element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_tP16_129_c_i_ac_c Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1718', '1.1234967', '0.54315392', '0.75150224', '0.33535743', '0.91586555', '0.89722261'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.54315392] [0. 0.16586555 0.89722261] [0. 0. 0. ] [0. 0.5 0.75150224] [0. 0.5 0.33535743]] spacegroup = 129 cell = [[5.1718, 0, 0], [0, 5.1718, 0], [0, 0, 5.8105]] ========================================= Step Time Energy fmax BFGS: 0 15:56:35 20.220559 553.816600 BFGS: 1 15:56:35 -31.644828 262.749963 BFGS: 2 15:56:35 -57.528799 185.960063 BFGS: 3 15:56:35 -65.845366 140.653087 BFGS: 4 15:56:35 -80.362642 74.762444 BFGS: 5 15:56:35 -85.927180 41.049091 BFGS: 6 15:56:35 -88.501935 22.797112 BFGS: 7 15:56:35 -89.764667 12.844419 BFGS: 8 15:56:35 -90.492831 7.245643 BFGS: 9 15:56:35 -91.037094 3.711130 BFGS: 10 15:56:35 -91.516233 3.577058 BFGS: 11 15:56:35 -91.976701 4.420705 BFGS: 12 15:56:35 -92.435426 5.094762 BFGS: 13 15:56:35 -92.898847 5.666147 BFGS: 14 15:56:35 -93.375302 6.142704 BFGS: 15 15:56:36 -93.869421 6.535374 BFGS: 16 15:56:36 -94.386187 6.857391 BFGS: 17 15:56:36 -94.928827 7.119455 BFGS: 18 15:56:36 -95.499937 7.330983 BFGS: 19 15:56:36 -96.106556 7.499294 BFGS: 20 15:56:36 -96.746962 7.631997 BFGS: 21 15:56:36 -97.419290 7.735291 BFGS: 22 15:56:36 -98.122754 7.814037 BFGS: 23 15:56:36 -98.858263 7.880496 BFGS: 24 15:56:36 -99.625877 7.993805 BFGS: 25 15:56:36 -100.426072 8.077059 BFGS: 26 15:56:36 -101.258704 8.133934 BFGS: 27 15:56:36 -102.124722 8.168417 BFGS: 28 15:56:36 -103.025719 8.185331 BFGS: 29 15:56:36 -103.960745 8.185162 BFGS: 30 15:56:36 -104.930502 8.170161 BFGS: 31 15:56:36 -105.935832 8.142269 BFGS: 32 15:56:36 -106.977694 8.103184 BFGS: 33 15:56:36 -108.057322 8.054410 BFGS: 34 15:56:36 -109.175604 8.009665 BFGS: 35 15:56:36 -110.333909 8.350841 BFGS: 36 15:56:36 -111.533798 8.702780 BFGS: 37 15:56:36 -112.777425 9.062858 BFGS: 38 15:56:36 -114.066028 9.443877 BFGS: 39 15:56:37 -115.400948 9.825290 BFGS: 40 15:56:37 -116.781703 10.213786 BFGS: 41 15:56:37 -118.209738 10.609180 BFGS: 42 15:56:37 -119.686127 11.010426 BFGS: 43 15:56:37 -121.211593 11.415824 BFGS: 44 15:56:37 -122.786403 11.823014 BFGS: 45 15:56:37 -124.413144 12.262189 BFGS: 46 15:56:37 -126.086987 12.666838 BFGS: 47 15:56:37 -127.811344 13.057903 BFGS: 48 15:56:37 -129.577136 13.433341 BFGS: 49 15:56:37 -131.378456 13.785307 BFGS: 50 15:56:37 -133.207214 14.105521 BFGS: 51 15:56:37 -135.052698 14.385271 BFGS: 52 15:56:38 -136.901481 14.616009 BFGS: 53 15:56:38 -138.740016 14.814719 BFGS: 54 15:56:38 -140.549963 14.928197 BFGS: 55 15:56:38 -142.289863 14.978503 BFGS: 56 15:56:38 -144.012477 14.983950 BFGS: 57 15:56:38 -145.711494 14.941925 BFGS: 58 15:56:38 -147.381877 14.856284 BFGS: 59 15:56:38 -149.021594 14.729015 BFGS: 60 15:56:39 -150.630026 14.562815 BFGS: 61 15:56:39 -152.208420 14.370373 BFGS: 62 