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 10:53:41 20.220559 553.8166 BFGS: 1 10:53:41 -31.644828 262.7500 BFGS: 2 10:53:41 -57.528799 185.9601 BFGS: 3 10:53:41 -65.845366 140.6531 BFGS: 4 10:53:41 -80.362642 74.7624 BFGS: 5 10:53:41 -85.927180 41.0491 BFGS: 6 10:53:41 -88.501935 22.7971 BFGS: 7 10:53:42 -89.764667 12.8444 BFGS: 8 10:53:42 -90.492831 7.2456 BFGS: 9 10:53:42 -91.037094 3.7111 BFGS: 10 10:53:42 -91.516233 3.5771 BFGS: 11 10:53:42 -91.976701 4.4207 BFGS: 12 10:53:42 -92.435426 5.0948 BFGS: 13 10:53:42 -92.898847 5.6661 BFGS: 14 10:53:42 -93.375302 6.1427 BFGS: 15 10:53:42 -93.869421 6.5354 BFGS: 16 10:53:42 -94.386187 6.8574 BFGS: 17 10:53:42 -94.928827 7.1195 BFGS: 18 10:53:42 -95.499937 7.3310 BFGS: 19 10:53:42 -96.106556 7.4993 BFGS: 20 10:53:42 -96.746962 7.6320 BFGS: 21 10:53:42 -97.419290 7.7353 BFGS: 22 10:53:42 -98.122754 7.8140 BFGS: 23 10:53:42 -98.858263 7.8805 BFGS: 24 10:53:42 -99.625877 7.9938 BFGS: 25 10:53:42 -100.426072 8.0771 BFGS: 26 10:53:42 -101.258704 8.1339 BFGS: 27 10:53:43 -102.124722 8.1684 BFGS: 28 10:53:43 -103.025719 8.1853 BFGS: 29 10:53:43 -103.960745 8.1852 BFGS: 30 10:53:43 -104.930502 8.1702 BFGS: 31 10:53:43 -105.935832 8.1423 BFGS: 32 10:53:43 -106.977694 8.1032 BFGS: 33 10:53:43 -108.057322 8.0544 BFGS: 34 10:53:43 -109.175604 8.0097 BFGS: 35 10:53:43 -110.333909 8.3508 BFGS: 36 10:53:43 -111.533798 8.7028 BFGS: 37 10:53:43 -112.777425 9.0629 BFGS: 38 10:53:43 -114.066028 9.4439 BFGS: 39 10:53:43 -115.400948 9.8253 BFGS: 40 10:53:43 -116.781703 10.2138 BFGS: 41 10:53:43 -118.209738 10.6092 BFGS: 42 10:53:43 -119.686127 11.0104 BFGS: 43 10:53:43 -121.211593 11.4158 BFGS: 44 10:53:43 -122.786403 11.8230 BFGS: 45 10:53:43 -124.413144 12.2622 BFGS: 46 10:53:43 -126.086987 12.6668 BFGS: 47 10:53:43 -127.811344 13.0579 BFGS: 48 10:53:43 -129.577136 13.4333 BFGS: 49 10:53:43 -131.378456 13.7853 BFGS: 50 10:53:43 -133.207214 14.1055 BFGS: 51 10:53:44 -135.052698 14.3853 BFGS: 52 10:53:44 -136.901481 14.6160 BFGS: 53 10:53:44 -138.740016 14.8147 BFGS: 54 10:53:44 -140.549963 14.9282 BFGS: 55 10:53:44 -142.289863 14.9785 BFGS: 56 10:53:44 -144.012477 14.9840 BFGS: 57 10:53:44 -145.711494 14.9419 BFGS: 58 10:53:44 -147.381877 14.8563 BFGS: 59 10:53:44 -149.021594 14.7290 BFGS: 60 10:53:44 -150.630026 14.5628 BFGS: 61 10:53:44 -152.208420 14.3704 BFGS: 62 10:53:44 -153.757378 14.1355 BFGS: 63 10:53:44 -155.278116 13.8701 BFGS: 64 10:53:45 -156.772048 13.5764 BFGS: 65 10:53:45 -158.240496 13.2566 BFGS: 66 10:53:45 -159.684725 12.9130 BFGS: 67 10:53:45 -161.106147 