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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 07:06:17 -244.455045 88.243752 BFGS: 1 07:06:17 -265.171592 36.587085 BFGS: 2 07:06:18 -272.188235 32.824471 BFGS: 3 07:06:18 -268.374887 35.371423 BFGS: 4 07:06:18 -271.006051 27.982876 BFGS: 5 07:06:19 -275.430779 17.620040 BFGS: 6 07:06:19 -275.555646 12.825801 BFGS: 7 07:06:20 -277.113186 19.715114 BFGS: 8 07:06:21 -274.246424 40.634494 BFGS: 9 07:06:21 -271.884179 61.929030 BFGS: 10 07:06:22 -273.273731 38.449060 BFGS: 11 07:06:23 -276.892821 16.080705 BFGS: 12 07:06:23 -278.592970 22.916286 BFGS: 13 07:06:23 -283.349130 15.622805 BFGS: 14 07:06:24 -287.313290 11.782798 BFGS: 15 07:06:25 -291.309708 11.580633 BFGS: 16 07:06:26 -296.113830 14.172760 BFGS: 17 07:06:27 -300.472392 13.090675 BFGS: 18 07:06:27 -301.247655 29.340205 BFGS: 19 07:06:28 -304.222632 12.899114 BFGS: 20 07:06:29 -306.227218 14.936314 BFGS: 21 07:06:30 -308.294891 17.696031 BFGS: 22 07:06:30 -310.802702 20.337297 BFGS: 23 07:06:31 -314.477523 22.890906 BFGS: 24 07:06:32 -319.774471 24.651830 BFGS: 25 07:06:33 -326.697764 25.259726 BFGS: 26 07:06:33 -335.137478 25.120204 BFGS: 27 07:06:34 -343.446652 25.338236 BFGS: 28 07:06:34 -347.552944 25.692266 BFGS: 29 07:06:35 -352.183625 22.049260 BFGS: 30 07:06:35 -355.234376 23.760014 BFGS: 31 07:06:36 -358.031098 25.704995 BFGS: 32 07:06:36 -360.827337 28.304705 BFGS: 33 07:06:37 -363.643280 30.350284 BFGS: 34 07:06:37 -365.980554 31.590715 BFGS: 35 07:06:38 -369.892526 31.742200 BFGS: 36 07:06:38 -374.480777 30.810448 BFGS: 37 07:06:39 -379.817156 30.994701 BFGS: 38 07:06:39 -386.104146 30.968449 BFGS: 39 07:06:40 -394.351626 31.107121 BFGS: 40 07:06:41 -405.447786 32.571239 BFGS: 41 07:06:42 -413.588075 31.102017 BFGS: 42 07:06:42 -423.457828 31.617544 BFGS: 43 07:06:43 -435.040025 32.743167 BFGS: 44 07:06:44 -444.911757 34.101858 BFGS: 45 07:06:45 -453.826305 34.098100 BFGS: 46 07:06:47 -462.689451 35.228479 BFGS: 47 07:06:47 -471.511771 42.183129 BFGS: 48 07:06:48 -479.916966 46.242650 BFGS: 49 07:06:48 -485.835210 45.317308 BFGS: 50 07:06:49 -489.488787 44.789736 BFGS: 51 07:06:49 -493.416267 43.343621 BFGS: 52 07:06:49 -497.139940 41.595271 BFGS: 53 07:06:50 -500.989547 41.011287 BFGS: 54 07:06:51 -504.780035 42.663967 BFGS: 55 07:06:52 -508.461950 42.913211 BFGS: 56 07:06:52 -511.943782 41.199327 BFGS: 57 07:06:53 -515.451954 39.724134 BFGS: 58 07:06:54 -518.745029 37.192504 BFGS: 59 07:06:55 -522.063959 35.592774 BFGS: 60 07:06:55 -525.379784 33.619440 BFGS: 61 07:06:56 -528.679808 32.029122 BFGS: 62 07:06:56 -531.993621 30.362130 BFGS: 63 07:06:56 -535.196948 30.172375 BFGS: 64 07:06:57 -538.285315 30.253420 BFGS: 65 07:06:58 -541.178134 30.249111 BFGS: 66 07:06:58 -543.990321 30.439638 BFGS: 67 07:06:59 -546.747872 30.480425 BFGS: 68 07:07:00 -549.529343 30.601575 BFGS: 69 07:07:00 -552.316125 30.745302 BFGS: 70 07:07:01 -555.084812 30.950983 BFGS: 71 07:07:01 -557.575036 31.355727 BFGS: 72 07:07:02 -562.815819 31.106919 BFGS: 73 07:07:03 -568.331429 35.183597 BFGS: 74 07:07:03 -576.544714 36.611746 BFGS: 75 07:07:04 -581.910746 41.241742 BFGS: 76 07:07:05 -588.007498 44.220968 BFGS: 77 07:07:05 -594.382922 50.885849 BFGS: 78 07:07:06 -600.969789 55.820871 BFGS: 79 07:07:07 -606.820084 55.837400 BFGS: 80 07:07:08 -612.060670 51.157562 BFGS: 81 07:07:08 -616.641121 47.888585 BFGS: 82 07:07:09 -620.744417 45.245832 BFGS: 83 07:07:10 -624.658984 42.948249 BFGS: 84 07:07:11 -628.418219 40.870785 BFGS: 85 07:07:11 -631.999890 38.997138 BFGS: 86 07:07:12 -635.342765 38.748582 BFGS: 87 07:07:13 -638.388368 40.328706 BFGS: 88 07:07:14 -641.109328 41.807679 BFGS: 89 07:07:15 -643.521432 42.670434 BFGS: 90 07:07:15 -645.727215 43.692860 BFGS: 91 07:07:16 -647.688694 44.348875 BFGS: 92 07:07:16 -649.526642 44.703735 BFGS: 93 07:07:17 -651.230189 45.150831 BFGS: 94 07:07:17 -652.876301 45.329848 BFGS: 95 07:07:18 -654.476719 45.502359 BFGS: 96 07:07:19 -656.037322 45.579150 BFGS: 97 07:07:20 -657.608586 45.656740 BFGS: 98 07:07:21 -659.143763 45.666984 BFGS: 99 07:07:22 -660.696206 45.678597 BFGS: 100 07:07:22 -662.244630 45.656265 BFGS: 101 07:07:23 -663.799583 45.620295 BFGS: 102 07:07:24 -665.359590 45.558217 BFGS: 103 07:07:24 -666.928280 45.467786 BFGS: 104 07:07:25 -668.506720 45.338723 BFGS: 105 07:07:26 -670.101140 45.159197 BFGS: 106 07:07:26 -671.717516 44.917103 BFGS: 107 07:07:27 -673.363327 44.596203 BFGS: 108 07:07:28 -675.048772 44.185451 BFGS: 109 07:07:29 -676.785996 43.662144 BFGS: 110 07:07:30 -678.587330 43.018201 BFGS: 111 07:07:32 -680.466833 42.232472 BFGS: 112 07:07:32 -682.434452 41.324228 BFGS: 113 07:07:33 -684.495511 40.261261 BFGS: 114 07:07:33 -686.627991 39.100127 BFGS: 115 07:07:34 -688.790231 37.822396 BFGS: 116 07:07:34 -690.944327 36.463484 BFGS: 117 07:07:35 -693.054359 35.022591 BFGS: 118 07:07:36 -695.087825 33.577243 BFGS: 119 07:07:37 -697.025041 32.354467 BFGS: 120 07:07:38 -698.836370 32.170670 BFGS: 121 07:07:39 -700.559155 31.966822 BFGS: 122 07:07:39 -702.177525 31.544446 BFGS: 123 07:07:40 -703.865463 31.137349 BFGS: 124 07:07:41 -705.474016 30.392298 BFGS: 125 07:07:41 -707.187778 29.428087 BFGS: 126 07:07:42 -708.879968 29.821145 BFGS: 127 07:07:43 -710.563247 30.043423 