15:56:39 -153.757378 14.135493 BFGS: 63 15:56:39 -155.278116 13.870085 BFGS: 64 15:56:39 -156.772048 13.576419 BFGS: 65 15:56:39 -158.240496 13.256604 BFGS: 66 15:56:40 -159.684725 12.913013 BFGS: 67 15:56:40 -161.106147 12.548907 BFGS: 68 15:56:40 -162.506673 12.169188 BFGS: 69 15:56:40 -163.889416 11.781200 BFGS: 70 15:56:40 -165.257980 11.394965 BFGS: 71 15:56:41 -166.617778 11.685731 BFGS: 72 15:56:41 -167.975485 12.034709 BFGS: 73 15:56:41 -169.338283 12.419571 BFGS: 74 15:56:41 -170.712133 12.840734 BFGS: 75 15:56:41 -172.097521 13.292387 BFGS: 76 15:56:41 -173.498491 13.764696 BFGS: 77 15:56:41 -174.927640 14.266605 BFGS: 78 15:56:41 -176.392389 14.804633 BFGS: 79 15:56:41 -177.900952 15.373035 BFGS: 80 15:56:41 -179.463667 15.981901 BFGS: 81 15:56:41 -181.087753 16.624706 BFGS: 82 15:56:41 -182.783415 17.312228 BFGS: 83 15:56:42 -184.555596 18.034447 BFGS: 84 15:56:42 -186.415162 18.805635 BFGS: 85 15:56:42 -188.364345 19.607965 BFGS: 86 15:56:42 -190.415101 20.455819 BFGS: 87 15:56:42 -192.569703 21.339081 BFGS: 88 15:56:42 -194.837510 22.261729 BFGS: 89 15:56:42 -197.221608 23.209942 BFGS: 90 15:56:42 -199.735552 24.209194 BFGS: 91 15:56:42 -202.383724 25.219734 BFGS: 92 15:56:42 -205.177244 26.205591 BFGS: 93 15:56:42 -208.110951 27.152987 BFGS: 94 15:56:42 -211.198168 28.024452 BFGS: 95 15:56:42 -214.423739 28.788072 BFGS: 96 15:56:43 -217.809142 29.405750 BFGS: 97 15:56:43 -221.296528 29.727633 BFGS: 98 15:56:43 -224.942618 29.751703 BFGS: 99 15:56:43 -228.573208 29.227580 BFGS: 100 15:56:43 -232.436861 28.193253 BFGS: 101 15:56:43 -236.366681 25.934789 BFGS: 102 15:56:43 -240.167763 23.112043 BFGS: 103 15:56:43 -243.928635 22.998478 BFGS: 104 15:56:43 -247.291233 23.019117 BFGS: 105 15:56:43 -250.292616 22.760556 BFGS: 106 15:56:43 -252.947370 22.383600 BFGS: 107 15:56:43 -255.313957 21.903085 BFGS: 108 15:56:44 -257.451348 21.407941 BFGS: 109 15:56:44 -259.432869 26.489275 BFGS: 110 15:56:44 -261.298904 32.763623 BFGS: 111 15:56:44 -263.105506 37.243282 BFGS: 112 15:56:44 -264.851317 43.670606 BFGS: 113 15:56:44 -266.592065 46.878208 BFGS: 114 15:56:44 -268.307452 51.887768 BFGS: 115 15:56:44 -270.033098 55.459812 BFGS: 116 15:56:45 -271.768159 59.262101 BFGS: 117 15:56:45 -273.517819 62.562894 BFGS: 118 15:56:45 -275.282175 65.862572 BFGS: 119 15:56:45 -277.063323 68.931380 BFGS: 120 15:56:45 -278.860242 72.010386 BFGS: 121 15:56:46 -280.673242 74.990362 BFGS: 122 15:56:46 -282.501972 78.020733 BFGS: 123 15:56:46 -284.316953 81.412838 BFGS: 124 15:56:46 -286.115613 85.000999 BFGS: 125 15:56:46 -287.882924 89.232202 BFGS: 126 15:56:47 -289.632747 93.394645 BFGS: 127 15:56:47 -291.422668 98.256224 BFGS: 128 15:56:47 -293.333775 101.335599 BFGS: 129 15:56:47 -295.283764 105.420486 BFGS: 130 15:56:47 -297.285958 108.322189 BFGS: 131 15:56:48 -299.332582 111.492706 BFGS: 132 15:56:48 -301.406853 114.098613 BFGS: 133 15:56:48 -303.398746 117.519894 BFGS: 134 15:56:48 -305.357313 121.166950 BFGS: 135 15:56:48 -307.451359 124.069146 BFGS: 136 15:56:49 -309.801961 125.362985 BFGS: 137 15:56:49 -312.358427 125.396461 BFGS: 138 15:56:49 -314.949558 125.395463 BFGS: 139 15:56:49 -317.531197 125.449172 BFGS: 140 15:56:50 -320.077866 125.730254 BFGS: 141 15:56:50 -322.609736 126.068284 BFGS: 142 15:56:50 -325.127701 126.454312 BFGS: 143 15:56:50 -327.654782 126.760992 BFGS: 144 15:56:51 -330.156769 127.121659 BFGS: 145 15:56:51 -332.666257 127.305353 BFGS: 146 15:56:51 -335.179259 127.372680 BFGS: 147 15:56:51 -337.699448 127.223279 BFGS: 148 15:56:52 -340.224466 126.898788 BFGS: 149 15:56:52 -342.759685 126.319950 BFGS: 150 15:56:52 -345.307032 125.458410 BFGS: 151 15:56:52 -347.834386 124.314267 BFGS: 152 15:56:53 -350.369507 122.889314 BFGS: 153 15:56:53 -352.903480 121.007813 BFGS: 154 15:56:53 -355.428383 118.640989 BFGS: 155 15:56:53 -357.920213 115.581137 BFGS: 156 15:56:54 -360.434022 112.007247 BFGS: 157 15:56:54 -362.925927 107.461886 BFGS: 158 15:56:54 -365.466720 102.406620 BFGS: 159 15:56:54 -367.983841 96.141085 BFGS: 160 15:56:55 -370.696753 89.731912 BFGS: 161 15:56:55 -373.230339 81.366619 BFGS: 162 15:56:55 -375.347520 77.148298 BFGS: 163 15:56:55 -377.551827 70.060948 BFGS: 164 15:56:55 -379.488195 66.020186 BFGS: 165 15:56:56 -381.243311 68.396291 BFGS: 166 15:56:56 -382.887204 71.763521 BFGS: 167 15:56:56 -384.465095 75.137645 BFGS: 168 15:56:56 -386.007668 78.664884 BFGS: 169 15:56:57 -387.530776 82.415724 BFGS: 170 15:56:57 -389.053881 86.668799 BFGS: 171 15:56:57 -390.597309 91.746807 BFGS: 172 15:56:57 -392.196961 97.055370 BFGS: 173 15:56:58 -393.848040 101.940457 BFGS: 174 15:56:58 -395.534582 106.150638 BFGS: 175 15:56:58 -397.252863 109.671376 BFGS: 176 15:56:58 -399.042147 112.658384 BFGS: 177 15:56:59 -400.948828 115.285676 BFGS: 178 15:56:59 -403.072946 117.275095 BFGS: 179 15:56:59 -405.577184 118.544451 BFGS: 180 15:56:59 -408.957370 117.364107 BFGS: 181 15:57:00 -415.980950 108.245315 BFGS: 182 15:57:00 -420.595217 92.871116 BFGS: 183 15:57:00 -423.684426 89.643113 BFGS: 184 15:57:00 -427.287036 86.394187 BFGS: 185 15:57:01 -431.104822 82.841277 BFGS: 186 15:57:01 -434.858378 78.927103 BFGS: 187 15:57:01 -438.421984 74.708409 BFGS: 188 15:57:01 -441.797011 70.257632 BFGS: 189 15:57:01 -445.022647 68.767171 BFGS: 190 15:57:02 -448.100819 72.434145 BFGS: 191 15:57:02 -451.052122 75.515953 BFGS: 192 15:57:02 -453.888942 78.069899 BFGS: 193 15:57:02 -456.620534 80.082522 BFGS: 194 15:57:03 -459.271026 81.642518 BFGS: 195 15:57:03 -461.829069 82.652547 BFGS: 196 15:57:03 -464.298696 83.130154 BFGS: 197 15:57:03 -466.691241 83.110852 BFGS: 198 15:57:03 -469.006399 82.564707 BFGS: 199 15:57:04 -471.248834 81.511567 BFGS: 200 15:57:04 -473.424203 79.961998 BFGS: 201 15:57:04 -475.538311 77.936074 BFGS: 202 15:57:05 -477.582064 75.381984 BFGS: 203 15:57:05 -479.563297 72.372649 BFGS: 204 15:57:05 -481.480520 68.885757 