4.694627274836753, -1.2395733305880796e-15], [-2.2984478101155097, -2.3843230343074433e-16, 1.1579735460667795]]) forces = [[-3.33665328e-09 -7.96269212e-09 -5.16082241e-09] [ 3.33665328e-09 -7.96269212e-09 5.16082241e-09] [ 3.33665328e-09 7.96269212e-09 5.16082241e-09] [-3.33665328e-09 7.96269212e-09 -5.16082241e-09] [ 8.13842228e-09 -2.46395228e-10 5.26427906e-09] [-8.13842228e-09 -2.46395228e-10 -5.26427906e-09] [-8.13842228e-09 2.46395228e-10 -5.26427906e-09] [ 8.13842228e-09 2.46395228e-10 5.26427906e-09] [ 6.87921095e-10 4.84049999e-09 -2.87121232e-10] [-6.87921095e-10 4.84049999e-09 2.87121232e-10] [-6.87921095e-10 -4.84049999e-09 2.87121232e-10] [ 6.87921095e-10 -4.84049999e-09 -2.87121232e-10] [ 2.80276739e-09 1.28685083e-09 -3.04417225e-10] [-2.80276739e-09 1.28685083e-09 3.04417225e-10] [-2.80276739e-09 -1.28685083e-09 3.04417225e-10] [ 2.80276739e-09 -1.28685083e-09 -3.04417225e-10] [-6.04124072e-09 -1.64424657e-10 -1.47587790e-09] [ 6.04124072e-09 -1.64424657e-10 1.47587790e-09] [ 6.04124072e-09 1.64424657e-10 1.47587790e-09] [-6.04124072e-09 1.64424657e-10 -1.47587790e-09] [-3.90774964e-10 8.82872751e-09 2.39848185e-08] [ 3.90774964e-10 8.82872751e-09 -2.39848185e-08] [ 3.90774964e-10 -8.82872751e-09 -2.39848185e-08] [-3.90774964e-10 -8.82872751e-09 2.39848185e-08] [ 3.65509961e-10 3.29253805e-09 -1.04612441e-09] [-3.65509961e-10 3.29253805e-09 1.04612441e-09] [-3.65509961e-10 -3.29253805e-09 1.04612441e-09] [ 3.65509961e-10 -3.29253805e-09 -1.04612441e-09] [ 9.99940657e-09 4.71601911e-09 -2.17152817e-08] [-9.99940657e-09 4.71601911e-09 2.17152817e-08] [-9.99940657e-09 -4.71601911e-09 2.17152817e-08] [ 9.99940657e-09 -4.71601911e-09 -2.17152817e-08]] stress = [-2.58006755e-09 4.08863939e-09 9.24526231e-10 -6.80738402e-25 1.88684399e-09 4.96280907e-25] energy per atom = -41.56716117478424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0