BFGS: 128 07:07:43 -712.192975 30.553630 BFGS: 129 07:07:44 -713.777765 31.017171 BFGS: 130 07:07:45 -715.333634 31.524736 BFGS: 131 07:07:45 -716.861709 32.101690 BFGS: 132 07:07:46 -718.372601 32.683279 BFGS: 133 07:07:46 -719.858785 33.345187 BFGS: 134 07:07:47 -721.336230 33.991673 BFGS: 135 07:07:47 -722.794887 34.727547 BFGS: 136 07:07:48 -724.254269 36.096342 BFGS: 137 07:07:48 -725.715852 37.925110 BFGS: 138 07:07:49 -727.154194 39.829028 BFGS: 139 07:07:50 -728.564305 41.812196 BFGS: 140 07:07:51 -729.896535 43.613209 BFGS: 141 07:07:52 -731.175919 45.125938 BFGS: 142 07:07:52 -732.406629 45.886173 BFGS: 143 07:07:53 -733.778038 45.842877 BFGS: 144 07:07:54 -735.243563 45.300573 BFGS: 145 07:07:54 -736.976592 44.038550 BFGS: 146 07:07:55 -738.737370 43.195058 BFGS: 147 07:07:56 -740.717134 41.505775 BFGS: 148 07:07:56 -742.746626 40.419650 BFGS: 149 07:07:57 -744.881726 38.671724 BFGS: 150 07:07:58 -747.062654 37.302246 BFGS: 151 07:07:59 -749.264858 35.552095 BFGS: 152 07:07:59 -751.427550 33.939289 BFGS: 153 07:08:00 -753.453808 31.624341 BFGS: 154 07:08:01 -754.954653 28.366837 BFGS: 155 07:08:02 -756.648763 28.792303 BFGS: 156 07:08:03 -758.538070 27.804511 BFGS: 157 07:08:03 -760.074928 26.254065 BFGS: 158 07:08:04 -761.630582 25.631583 BFGS: 159 07:08:05 -763.129808 23.797398 BFGS: 160 07:08:05 -764.578110 22.947198 BFGS: 161 07:08:06 -765.984661 21.193080 BFGS: 162 07:08:07 -767.281023 19.786064 BFGS: 163 07:08:07 -768.496116 17.827539 BFGS: 164 07:08:08 -769.482738 16.311749 BFGS: 165 07:08:08 -770.297171 17.121296 BFGS: 166 07:08:08 -771.130876 17.253934 BFGS: 167 07:08:08 -771.963915 16.816169 BFGS: 168 07:08:09 -772.863746 16.096187 BFGS: 169 07:08:10 -773.780821 15.554113 BFGS: 170 07:08:10 -774.738360 16.299253 BFGS: 171 07:08:10 -775.711842 16.916116 BFGS: 172 07:08:11 -776.710556 17.588215 BFGS: 173 07:08:12 -777.725189 18.143001 BFGS: 174 07:08:13 -778.756360 18.645276 BFGS: 175 07:08:14 -779.799110 18.994808 BFGS: 176 07:08:15 -780.851018 19.179628 BFGS: 177 07:08:16 -781.908995 19.122313 BFGS: 178 07:08:17 -782.967611 19.019549 BFGS: 179 07:08:18 -784.021882 19.525069 BFGS: 180 07:08:19 -785.067333 19.895294 BFGS: 181 07:08:20 -786.102058 20.118232 BFGS: 182 07:08:21 -787.126524 20.184552 BFGS: 183 07:08:22 -788.139468 20.084368 BFGS: 184 07:08:23 -789.124450 19.823083 BFGS: 185 07:08:23 -790.075328 19.414611 BFGS: 186 07:08:24 -790.988185 18.875176 BFGS: 187 07:08:25 -791.860286 18.224132 BFGS: 188 07:08:25 -792.685252 17.490187 BFGS: 189 07:08:26 -793.462822 16.687944 BFGS: 190 07:08:27 -794.191275 15.842690 BFGS: 191 07:08:27 -794.878228 14.947949 BFGS: 192 07:08:28 -795.513648 14.102342 BFGS: 193 07:08:29 -796.124111 13.859223 BFGS: 194 07:08:30 -796.692663 13.535603 BFGS: 195 07:08:30 -797.239465 13.292942 BFGS: 196 07:08:31 -797.761587 13.023662 BFGS: 197 07:08:32 -798.267163 12.796159 BFGS: 198 07:08:32 -798.759541 12.550851 BFGS: 199 07:08:33 -799.239604 12.351869 BFGS: 200 07:08:34 -799.713649 12.111031 BFGS: 201 07:08:35 -800.177896 11.927117 BFGS: 202 07:08:35 -800.639742 11.686108 BFGS: 203 07:08:36 -801.093665 11.502944 BFGS: 204 07:08:36 -801.546434 11.263357 BFGS: 205 07:08:37 -801.992630 11.070708 BFGS: 206 07:08:38 -802.437419 11.136669 BFGS: 207 07:08:39 -802.877361 11.212718 BFGS: 208 07:08:40 -803.315930 11.264177 BFGS: 209 07:08:41 -803.749689 11.302188 BFGS: 210 07:08:42 -804.181272 11.319480 BFGS: 211 07:08:43 -804.609056 11.328161 BFGS: 212 07:08:43 -805.034731 11.320445 BFGS: 213 07:08:44 -805.455742 11.305417 BFGS: 214 07:08:45 -805.874457 11.278388 BFGS: 215 07:08:46 -806.287939 11.246553 BFGS: 216 07:08:46 -806.698890 11.208023 BFGS: 217 07:08:48 -807.103727 11.165971 BFGS: 218 07:08:48 -807.506002 11.184348 BFGS: 219 07:08:49 -807.901015 11.381337 BFGS: 220 07:08:50 -808.293422 11.577866 BFGS: 221 07:08:51 -808.677085 11.797120 BFGS: 222 07:08:52 -809.058410 12.016149 BFGS: 223 07:08:53 -809.429115 12.254756 BFGS: 224 07:08:54 -809.797956 12.505874 BFGS: 225 07:08:54 -810.154595 12.785571 BFGS: 226 07:08:55 -810.509644 13.066770 BFGS: 227 07:08:56 -810.851267 13.376061 BFGS: 228 07:08:56 -811.191511 13.691679 BFGS: 229 07:08:57 -811.518272 14.029818 BFGS: 230 07:08:58 -811.843188 14.376183 BFGS: 231 07:08:59 -812.156554 14.738460 BFGS: 232 07:09:00 -812.467248 15.100885 BFGS: 233 07:09:01 -812.769098 15.477962 BFGS: 234 07:09:01 -813.067364 15.845919 BFGS: 235 07:09:02 -813.360201 16.226015 BFGS: 236 07:09:02 -813.649937 16.587044 BFGS: 237 07:09:03 -813.936807 16.955120 BFGS: 238 07:09:03 -814.222004 17.296316 BFGS: 239 07:09:04 -814.506301 17.648203 BFGS: 240 07:09:05 -814.789495 17.963925 BFGS: 241 07:09:05 -815.073357 18.297781 BFGS: 242 07:09:06 -815.356027 18.589810 BFGS: 243 07:09:06 -815.639514 18.904182 BFGS: 244 07:09:07 -815.923425 19.181307 BFGS: 245 07:09:08 -816.208713 19.474300 BFGS: 246 07:09:09 -816.494452 19.736800 BFGS: 247 07:09:09 -816.781244 20.012885 BFGS: 248 07:09:10 -817.068395 20.266057 BFGS: 249 07:09:10 -817.355548 20.528337 BFGS: 250 07:09:11 -817.643254 20.781530 BFGS: 251 07:09:12 -817.931205 21.036432 BFGS: 252 07:09:12 -818.219799 21.300938 BFGS: 253 07:09:13 -818.510360 21.568333 BFGS: 254 07:09:14 -818.804056 21.842064 BFGS: 255 07:09:15 -819.102182 