BFGS: 205 15:57:05 -483.333817 64.943746 BFGS: 206 15:57:06 -485.122130 60.563610 BFGS: 207 15:57:06 -486.844557 55.769725 BFGS: 208 15:57:06 -488.501387 52.240583 BFGS: 209 15:57:06 -490.092235 51.808216 BFGS: 210 15:57:07 -491.618011 51.118802 BFGS: 211 15:57:07 -493.074884 54.162469 BFGS: 212 15:57:07 -494.470509 58.620084 BFGS: 213 15:57:08 -495.802492 62.970923 BFGS: 214 15:57:08 -497.079163 67.302726 BFGS: 215 15:57:08 -498.303396 71.523795 BFGS: 216 15:57:08 -499.482894 75.659321 BFGS: 217 15:57:08 -500.627163 79.685017 BFGS: 218 15:57:09 -501.739266 83.582741 BFGS: 219 15:57:09 -502.825806 87.228754 BFGS: 220 15:57:09 -503.896478 90.730067 BFGS: 221 15:57:09 -504.964344 94.087998 BFGS: 222 15:57:10 -506.034229 97.271950 BFGS: 223 15:57:10 -507.113658 100.215394 BFGS: 224 15:57:10 -508.212637 103.005582 BFGS: 225 15:57:10 -509.332714 105.543420 BFGS: 226 15:57:11 -510.484565 107.932711 BFGS: 227 15:57:11 -511.671122 110.110554 BFGS: 228 15:57:11 -512.889013 112.053942 BFGS: 229 15:57:11 -514.150153 113.897146 BFGS: 230 15:57:12 -515.451795 115.453773 BFGS: 231 15:57:12 -516.802428 116.988105 BFGS: 232 15:57:12 -518.193626 118.163563 BFGS: 233 15:57:12 -519.638916 119.480136 BFGS: 234 15:57:12 -521.118236 120.341190 BFGS: 235 15:57:13 -522.653882 121.449375 BFGS: 236 15:57:13 -524.215440 121.853212 BFGS: 237 15:57:13 -525.845663 122.879191 BFGS: 238 15:57:13 -527.483941 122.922512 BFGS: 239 15:57:13 -529.192333 123.763767 BFGS: 240 15:57:14 -530.908305 123.572262 BFGS: 241 15:57:14 -532.696562 123.999004 BFGS: 242 15:57:14 -534.507696 123.678697 BFGS: 243 15:57:14 -536.392521 123.659895 BFGS: 244 15:57:15 -538.320937 123.180086 BFGS: 245 15:57:15 -540.336479 122.757183 BFGS: 246 15:57:15 -542.435833 121.945818 BFGS: 247 15:57:15 -544.671089 121.086169 BFGS: 248 15:57:16 -547.052998 121.695629 BFGS: 249 15:57:16 -549.693142 124.985608 BFGS: 250 15:57:16 -552.721073 130.062502 BFGS: 251 15:57:17 -556.545282 135.176598 BFGS: 252 15:57:17 -561.797353 146.713818 BFGS: 253 15:57:17 -567.814643 155.739423 BFGS: 254 15:57:17 -577.242332 185.131930 BFGS: 255 15:57:18 -582.020875 186.705405 BFGS: 256 15:57:18 -586.646172 194.338288 BFGS: 257 15:57:18 -590.992972 197.265033 BFGS: 258 15:57:19 -595.464564 200.980726 BFGS: 259 15:57:19 -600.123023 203.835776 BFGS: 260 15:57:19 -605.108050 206.755057 BFGS: 261 15:57:19 -610.561629 209.256545 BFGS: 262 15:57:19 -616.716466 211.261592 BFGS: 263 15:57:20 -623.933561 212.188439 BFGS: 264 15:57:20 -632.894425 210.804131 BFGS: 265 15:57:20 -645.347388 203.911022 BFGS: 266 15:57:20 -660.390977 186.035112 BFGS: 267 15:57:21 -675.341860 161.971047 BFGS: 268 15:57:21 -692.297839 125.258659 BFGS: 269 15:57:21 -705.161085 89.067394 BFGS: 270 15:57:22 -713.429302 57.712050 BFGS: 271 15:57:22 -718.072587 32.217338 BFGS: 272 15:57:22 -719.548337 19.551428 BFGS: 273 15:57:22 -720.014152 14.852679 BFGS: 274 15:57:22 -721.414711 11.429121 BFGS: 275 