12.5489 BFGS: 68 10:53:46 -162.506673 12.1692 BFGS: 69 10:53:46 -163.889416 11.7812 BFGS: 70 10:53:46 -165.257980 11.3950 BFGS: 71 10:53:46 -166.617778 11.6857 BFGS: 72 10:53:47 -167.975485 12.0347 BFGS: 73 10:53:47 -169.338283 12.4196 BFGS: 74 10:53:47 -170.712133 12.8407 BFGS: 75 10:53:48 -172.097521 13.2924 BFGS: 76 10:53:48 -173.498491 13.7647 BFGS: 77 10:53:48 -174.927640 14.2666 BFGS: 78 10:53:49 -176.392389 14.8046 BFGS: 79 10:53:49 -177.900952 15.3730 BFGS: 80 10:53:49 -179.463667 15.9819 BFGS: 81 10:53:50 -181.087753 16.6247 BFGS: 82 10:53:50 -182.783415 17.3122 BFGS: 83 10:53:50 -184.555596 18.0344 BFGS: 84 10:53:51 -186.415162 18.8056 BFGS: 85 10:53:51 -188.364345 19.6080 BFGS: 86 10:53:51 -190.415101 20.4558 BFGS: 87 10:53:51 -192.569703 21.3391 BFGS: 88 10:53:52 -194.837510 22.2617 BFGS: 89 10:53:52 -197.221608 23.2099 BFGS: 90 10:53:52 -199.735552 24.2092 BFGS: 91 10:53:53 -202.383724 25.2197 BFGS: 92 10:53:53 -205.177244 26.2056 BFGS: 93 10:53:53 -208.110951 27.1530 BFGS: 94 10:53:54 -211.198168 28.0245 BFGS: 95 10:53:54 -214.423739 28.7881 BFGS: 96 10:53:54 -217.809142 29.4058 BFGS: 97 10:53:54 -221.296528 29.7276 BFGS: 98 10:53:55 -224.942618 29.7517 BFGS: 99 10:53:55 -228.573208 29.2276 BFGS: 100 10:53:55 -232.436861 28.1933 BFGS: 101 10:53:56 -236.366681 25.9348 BFGS: 102 10:53:56 -240.167763 23.1120 BFGS: 103 10:53:56 -243.928635 22.9985 BFGS: 104 10:53:57 -247.291233 23.0191 BFGS: 105 10:53:57 -250.292616 22.7606 BFGS: 106 10:53:58 -252.947370 22.3836 BFGS: 107 10:53:58 -255.313957 21.9031 BFGS: 108 10:53:58 -257.451348 21.4079 BFGS: 109 10:53:59 -259.432869 26.4893 BFGS: 110 10:53:59 -261.298904 32.7636 BFGS: 111 10:53:59 -263.105506 37.2433 BFGS: 112 10:53:59 -264.851317 43.6706 BFGS: 113 10:54:00 -266.592065 46.8782 BFGS: 114 10:54:00 -268.307452 51.8878 BFGS: 115 10:54:00 -270.033098 55.4598 BFGS: 116 10:54:01 -271.768159 59.2621 BFGS: 117 10:54:01 -273.517819 62.5629 BFGS: 118 10:54:02 -275.282175 65.8626 BFGS: 119 10:54:02 -277.063323 68.9314 BFGS: 120 10:54:02 -278.860242 72.0104 BFGS: 121 10:54:03 -280.673242 74.9904 BFGS: 122 10:54:03 -282.501972 78.0207 BFGS: 123 10:54:03 -284.316953 81.4128 BFGS: 124 10:54:04 -286.115613 85.0010 BFGS: 125 10:54:04 -287.882924 89.2322 BFGS: 126 10:54:05 -289.632747 93.3946 BFGS: 127 10:54:05 -291.422668 98.2562 BFGS: 128 10:54:05 -293.333775 101.3356 BFGS: 129 10:54:06 -295.283764 105.4205 BFGS: 130 10:54:06 -297.285958 108.3222 BFGS: 131 10:54:07 -299.332582 111.4927 BFGS: 132 10:54:07 -301.406853 114.0986 BFGS: 133 10:54:07 -303.398745 117.5199 