22.122497 BFGS: 256 07:09:15 -819.403854 22.415186 BFGS: 257 07:09:16 -819.712541 22.732008 BFGS: 258 07:09:16 -820.025717 23.062874 BFGS: 259 07:09:17 -820.346918 23.436555 BFGS: 260 07:09:17 -820.672066 23.968817 BFGS: 261 07:09:18 -821.005237 24.584952 BFGS: 262 07:09:19 -821.341893 25.245436 BFGS: 263 07:09:20 -821.687867 25.917367 BFGS: 264 07:09:21 -822.039229 26.612333 BFGS: 265 07:09:21 -822.401959 27.296714 BFGS: 266 07:09:22 -822.771800 27.989596 BFGS: 267 07:09:23 -823.153814 28.662149 BFGS: 268 07:09:23 -823.543310 29.336774 BFGS: 269 07:09:23 -823.943922 29.993154 BFGS: 270 07:09:24 -824.352858 30.637686 BFGS: 271 07:09:25 -824.770513 31.273389 BFGS: 272 07:09:25 -825.194408 31.897922 BFGS: 273 07:09:26 -825.624278 32.503956 BFGS: 274 07:09:27 -826.055494 33.086291 BFGS: 275 07:09:28 -826.491704 33.666433 BFGS: 276 07:09:28 -826.932681 34.234503 BFGS: 277 07:09:29 -827.382829 34.796381 BFGS: 278 07:09:29 -827.840217 35.353018 BFGS: 279 07:09:29 -828.308104 35.904792 BFGS: 280 07:09:30 -828.784786 36.452226 BFGS: 281 07:09:30 -829.273151 36.995341 BFGS: 282 07:09:31 -829.770454 37.528683 BFGS: 283 07:09:32 -830.282024 38.061123 BFGS: 284 07:09:32 -830.801732 38.577361 BFGS: 285 07:09:33 -831.339379 39.100677 BFGS: 286 07:09:34 -831.883493 39.603448 BFGS: 287 07:09:35 -832.453635 40.124105 BFGS: 288 07:09:36 -833.031460 40.652643 BFGS: 289 07:09:36 -833.613094 41.107473 BFGS: 290 07:09:37 -834.211099 41.634292 BFGS: 291 07:09:38 -834.821842 42.068044 BFGS: 292 07:09:38 -835.445712 42.593641 BFGS: 293 07:09:39 -836.085772 42.977782 BFGS: 294 07:09:39 -836.739633 43.638916 BFGS: 295 07:09:40 -837.378508 45.095450 BFGS: 296 07:09:41 -838.086378 45.454726 BFGS: 297 07:09:42 -838.797079 45.910293 BFGS: 298 07:09:43 -839.530985 46.336682 BFGS: 299 07:09:44 -840.275628 46.718921 BFGS: 300 07:09:44 -841.045822 47.158115 BFGS: 301 07:09:45 -841.824493 47.429490 BFGS: 302 07:09:46 -842.581397 47.481299 BFGS: 303 07:09:47 -843.430865 47.962895 BFGS: 304 07:09:47 -844.273442 48.329299 BFGS: 305 07:09:48 -845.124161 48.630825 BFGS: 306 07:09:49 -845.986802 48.875452 BFGS: 307 07:09:50 -846.858869 49.063196 BFGS: 308 07:09:51 -847.736216 49.195869 BFGS: 309 07:09:51 -848.615980 49.273365 BFGS: 310 07:09:52 -849.497347 49.299256 BFGS: 311 07:09:52 -850.381487 49.274992 BFGS: 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-876.017044 51.901548 BFGS: 337 07:10:12 -877.254207 51.944526 BFGS: 338 07:10:12 -878.438474 51.933019 BFGS: 339 07:10:13 -879.558261 51.881011 BFGS: 340 07:10:14 -880.612345 51.788426 BFGS: 341 07:10:14 -881.596109 51.687635 BFGS: 342 07:10:15 -882.527859 51.578610 BFGS: 343 07:10:15 -883.474709 51.510972 BFGS: 344 07:10:16 -884.431930 51.462358 BFGS: 345 07:10:17 -885.432868 51.420638 BFGS: 346 07:10:17 -886.463680 51.375343 BFGS: 347 07:10:18 -887.533910 51.305880 BFGS: 348 07:10:18 -888.633123 51.218964 BFGS: 349 07:10:19 -889.768982 51.095848 BFGS: 350 07:10:19 -890.932211 50.947092 BFGS: 351 07:10:20 -892.127941 50.757342 BFGS: 352 07:10:21 -893.349658 50.533492 BFGS: 353 07:10:21 -894.600358 50.267025 BFGS: 354 07:10:22 -895.877015 49.963833 BFGS: 355 07:10:22 -897.183184 49.612225 BFGS: 356 07:10:23 -898.516700 49.224853 BFGS: 357 07:10:23 -899.880641 48.790043 BFGS: 358 07:10:24 -901.273570 48.319712 BFGS: 359 07:10:25 -902.696392 47.796866 BFGS: 360 07:10:26 -904.148837 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-2050.359713 20.680081 BFGS: 1887 07:32:07 -2050.708899 21.412301 BFGS: 1888 07:32:09 -2051.042535 22.205067 BFGS: 1889 07:32:11 -2051.361218 22.866752 BFGS: 1890 07:32:12 -2051.664866 23.643742 BFGS: 1891 07:32:13 -2051.956244 24.257046 BFGS: 1892 07:32:15 -2052.239380 24.909948 BFGS: 1893 07:32:16 -2052.518609 25.462926 BFGS: 1894 07:32:17 -2052.799892 25.958672 BFGS: 1895 07:32:18 -2053.085938 26.384949 BFGS: 1896 07:32:20 -2053.383353 26.698278 BFGS: 1897 07:32:21 -2053.694850 26.920366 BFGS: 1898 07:32:22 -2054.024180 27.011395 BFGS: 1899 07:32:23 -2054.371584 27.000226 BFGS: 1900 07:32:24 -2054.739758 26.845213 BFGS: 1901 07:32:25 -2055.130485 26.599394 BFGS: 1902 07:32:26 -2055.540442 26.204355 BFGS: 1903 07:32:28 -2055.976383 25.745865 BFGS: 1904 07:32:29 -2056.426728 25.176216 BFGS: 1905 07:32:30 -2056.907238 24.579836 BFGS: 1906 07:32:31 -2057.402840 23.925072 BFGS: 1907 07:32:32 -2057.926909 23.266237 BFGS: 1908 07:32:33 -2058.468603 22.632584 BFGS: 1909 07:32:34 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-2156.098462 11.397025 BFGS: 1979 07:33:53 -2156.560800 10.154241 BFGS: 1980 07:33:54 -2156.847979 8.826644 BFGS: 1981 07:33:55 -2157.042070 7.243659 BFGS: 1982 07:33:56 -2157.207797 5.334658 BFGS: 1983 07:33:58 -2157.348184 4.081012 BFGS: 1984 07:33:59 -2157.475125 3.038810 BFGS: 1985 07:34:00 -2157.611428 3.122440 BFGS: 1986 07:34:01 -2157.705032 2.968753 BFGS: 1987 07:34:02 -2157.746951 2.890998 BFGS: 1988 07:34:03 -2157.773518 2.971125 BFGS: 1989 07:34:05 -2157.794280 3.107584 BFGS: 1990 07:34:05 -2157.808097 3.247380 BFGS: 1991 07:34:07 -2157.817441 3.274937 BFGS: 1992 07:34:08 -2157.823316 3.275663 BFGS: 1993 07:34:10 -2157.827363 3.230015 BFGS: 1994 07:34:11 -2157.830417 3.214567 BFGS: 1995 07:34:12 -2157.833299 3.211682 BFGS: 1996 07:34:14 -2157.836284 3.227468 