15:57:23 -722.327177 9.102706 BFGS: 276 15:57:23 -722.704768 6.932593 BFGS: 277 15:57:23 -722.775641 7.150944 BFGS: 278 15:57:24 -723.012968 7.678014 BFGS: 279 15:57:24 -723.088751 9.252618 BFGS: 280 15:57:24 -723.309700 14.347956 BFGS: 281 15:57:24 -723.526905 13.984896 BFGS: 282 15:57:25 -723.740114 8.821044 BFGS: 283 15:57:25 -723.836608 4.600809 BFGS: 284 15:57:25 -723.857631 1.807422 BFGS: 285 15:57:26 -723.859707 0.248834 BFGS: 286 15:57:26 -723.859818 0.062390 BFGS: 287 15:57:26 -723.859823 0.003918 BFGS: 288 15:57:26 -723.859823 0.000487 BFGS: 289 15:57:26 -723.859823 0.000153 BFGS: 290 15:57:27 -723.859823 0.000013 BFGS: 291 15:57:27 -723.859823 0.000002 BFGS: 292 15:57:27 -723.859823 0.000000 BFGS: 293 15:57:28 -723.859823 0.000000 BFGS: 294 15:57:28 -723.859823 0.000000 Minimization converged after 294 steps. Maximum force component: 3.1231386991544337e-09 eV/Angstrom Maximum stress component: 7.736596429482224e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 6.75467830e-01] [5.00000000e-01 1.72610104e-32 3.24532170e-01] [8.22629888e-33 2.59313224e-01 8.45217160e-01] [0.00000000e+00 7.40686776e-01 8.45217160e-01] [2.40686776e-01 5.00000000e-01 8.45217160e-01] [7.59313224e-01 5.00000000e-01 8.45217160e-01] [5.00000000e-01 7.59313224e-01 1.54782840e-01] [5.00000000e-01 2.40686776e-01 1.54782840e-01] [2.59313224e-01 0.00000000e+00 1.54782840e-01] [7.40686776e-01 2.93437176e-32 1.54782840e-01] [0.00000000e+00 4.73017562e-32 6.52098446e-32] [5.00000000e-01 5.00000000e-01 1.99374322e-32] [0.00000000e+00 5.00000000e-01 1.92583019e-01] [5.00000000e-01 1.00113860e-31 8.07416981e-01] [0.00000000e+00 5.00000000e-01 4.34788229e-01] [5.00000000e-01 0.00000000e+00 5.65211771e-01]] cellpar = Cell([[1.7852303238979805, 1.1377852642884134e-36, 5.290056277269691e-35], [3.361258721761645e-35, 1.7852303238979546, 1.341170986620301e-16], [9.913859110900544e-35, 1.579538202072185e-16, 5.564084855402426]]) forces = [[-5.63319364e-30 -5.15377295e-26 -1.81546923e-09] [ 8.44979046e-30 5.15377295e-26 1.81546923e-09] [-2.25327745e-29 1.37073102e-09 1.03860850e-10] [-2.39577814e-44 -1.37073102e-09 1.03860850e-10] [-1.37073102e-09 2.96812879e-27 1.03860850e-10] [ 1.37073102e-09 2.95686240e-27 1.03860850e-10] [-1.68995809e-29 1.37073102e-09 -1.03860850e-10] [ 1.12663873e-29 -1.37073102e-09 -1.03860850e-10] [ 1.37073102e-09 -2.94841261e-27 -1.03860850e-10] [-1.37073102e-09 -2.92587984e-27 -1.03860850e-10] [ 2.25327745e-29 -7.97462999e-45 -2.80914497e-28] [ 2.25327745e-29 -7.97462999e-45 -2.80914497e-28] [ 2.25327745e-29 -8.86599866e-26 -3.12313870e-09] [-5.63319364e-30 8.86599866e-26 3.12313870e-09] [ 1.67087752e-44 2.66214684e-26 9.37768449e-10] [ 1.40829841e-30 -2.66214684e-26 -9.37768449e-10]] stress = [-3.17985217e-10 -3.17985217e-10 -7.73659643e-10 5.30175421e-25 -1.58833618e-31 9.64042279e-47] energy per atom = -45.241238915220315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0