BFGS: 1997 07:34:15 -2157.839992 3.219029 BFGS: 1998 07:34:16 -2157.844808 3.144207 BFGS: 1999 07:34:18 -2157.851308 2.915604 BFGS: 2000 07:34:19 -2157.859964 2.487620 BFGS: 2001 07:34:20 -2157.871442 2.141442 BFGS: 2002 07:34:21 -2157.885808 2.006184 BFGS: 2003 07:34:23 -2157.901502 1.869723 BFGS: 2004 07:34:24 -2157.915656 1.862373 BFGS: 2005 07:34:25 -2157.927400 1.869128 BFGS: 2006 07:34:26 -2157.937298 1.845129 BFGS: 2007 07:34:27 -2157.945434 1.901594 BFGS: 2008 07:34:28 -2157.950489 2.001947 BFGS: 2009 07:34:29 -2157.952664 2.018673 BFGS: 2010 07:34:31 -2157.953734 2.006881 BFGS: 2011 07:34:32 -2157.954786 1.982016 BFGS: 2012 07:34:34 -2157.956219 2.067097 BFGS: 2013 07:34:35 -2157.958926 2.118246 BFGS: 2014 07:34:36 -2157.964733 2.102443 BFGS: 2015 07:34:37 -2157.977511 2.339840 BFGS: 2016 07:34:38 -2158.008567 2.930860 BFGS: 2017 07:34:40 -2158.086141 3.778610 BFGS: 2018 07:34:41 -2158.275941 5.531300 BFGS: 2019 07:34:43 -2158.439316 6.867317 BFGS: 2020 07:34:44 -2158.678796 8.031317 BFGS: 2021 07:34:45 -2159.092553 6.673076 BFGS: 2022 07:34:46 -2159.320257 2.740534 BFGS: 2023 07:34:47 -2159.428402 2.123640 BFGS: 2024 07:34:48 -2159.484162 1.145858 BFGS: 2025 07:34:49 -2159.502138 1.025304 BFGS: 2026 07:34:50 -2159.507054 0.993182 BFGS: 2027 07:34:51 -2159.509006 0.979332 BFGS: 2028 07:34:52 -2159.509489 0.953124 BFGS: 2029 07:34:53 -2159.509741 0.949820 BFGS: 2030 07:34:54 -2159.509866 0.953263 BFGS: 2031 07:34:55 -2159.509973 0.969235 BFGS: 2032 07:34:56 -2159.510032 0.978435 BFGS: 2033 07:34:57 -2159.510071 0.983253 BFGS: 2034 07:34:58 -2159.510090 0.980404 BFGS: 2035 07:35:00 -2159.510101 0.973731 BFGS: 2036 07:35:00 -2159.510106 0.967980 BFGS: 2037 07:35:01 -2159.510109 0.960829 BFGS: 2038 07:35:02 -2159.510110 0.958883 BFGS: 2039 07:35:03 -2159.510111 0.956938 BFGS: 2040 07:35:04 -2159.510111 0.957571 BFGS: 2041 07:35:05 -2159.510111 0.958688 BFGS: 2042 07:35:06 -2159.510111 0.958998 BFGS: 2043 07:35:07 -2159.510111 0.959484 BFGS: 2044 07:35:08 -2159.510111 0.959533 BFGS: 2045 07:35:09 -2159.510111 0.959541 BFGS: 2046 07:35:11 -2159.510111 0.959531 BFGS: 2047 07:35:12 -2159.510112 0.959472 BFGS: 2048 07:35:13 -2159.510112 0.959453 BFGS: 2049 07:35:14 -2159.510113 0.959446 BFGS: 2050 07:35:15 -2159.510115 0.959596 BFGS: 2051 07:35:16 -2159.510121 0.959933 BFGS: 2052 07:35:17 -2159.510137 0.960771 BFGS: 2053 07:35:18 -2159.510179 0.962308 BFGS: 2054 07:35:19 -2159.510287 0.965284 BFGS: 2055 07:35:20 -2159.510569 0.970345 BFGS: 2056 07:35:21 -2159.511305 0.979111 BFGS: 2057 07:35:22 -2159.513219 0.992952 BFGS: 2058 07:35:23 -2159.518149 1.115883 BFGS: 2059 07:35:24 -2159.530551 1.497689 BFGS: 2060 07:35:25 -2159.559975 1.983237 BFGS: 2061 07:35:26 -2159.613342 2.322892 BFGS: 2062 07:35:27 -2159.679782 2.306480 BFGS: 2063 07:35:28 -2159.753705 1.864536 BFGS: 2064 07:35:29 -2159.801310 0.691264 BFGS: 2065 07:35:30 -2159.806905 0.170993 BFGS: 2066 07:35:31 -2159.807699 0.027621 BFGS: 2067 07:35:32 -2159.807713 0.011472 BFGS: 2068 07:35:33 -2159.807713 0.004316 BFGS: 2069 07:35:34 -2159.807713 0.001451 BFGS: 2070 07:35:35 -2159.807713 0.000224 BFGS: 2071 07:35:36 -2159.807713 0.000063 BFGS: 2072 07:35:37 -2159.807713 0.000022 BFGS: 2073 07:35:38 -2159.807713 0.000009 BFGS: 2074 07:35:39 -2159.807713 0.000002 BFGS: 2075 07:35:40 -2159.807713 0.000001 BFGS: 2076 07:35:41 -2159.807713 0.000000 BFGS: 2077 07:35:42 -2159.807713 0.000000 BFGS: 2078 07:35:43 -2159.807713 0.000000 BFGS: 2079 07:35:44 -2159.807713 0.000000 BFGS: 2080 07:35:45 -2159.807713 0.000000 Minimization converged after 2080 steps. Maximum force component: 7.967072926514869e-09 eV/Angstrom Maximum stress component: 1.120313079070251e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.80800264 0.58264843 0.31499909] [0.19199736 0.08264843 0.18500091] [0.19199736 0.41735157 0.68500091] [0.80800264 0.91735157 0.81499909] [0.42712206 0.74634876 0.85363359] [0.57287794 0.24634876 0.64636641] [0.57287794 0.25365124 0.14636641] [0.42712206 0.75365124 0.35363359] [0.41866836 0.41546889 0.86199766] [0.58133164 0.91546889 0.63800234] [0.58133164 0.58453111 0.13800234] [0.41866836 0.08453111 0.36199766] [0.55446108 0.59445908 0.67835884] [0.44553892 0.09445908 0.82164116] [0.44553892 0.40554092 0.32164116] [0.55446108 0.90554092 0.17835884] [0.24382516 0.74544399 0.38415185] [0.75617484 0.24544399 0.11584815] [0.75617484 0.25455601 0.61584815] [0.24382516 0.75455601 0.88415185] [0.85668996 0.41759812 0.09156369] [0.14331004 0.91759812 0.40843631] [0.14331004 0.58240188 0.90843631] [0.85668996 0.08240188 0.59156369] [0.12886225 0.58342868 0.42294842] [0.87113775 0.08342868 0.07705158] [0.87113775 0.41657132 0.57705158] [0.12886225 0.91657132 0.92294842] [0.13669835 0.24737304 0.9122129 ] [0.86330165 0.74737304 0.5877871 ] [0.86330165 0.75262696 0.0877871 ] [0.13669835 0.25262696 0.4122129 ] [0.37727638 0.91889361 0.78991035] [0.62272362 0.41889361 0.71008965] [0.62272362 0.08110639 0.21008965] [0.37727638 0.58110639 0.28991035] [0.36801589 0.24975877 0.79913639] [0.63198411 0.74975877 0.70086361] [0.63198411 0.75024123 0.20086361] [0.36801589 0.25024123 0.29913639] [0.37562866 0.58280839 0.79016841] [0.62437134 0.08280839 0.70983159] [0.62437134 0.41719161 0.20983159] [0.37562866 0.91719161 0.29016841]] cellpar = Cell([[4.92779227825173, 2.5217607355414615e-16, 6.25006970390108], [-1.7107616205604736e-17, 4.037370313727957, -9.054855689581458e-17], [1.8013034743212846, -1.0121480138590215e-16, 4.461744797739036]]) forces = [[-6.71532417e-09 -3.82478201e-09 -2.48006692e-09] [ 6.71532417e-09 -3.82478201e-09 2.48006692e-09] [ 6.71532417e-09 3.82478201e-09 2.48006692e-09] [-6.71532417e-09 3.82478201e-09 -2.48006692e-09] [ 1.19663322e-09 -1.73653277e-09 -1.67717989e-09] [-1.19663322e-09 -1.73653277e-09 1.67717989e-09] [-1.19663322e-09 1.73653277e-09 1.67717989e-09] [ 1.19663322e-09 1.73653277e-09 -1.67717989e-09] [-1.92471694e-09 1.73445924e-09 -5.34750341e-09] [ 1.92471694e-09 1.73445924e-09 5.34750341e-09] [ 1.92471694e-09 -1.73445924e-09 5.34750341e-09] [-1.92471694e-09 -1.73445924e-09 -5.34750341e-09] [ 4.64398752e-09 -8.30391349e-10 1.77270466e-09] [-4.64398752e-09 -8.30391349e-10 -1.77270466e-09] [-4.64398752e-09 8.30391349e-10 -1.77270466e-09] [ 4.64398752e-09 8.30391349e-10 1.77270466e-09] [ 2.78700050e-09 -1.66474505e-09 -1.11904374e-09] [-2.78700050e-09 -1.66474505e-09 1.11904374e-09] [-2.78700050e-09 1.66474505e-09 1.11904374e-09] [ 2.78700050e-09 1.66474505e-09 -1.11904374e-09] [-1.54328047e-09 4.97044854e-09 -4.39310917e-11] [ 1.54328047e-09 4.97044854e-09 4.39310917e-11] [ 1.54328047e-09 -4.97044854e-09 4.39310917e-11] [-1.54328047e-09 -4.97044854e-09 -4.39310917e-11] [ 2.64792179e-09 5.35876770e-10 7.72633527e-10] [-2.64792179e-09 5.35876770e-10 -7.72633527e-10] [-2.64792179e-09 -5.35876770e-10 -7.72633527e-10] [ 2.64792179e-09 -5.35876770e-10 7.72633527e-10] [ 1.72379278e-09 2.16751404e-09 -1.23816497e-09] [-1.72379278e-09 2.16751404e-09 1.23816497e-09] [-1.72379278e-09 -2.16751404e-09 1.23816497e-09] [ 1.72379278e-09 -2.16751404e-09 -1.23816497e-09] [-3.72310240e-09 3.13547456e-09 -7.96707293e-09] [ 3.72310240e-09 3.13547456e-09 7.96707293e-09] [ 3.72310240e-09 -3.13547456e-09 7.96707293e-09] [-3.72310240e-09 -3.13547456e-09 -7.96707293e-09] [ 2.65890094e-09 2.39025751e-10 -4.08776828e-09] [-2.65890094e-09 2.39025751e-10 4.08776828e-09] [-2.65890094e-09 -2.39025751e-10 4.08776828e-09] [ 2.65890094e-09 -2.39025751e-10 -4.08776828e-09] [-3.50889062e-09 3.22651423e-10 2.61718324e-09] [ 3.50889062e-09 3.22651423e-10 -2.61718324e-09] [ 3.50889062e-09 -3.22651423e-10 -2.61718324e-09] [-3.50889062e-09 -3.22651423e-10 2.61718324e-09]] stress = [-1.75079879e-10 -8.35888237e-10 -1.12031308e-09 -1.02760712e-26 -6.97059831e-10 -1.26362039e-27] energy per atom = -49.08653894276103 =============================================== ==== 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 07:35:54 -245.580254 79.330374 BFGS: 1 07:35:55 -267.487305 36.701301 BFGS: 2 07:35:56 -273.441965 24.017795 BFGS: 3 07:35:57 -270.721073 30.272692 BFGS: 4 07:35:58 -269.622250 33.692546 BFGS: 5 07:35:59 -275.167425 21.700462 BFGS: 6 07:36:00 -273.579220 34.020932 BFGS: 7 07:36:01 -273.379853 36.375084 BFGS: 8 07:36:03 -272.316365 44.430270 BFGS: 9 07:36:04 -271.748972 57.883673 BFGS: 10 07:36:05 -276.507786 21.820178 BFGS: 11 07:36:06 -277.982041 18.118070 BFGS: 12 07:36:07 -281.738799 6.562936 BFGS: 13 07:36:07 -282.272359 19.807421 BFGS: 14 07:36:08 -284.361949 17.968783 BFGS: 15 07:36:09 -286.515683 22.616495 BFGS: 16 07:36:09 -290.628432 18.538324 BFGS: 17 07:36:10 -295.725389 14.182774 BFGS: 18 07:36:11 -300.801761 13.846334 BFGS: 19 07:36:12 -305.234935 11.123818 BFGS: 20 07:36:13 -307.149294 24.001489 BFGS: 21 07:36:13 -309.814522 18.404560 BFGS: 22 07:36:13 -312.637690 10.011422 BFGS: 23 07:36:14 -315.315405 15.219582 BFGS: 24 07:36:15 -317.249732 21.803092 BFGS: 25 07:36:16 -323.299681 15.267547 BFGS: 26 07:36:17 -329.104983 18.605011 BFGS: 27 07:36:18 -334.214638 20.012302 BFGS: 28 07:36:20 -341.659190 19.652261 BFGS: 29 07:36:21 -346.805952 11.771023 BFGS: 30 07:36:21 -351.374284 13.009413 BFGS: 31 07:36:23 -354.944298 20.849815 BFGS: 32 07:36:24 -358.412320 29.622476 BFGS: 33 07:36:25 -361.868497 39.788260 BFGS: 34 07:36:26 -365.338062 50.632340 BFGS: 35 07:36:27 -368.908716 61.787919 BFGS: 36 07:36:28 -372.654377 71.373997 BFGS: 37 07:36:29 -376.409336 77.543878 BFGS: 38 07:36:30 -379.912918 78.747816 BFGS: 39 07:36:30 -383.360768 76.361986 BFGS: 40 07:36:31 -386.823478 71.359121 BFGS: 41 07:36:31 -390.358058 64.714496 BFGS: 42 07:36:32 -393.886415 56.144907 BFGS: 43 07:36:33 -397.396822 46.497831 BFGS: 44 07:36:33 -400.841967 36.710155 BFGS: 45 07:36:34 -404.305444 31.057099 BFGS: 46 07:36:35 -407.729024 43.104037 BFGS: 47 07:36:36 -411.178771 58.485543 BFGS: 48 07:36:36 -414.465606 75.157977 BFGS: 49 07:36:37 -417.370954 92.088394 BFGS: 50 07:36:37 -420.146707 104.645036 BFGS: 51 07:36:38 -422.793848 113.853787 BFGS: 52 07:36:38 -425.461485 116.698310 BFGS: 53 07:36:39 -428.530733 118.090717 BFGS: 54 07:36:40 -431.963841 116.492417 BFGS: 55 07:36:40 -435.293061 113.445775 BFGS: 56 07:36:41 -438.469499 106.908280 BFGS: 57 07:36:41 -441.431230 103.604765 BFGS: 58 07:36:41 -444.630666 97.476595 BFGS: 59 07:36:42 -447.803745 91.740203 BFGS: 60 07:36:42 -451.052713 82.729632 BFGS: 61 07:36:43 -454.232022 73.800853 BFGS: 62 07:36:44 -457.511324 68.988052 BFGS: 63 07:36:44 -460.799725 64.007008 BFGS: 64 07:36:45 -464.197912 59.525855 BFGS: 65 07:36:46 -467.561509 57.564105 BFGS: 66 07:36:46 -471.065542 57.653708 BFGS: 67 07:36:47 -474.389644 57.020634 BFGS: 68 07:36:47 -477.833479 56.041434 BFGS: 69 07:36:48 -481.239343 54.422989 BFGS: 70 07:36:49 -484.671785 51.951086 BFGS: 71 07:36:49 -488.098335 48.327927 BFGS: 72 07:36:50 -491.527123 43.802379 BFGS: 73 07:36:50 -494.951579 45.314526 BFGS: 74 07:36:51 -498.373692 49.765953 BFGS: 75 07:36:51 -501.786863 53.692852 BFGS: 76 07:36:52 -505.182738 56.516103 BFGS: 77 07:36:52 -508.565600 59.203531 BFGS: 78 07:36:53 -511.919121 59.876210 BFGS: 79 07:36:53 -515.239694 61.048800 BFGS: 80 07:36:54 -518.524637 60.929126 BFGS: 81 07:36:55 -521.797484 58.551821 BFGS: 82 07:36:55 -525.120103 61.617011 BFGS: 83 07:36:56 -528.417862 73.231105 BFGS: 84 07:36:56 -531.725190 75.835673 BFGS: 85 07:36:57 -535.018375 81.352641 BFGS: 86 07:36:57 -538.398178 83.941317 BFGS: 87 07:36:58 -542.026069 82.733014 BFGS: 88 07:36:59 -545.713972 83.166408 BFGS: 89 07:36:59 -549.720354 77.114886 BFGS: 90 07:37:00 -553.811361 71.604031 BFGS: 91 07:37:01 -557.790663 65.191528 BFGS: 92 07:37:02 -561.643240 59.302146 BFGS: 93 07:37:03 -565.122782 54.475381 BFGS: 94 07:37:04 -568.437872 49.960527 BFGS: 95 07:37:05 -571.466993 47.219134 BFGS: 96 07:37:06 -574.440766 47.707291 BFGS: 97 07:37:07 -577.272443 47.640794 BFGS: 98 07:37:08 -580.047423 47.461903 BFGS: 99 07:37:09 -582.690406 47.185359 BFGS: 100 07:37:10 -585.253041 46.546054 BFGS: 101 07:37:11 -587.709792 47.772303 BFGS: 102 07:37:11 -590.164136 44.819405 BFGS: 103 07:37:12 -592.692099 46.755246 BFGS: 104 07:37:13 -595.418858 45.138133 BFGS: 105 07:37:13 -598.271093 45.163973 BFGS: 106 07:37:13 -601.233749 42.594206 BFGS: 107 07:37:14 -604.157146 43.746214 BFGS: 108 07:37:15 -607.093598 44.873030 BFGS: 109 07:37:16 -609.867618 45.395766 BFGS: 110 07:37:17 -612.598849 45.894633 BFGS: 111 07:37:18 -615.006778 48.297730 BFGS: 112 07:37:18 -617.361893 49.704070 BFGS: 113 07:37:19 -619.494363 50.647543 BFGS: 114 07:37:20 -621.576410 50.720497 BFGS: 115 07:37:21 -623.577471 51.383772 BFGS: 116 07:37:21 -625.561788 50.935411 BFGS: 117 07:37:22 -627.526234 51.483989 BFGS: 118 07:37:23 -629.482738 51.225912 BFGS: 119 07:37:24 -631.441141 51.171971 BFGS: 120 07:37:24 -633.394667 51.018134 BFGS: 121 07:37:25 -635.353445 50.753322 BFGS: 122 07:37:26 -637.310581 50.481713 BFGS: 123 07:37:27 -639.270296 50.413460 BFGS: 124 07:37:27 -641.228059 51.170317 BFGS: 125 07:37:28 -643.186809 52.011794 BFGS: 126 07:37:29 -645.143934 52.781736 BFGS: 127 07:37:30 -647.098691 53.665990 BFGS: 128 07:37:30 -649.053581 54.462774 BFGS: 129 07:37:31 -651.008709 55.385444 BFGS: 130 07:37:32 -652.961893 56.287927 BFGS: 131 07:37:32 -654.915928 57.232081 BFGS: 132 07:37:33 -656.879158 58.095514 BFGS: 133 07:37:34 -658.868292 59.004673 BFGS: 134 07:37:35 -660.909800 59.795645 BFGS: 135 07:37:36 -663.064890 60.663252 BFGS: 136 07:37:37 -665.401267 61.430777 BFGS: 137 07:37:38 -668.130918 62.193675 BFGS: 138 07:37:39 -671.445460 63.420750 BFGS: 139 07:37:40 -675.003674 62.529834 BFGS: 140 07:37:41 -678.286940 62.347925 BFGS: 141 07:37:42 -680.555708 60.372327 BFGS: 142 07:37:43 -682.614479 58.417009 BFGS: 143 07:37:44 -684.682307 57.773953 BFGS: 144 07:37:45 -686.806004 56.620640 BFGS: 145 07:37:45 -688.987829 56.187652 BFGS: 146 07:37:46 -691.211623 55.259655 BFGS: 147 07:37:46 -693.460665 54.687670 BFGS: 148 07:37:47 -695.712675 53.800465 BFGS: 149 07:37:48 -697.956376 53.024011 BFGS: 150 07:37:49 -700.174364 52.064225 BFGS: 151 07:37:50 -702.355801 51.161401 BFGS: 152 07:37:51 -704.485641 50.143002 BFGS: 153 07:37:52 -706.554690 49.201104 BFGS: 154 07:37:53 -708.550156 48.184925 BFGS: 155 07:37:53 -710.471399 47.265324 BFGS: 156 07:37:54 -712.316790 46.294159 BFGS: 157 07:37:55 -714.094821 45.440781 BFGS: 158 07:37:55 -715.809450 44.514954 BFGS: 159 07:37:56 -717.473954 43.736590 BFGS: 160 07:37:56 -719.096498 42.863015 BFGS: 161 07:37:57 -720.692158 42.189543 BFGS: 162 07:37:58 -722.266326 41.325374 BFGS: 163 07:37:59 -723.834691 40.796213 BFGS: 164 07:37:59 -725.396131 39.883332 BFGS: 165 07:38:00 -726.968942 39.537425 BFGS: 166 07:38:01 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09:37:52 -2140.661323 3.626236 BFGS: 9818 09:37:53 -2140.661323 3.626236 BFGS: 9819 09:37:54 -2140.661323 3.626236 BFGS: 9820 09:37:54 -2140.661323 3.626236 BFGS: 9821 09:37:55 -2140.661323 3.626236 BFGS: 9822 09:37:55 -2140.661323 3.626236 BFGS: 9823 09:37:56 -2140.661323 3.626236 BFGS: 9824 09:37:56 -2140.661323 3.626236 BFGS: 9825 09:37:56 -2140.661323 3.626236 BFGS: 9826 09:37:57 -2140.661323 3.626236 BFGS: 9827 09:37:57 -2140.661323 3.626236 BFGS: 9828 09:37:58 -2140.661323 3.626236 BFGS: 9829 09:37:58 -2140.661323 3.626236 BFGS: 9830 09:37:59 -2140.661323 3.626236 BFGS: 9831 09:37:59 -2140.661323 3.626236 BFGS: 9832 09:38:00 -2140.661323 3.626236 BFGS: 9833 09:38:00 -2140.661323 3.626236 BFGS: 9834 09:38:01 -2140.661323 3.626236 BFGS: 9835 09:38:01 -2140.661323 3.626236 BFGS: 9836 09:38:02 -2140.661323 3.626236 BFGS: 9837 09:38:02 -2140.661323 3.626236 BFGS: 9838 09:38:03 -2140.661323 3.626236 BFGS: 9839 09:38:03 -2140.661323 3.626236 BFGS: 9840 09:38:04 -2140.661323 3.626236 BFGS: 9841 09:38:04 -2140.661323 3.626236 BFGS: 9842 09:38:04 -2140.661323 3.626236 BFGS: 9843 09:38:05 -2140.661323 3.626236 BFGS: 9844 09:38:05 -2140.661323 3.626236 BFGS: 9845 09:38:06 -2140.661323 3.626236 BFGS: 9846 09:38:06 -2140.661323 3.626236 BFGS: 9847 09:38:07 -2140.661323 3.626236 BFGS: 9848 09:38:07 -2140.661323 3.626236 BFGS: 9849 09:38:08 -2140.661323 3.626236 BFGS: 9850 09:38:08 -2140.661323 3.626236 BFGS: 9851 09:38:08 -2140.661323 3.626236 BFGS: 9852 09:38:09 -2140.661323 3.626236 BFGS: 9853 09:38:09 -2140.661323 3.626236 BFGS: 9854 09:38:10 -2140.661323 3.626236 BFGS: 9855 09:38:10 -2140.661323 3.626236 BFGS: 9856 09:38:10 -2140.661323 3.626236 BFGS: 9857 09:38:10 -2140.661323 3.626236 BFGS: 9858 09:38:11 -2140.661323 3.626236 BFGS: 9859 09:38:11 -2140.661323 3.626236 BFGS: 9860 09:38:11 -2140.661323 3.626236 BFGS: 9861 09:38:12 -2140.661323 3.626236 BFGS: 9862 09:38:12 -2140.661323 3.626236 BFGS: 9863 09:38:12 -2140.661323 3.626236 BFGS: 9864 09:38:13 -2140.661323 3.626236 BFGS: 9865 09:38:13 -2140.661323 3.626236 BFGS: 9866 09:38:13 -2140.661323 3.626236 BFGS: 9867 09:38:14 -2140.661323 3.626236 BFGS: 9868 09:38:14 -2140.661323 3.626236 BFGS: 9869 09:38:15 -2140.661323 3.626236 BFGS: 9870 09:38:15 -2140.661323 3.626236 BFGS: 9871 09:38:15 -2140.661323 3.626236 BFGS: 9872 09:38:16 -2140.661323 3.626236 BFGS: 9873 09:38:16 -2140.661323 3.626236 BFGS: 9874 09:38:16 -2140.661323 3.626236 BFGS: 9875 09:38:16 -2140.661323 3.626236 BFGS: 9876 09:38:17 -2140.661323 3.626236 BFGS: 9877 09:38:17 -2140.661323 3.626236 BFGS: 9878 09:38:17 -2140.661323 3.626236 BFGS: 9879 09:38:17 -2140.661323 3.626236 BFGS: 9880 09:38:18 -2140.661323 3.626236 BFGS: 9881 09:38:18 -2140.661323 3.626236 BFGS: 9882 09:38:19 -2140.661323 3.626236 BFGS: 9883 09:38:19 -2140.661323 3.626236 BFGS: 9884 09:38:20 -2140.661323 3.626236 BFGS: 9885 09:38:20 -2140.661323 3.626236 BFGS: 9886 09:38:21 -2140.661323 3.626236 BFGS: 9887 09:38:21 -2140.661323 3.626236 BFGS: 9888 09:38:22 -2140.661323 3.626236 BFGS: 9889 09:38:22 -2140.661323 3.626236 BFGS: 9890 09:38:22 -2140.661323 3.626236 BFGS: 9891 09:38:23 -2140.661323 3.626236 BFGS: 9892 09:38:23 -2140.661323 3.626236 BFGS: 9893 09:38:23 -2140.661323 3.626236 BFGS: 9894 09:38:24 -2140.661323 3.626236 BFGS: 9895 09:38:24 -2140.661323 3.626236 BFGS: 9896 09:38:25 -2140.661323 3.626236 BFGS: 9897 09:38:25 -2140.661323 3.626236 BFGS: 9898 09:38:25 -2140.661323 3.626236 BFGS: 9899 09:38:26 -2140.661323 3.626236 BFGS: 9900 09:38:26 -2140.661323 3.626236 BFGS: 9901 09:38:27 -2140.661323 3.626236 BFGS: 9902 09:38:27 -2140.661323 3.626236 BFGS: 9903 09:38:28 -2140.661323 3.626236 BFGS: 9904 09:38:28 -2140.661323 3.626236 BFGS: 9905 09:38:29 -2140.661323 3.626236 BFGS: 9906 09:38:29 -2140.661323 3.626236 BFGS: 9907 09:38:30 -2140.661323 3.626236 BFGS: 9908 09:38:30 -2140.661323 3.626236 BFGS: 9909 09:38:31 -2140.661323 3.626236 BFGS: 9910 09:38:31 -2140.661323 3.626236 BFGS: 9911 09:38:32 -2140.661323 3.626236 BFGS: 9912 09:38:32 -2140.661323 3.626236 BFGS: 9913 09:38:33 -2140.661323 3.626236 BFGS: 9914 09:38:33 -2140.661323 3.626236 BFGS: 9915 09:38:33 -2140.661323 3.626236 BFGS: 9916 09:38:34 -2140.661323 3.626236 BFGS: 9917 09:38:35 -2140.661323 3.626236 BFGS: 9918 09:38:35 -2140.661323 3.626236 BFGS: 9919 09:38:36 -2140.661323 3.626236 BFGS: 9920 09:38:36 -2140.661323 3.626236 BFGS: 9921 09:38:37 -2140.661323 3.626236 BFGS: 9922 09:38:37 -2140.661323 3.626236 BFGS: 9923 09:38:38 -2140.661323 3.626236 BFGS: 9924 09:38:38 -2140.661323 3.626236 BFGS: 9925 09:38:39 -2140.661323 3.626236 BFGS: 9926 09:38:39 -2140.661323 3.626236 BFGS: 9927 09:38:40 -2140.661323 3.626236 BFGS: 9928 09:38:40 -2140.661323 3.626236 BFGS: 9929 09:38:41 -2140.661323 3.626236 BFGS: 9930 09:38:41 -2140.661323 3.626236 BFGS: 9931 09:38:41 -2140.661323 3.626236 BFGS: 9932 09:38:42 -2140.661323 3.626236 BFGS: 9933 09:38:42 -2140.661323 3.626236 BFGS: 9934 09:38:43 -2140.661323 3.626236 BFGS: 9935 09:38:43 -2140.661323 3.626236 BFGS: 9936 09:38:44 -2140.661323 3.626236 BFGS: 9937 09:38:44 -2140.661323 3.626237 BFGS: 9938 09:38:44 -2140.661323 3.626237 BFGS: 9939 09:38:45 -2140.661323 3.626237 BFGS: 9940 09:38:45 -2140.661323 3.626237 BFGS: 9941 09:38:45 -2140.661323 3.626237 BFGS: 9942 09:38:46 -2140.661323 3.626237 BFGS: 9943 09:38:46 -2140.661323 3.626237 BFGS: 9944 09:38:47 -2140.661323 3.626237 BFGS: 9945 09:38:47 -2140.661323 3.626237 BFGS: 9946 09:38:47 -2140.661323 3.626237 BFGS: 9947 09:38:48 -2140.661323 3.626237 BFGS: 9948 09:38:48 -2140.661323 3.626237 BFGS: 9949 09:38:49 -2140.661323 3.626237 BFGS: 9950 09:38:49 -2140.661323 3.626237 BFGS: 9951 09:38:50 -2140.661323 3.626237 BFGS: 9952 09:38:50 -2140.661323 3.626237 BFGS: 9953 09:38:51 -2140.661323 3.626237 BFGS: 9954 09:38:51 -2140.661323 3.626237 BFGS: 9955 09:38:52 -2140.661323 3.626237 BFGS: 9956 09:38:52 -2140.661323 3.626237 BFGS: 9957 09:38:53 -2140.661323 3.626237 BFGS: 9958 09:38:54 -2140.661323 3.626237 BFGS: 9959 09:38:54 -2140.661323 3.626237 BFGS: 9960 09:38:55 -2140.661323 3.626237 BFGS: 9961 09:38:55 -2140.661323 3.626237 BFGS: 9962 09:38:56 -2140.661323 3.626237 BFGS: 9963 09:38:56 -2140.661323 3.626237 BFGS: 9964 09:38:57 -2140.661323 3.626237 BFGS: 9965 09:38:57 -2140.661323 3.626237 BFGS: 9966 09:38:58 -2140.661323 3.626237 BFGS: 9967 09:38:59 -2140.661323 3.626237 BFGS: 9968 09:38:59 -2140.661323 3.626237 BFGS: 9969 09:39:00 -2140.661323 3.626237 BFGS: 9970 09:39:00 -2140.661323 3.626237 BFGS: 9971 09:39:01 -2140.661323 3.626237 BFGS: 9972 09:39:01 -2140.661323 3.626237 BFGS: 9973 09:39:02 -2140.661323 3.626237 BFGS: 9974 09:39:02 -2140.661323 3.626237 BFGS: 9975 09:39:03 -2140.661323 3.626237 BFGS: 9976 09:39:04 -2140.661323 3.626237 BFGS: 9977 09:39:04 -2140.661323 3.626237 BFGS: 9978 09:39:04 -2140.661323 3.626237 BFGS: 9979 09:39:05 -2140.661323 3.626237 BFGS: 9980 09:39:05 -2140.661323 3.626237 BFGS: 9981 09:39:06 -2140.661323 3.626237 BFGS: 9982 09:39:06 -2140.661323 3.626237 BFGS: 9983 09:39:06 -2140.661323 3.626237 BFGS: 9984 09:39:07 -2140.661323 3.626237 BFGS: 9985 09:39:07 -2140.661323 3.626237 BFGS: 9986 09:39:08 -2140.661323 3.626237 BFGS: 9987 09:39:08 -2140.661323 3.626237 BFGS: 9988 09:39:08 -2140.661323 3.626237 BFGS: 9989 09:39:09 -2140.661323 3.626237 BFGS: 9990 09:39:09 -2140.661323 3.626237 BFGS: 9991 09:39:10 -2140.661323 3.626237 BFGS: 9992 09:39:10 -2140.661323 3.626237 BFGS: 9993 09:39:11 -2140.661323 3.626237 BFGS: 9994 09:39:11 -2140.661323 3.626237 BFGS: 9995 09:39:12 -2140.661323 3.626237 BFGS: 9996 09:39:12 -2140.661323 3.626237 BFGS: 9997 09:39:13 -2140.661323 3.626237 BFGS: 9998 09:39:13 -2140.661323 3.626237 BFGS: 9999 09:39:14 -2140.661323 3.626237 BFGS: 10000 09:39:14 -2140.661323 3.626237 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.626215316050028 eV/Angstrom Maximum stress component: 3.1566848864960337 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 = [[0.97245248 0.95307742 0.54839156] [0.02754752 0.45307742 0.95160844] [0.02754752 0.04692258 0.45160844] [0.97245248 0.54692258 0.04839156] [0.93664792 0.15783679 0.57387173] [0.06335208 0.65783679 0.92612827] [0.06335208 0.84216321 0.42612827] [0.93664792 0.34216321 0.07387173] [0.81684857 0.16163646 0.49136987] [0.18315143 0.66163646 0.00863013] [0.18315143 0.83836354 0.50863013] [0.81684857 0.33836354 0.99136987] [0.8587193 0.94624853 0.48503243] [0.1412807 0.44624853 0.01496757] [0.1412807 0.05375147 0.51496757] [0.8587193 0.55375147 0.98503243] [0.03331896 0.1766539 0.58932202] [0.96668104 0.6766539 0.91067798] [0.96668104 0.8233461 0.41067798] [0.03331896 0.3233461 0.08932202] [0.05707616 0.05374518 0.91164352] [0.94292384 0.55374518 0.58835648] [0.94292384 0.94625482 0.08835648] [0.05707616 0.44625482 0.41164352] [0.23155558 0.34488962 0.913574 ] [0.76844442 0.84488962 0.586426 ] [0.76844442 0.65511038 0.086426 ] [0.23155558 0.15511038 0.413574 ] [0.17842385 0.6558302 0.27389735] [0.82157615 0.1558302 0.22610265] [0.82157615 0.3441698 0.72610265] [0.17842385 0.8441698 0.77389735] [0.34333805 0.58818263 0.75681112] [0.65666195 0.08818263 0.74318888] [0.65666195 0.41181737 0.24318888] [0.34333805 0.91181737 0.25681112] [0.62205852 0.59907993 0.6345191 ] [0.37794148 0.09907993 0.8654809 ] [0.37794148 0.40092007 0.3654809 ] [0.62205852 0.90092007 0.1345191 ] [0.47298846 0.68634385 0.18648535] [0.52701154 0.18634385 0.31351465] [0.52701154 0.31365615 0.81351465] [0.47298846 0.81365615 0.68648535]] cellpar = Cell([[6.762733961102965, -1.4175278006059692e-16, -0.31861363046938457], [-1.5517985255875268e-16, 2.4895139139311744, -1.0017986682505234e-16], [-2.9179381824815422, -6.47402777452498e-17, 2.7651962321561294]]) forces = [[-1.38032432 2.73565121 1.90836106] [ 1.38032432 2.73565121 -1.90836106] [ 1.38032432 -2.73565121 -1.90836106] [-1.38032432 -2.73565121 1.90836106] [-0.26156967 -1.58399279 -0.18007995] [ 0.26156967 -1.58399279 0.18007995] [ 0.26156967 1.58399279 0.18007995] [-0.26156967 1.58399279 -0.18007995] [-0.8301588 0.06346457 -2.84947693] [ 0.8301588 0.06346457 2.84947693] [ 0.8301588 -0.06346457 2.84947693] [-0.8301588 -0.06346457 -2.84947693] [ 1.87929692 1.58378891 0.27146905] [-1.87929692 1.58378891 -0.27146905] [-1.87929692 -1.58378891 -0.27146905] [ 1.87929692 -1.58378891 0.27146905] [-1.11694644 -1.5152917 6.62621532] [ 1.11694644 -1.5152917 -6.62621532] [ 1.11694644 1.5152917 -6.62621532] [-1.11694644 1.5152917 6.62621532] [-2.17034065 -0.37274016 -0.93160878] [ 2.17034065 -0.37274016 0.93160878] [ 2.17034065 0.37274016 0.93160878] [-2.17034065 0.37274016 -0.93160878] [ 2.37264818 0.05102495 -2.58654028] [-2.37264818 0.05102495 2.58654028] [-2.37264818 -0.05102495 2.58654028] [ 2.37264818 -0.05102495 -2.58654028] [-0.74510466 1.66414274 6.48824182] [ 0.74510466 1.66414274 -6.48824182] [ 0.74510466 -1.66414274 -6.48824182] [-0.74510466 -1.66414274 6.48824182] [ 1.55679485 -2.22217491 -3.28363165] [-1.55679485 -2.22217491 3.28363165] [-1.55679485 2.22217491 3.28363165] [ 1.55679485 2.22217491 -3.28363165] [ 0.2872852 0.21966716 -0.23246769] [-0.2872852 0.21966716 0.23246769] [-0.2872852 -0.21966716 0.23246769] [ 0.2872852 -0.21966716 -0.23246769] [-1.66208915 -1.64663108 -0.18993015] [ 1.66208915 -1.64663108 0.18993015] [ 1.66208915 1.64663108 0.18993015] [-1.66208915 1.64663108 -0.18993015]] stress = [ 3.15668489e+00 3.20496065e-01 4.44002308e-01 3.38196524e-17 -1.00442283e-01 1.80226526e-16] energy per atom = -48.651393702413635 =============================================== 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