BFGS: 134 10:54:08 -305.357313 121.1670 BFGS: 135 10:54:08 -307.451358 124.0691 BFGS: 136 10:54:09 -309.801960 125.3630 BFGS: 137 10:54:09 -312.358426 125.3965 BFGS: 138 10:54:09 -314.949556 125.3955 BFGS: 139 10:54:10 -317.531195 125.4492 BFGS: 140 10:54:10 -320.077863 125.7303 BFGS: 141 10:54:10 -322.609733 126.0683 BFGS: 142 10:54:11 -325.127698 126.4543 BFGS: 143 10:54:11 -327.654779 126.7610 BFGS: 144 10:54:11 -330.156765 127.1217 BFGS: 145 10:54:12 -332.666252 127.3054 BFGS: 146 10:54:12 -335.179254 127.3727 BFGS: 147 10:54:12 -337.699443 127.2233 BFGS: 148 10:54:13 -340.224461 126.8988 BFGS: 149 10:54:13 -342.759680 126.3199 BFGS: 150 10:54:14 -345.307027 125.4584 BFGS: 151 10:54:14 -347.834382 124.3143 BFGS: 152 10:54:14 -350.369502 122.8893 BFGS: 153 10:54:15 -352.903476 121.0078 BFGS: 154 10:54:15 -355.428379 118.6410 BFGS: 155 10:54:15 -357.920209 115.5811 BFGS: 156 10:54:16 -360.434018 112.0072 BFGS: 157 10:54:16 -362.925922 107.4618 BFGS: 158 10:54:16 -365.466715 102.4066 BFGS: 159 10:54:17 -367.983834 96.1410 BFGS: 160 10:54:17 -370.696750 89.7318 BFGS: 161 10:54:18 -373.230326 81.3665 BFGS: 162 10:54:18 -375.347509 77.1482 BFGS: 163 10:54:19 -377.551814 70.0609 BFGS: 164 10:54:19 -379.488178 66.0200 BFGS: 165 10:54:20 -381.243289 68.3960 BFGS: 166 10:54:20 -382.887178 71.7632 BFGS: 167 10:54:20 -384.465064 75.1373 BFGS: 168 10:54:21 -386.007633 78.6645 BFGS: 169 10:54:21 -387.530735 82.4154 BFGS: 170 10:54:22 -389.053834 86.6684 BFGS: 171 10:54:22 -390.597254 91.7464 BFGS: 172 10:54:22 -392.196897 97.0550 BFGS: 173 10:54:22 -393.847969 101.9401 BFGS: 174 10:54:23 -395.534507 106.1503 BFGS: 175 10:54:23 -397.252782 109.6710 BFGS: 176 10:54:24 -399.042058 112.6580 BFGS: 177 10:54:24 -400.948729 115.2853 BFGS: 178 10:54:24 -403.072833 117.2747 BFGS: 179 10:54:25 -405.577048 118.5441 BFGS: 180 10:54:25 -408.957191 117.3639 BFGS: 181 10:54:25 -415.980670 108.2451 BFGS: 182 10:54:26 -420.594810 92.8717 BFGS: 183 10:54:26 -423.684007 89.6438 BFGS: 184 10:54:26 -427.286676 86.3947 BFGS: 185 10:54:27 -431.104531 82.8415 BFGS: 186 10:54:27 -434.858145 78.9271 BFGS: 187 10:54:27 -438.421811 74.7082 BFGS: 188 10:54:28 -441.796907 70.2573 BFGS: 189 10:54:28 -445.022621 68.7677 BFGS: 190 10:54:29 -448.100868 72.4350 BFGS: 191 10:54:29 -451.052236 75.5172 BFGS: 192 10:54:29 -453.889104 78.0715 BFGS: 193 10:54:30 -456.620729 80.0845 BFGS: 194 10:54:30 -459.271234 81.6449 BFGS: 195 10:54:30 -461.829273 82.6552 BFGS: 196 10:54:31 -464.298879 83.1331 BFGS: 197 10:54:31 -466.691391 83.1140 BFGS: 198 10:54:32 -469.006505 82.5681 BFGS: 199 10:54:32 -471.248891 81.5151 BFGS: 200 10:54:33 -473.424205 79.9657 BFGS: 201 10:54:33 -475.538257 77.9399 BFGS: 202 10:54:34 -477.581957 75.3859 BFGS: 203 10:54:34 -479.563141 72.3766 BFGS: 204 10:54:35 -481.480321 68.8899 BFGS: 205 10:54:35 -483.333585 64.9480 BFGS: 206 10:54:36 -485.121874 60.5680 BFGS: 207 10:54:36 -486.844289 55.7742 BFGS: 208 10:54:36 -488.501120 52.2449 BFGS: 209 10:54:37 -490.091980 51.8127 BFGS: 210 10:54:37 -491.617781 51.1235 BFGS: 211 10:54:38 -493.074690 54.1617 BFGS: 212 10:54:38 -494.470362 58.6194 BFGS: 213 10:54:38 -495.802400 62.9703 BFGS: 214 10:54:39 -497.079134 67.3022 BFGS: 215 10:54:39 -498.303435 71.5235 BFGS: 216 10:54:39 -499.483004 75.6592 BFGS: 217 10:54:39 -500.627348 79.6851 BFGS: 218 10:54:40 -501.739523 83.5830 BFGS: 219 10:54:40 -502.826132 87.2293 BFGS: 220 10:54:41 -503.896869 90.7308 BFGS: 221 10:54:41 -504.964797 94.0890 BFGS: 222 10:54:41 -506.034736 97.2731 BFGS: 223 10:54:42 -507.114212 100.2167 BFGS: 224 10:54:42 -508.213231 103.0071 BFGS: 225 10:54:42 -509.333339 105.5451 BFGS: 226 10:54:43 -510.485214 107.9344 BFGS: 227 10:54:43 -511.671788 110.1123 BFGS: 228 10:54:44 -512.889685 112.0558 BFGS: 229 10:54:44 -514.150823 113.8990 BFGS: 230 10:54:45 -515.452456 115.4556 BFGS: 231 10:54:45 -516.803075 116.9898 BFGS: 232 10:54:45 -518.194255 118.1652 BFGS: 233 10:54:46 -519.639527 119.4817 BFGS: 234 10:54:46 -521.118824 120.3426 BFGS: 235 10:54:47 -522.654446 121.4506 BFGS: 236 10:54:48 -524.215979 121.8542 BFGS: 237 10:54:48 -525.846188 122.8801 BFGS: 238 10:54:49 -527.484449 122.9231 BFGS: 239 10:54:49 -529.192833 123.7642 BFGS: 240 10:54:50 -530.908807 123.5724 BFGS: 241 10:54:50 -532.697079 123.9989 BFGS: 242 10:54:50 -534.508247 123.6783 BFGS: 243 10:54:51 -536.393136 123.6591 BFGS: 244 10:54:51 -538.321646 123.1790 BFGS: 245 10:54:52 -540.337329 122.7556 BFGS: 246 10:54:52 -542.436892 121.9438 BFGS: 247 10:54:52 -544.672472 121.0835 BFGS: 248 10:54:53 -547.054852 121.7000 BFGS: 249 10:54:53 -549.695729 124.9911 BFGS: 250 10:54:54 -552.724896 130.0704 BFGS: 251 10:54:54 -556.551667 135.1886 BFGS: 252 10:54:55 -561.805408 146.7326 BFGS: 253 10:54:55 -567.826425 155.7605 BFGS: 254 10:54:55 -577.264028 185.1896 BFGS: 255 10:54:56 -582.038112 186.7642 BFGS: 256 10:54:56 -586.660728 194.3886 BFGS: 257 10:54:57 -591.007089 197.3151 BFGS: 258 10:54:57 -595.478779 201.0296 BFGS: 259 10:54:57 -600.138213 203.8839 BFGS: 260 10:54:58 -605.124971 206.8022 BFGS: 261 10:54:58 -610.581471 209.3014 BFGS: 262 10:54:59 -616.740946 211.3021 BFGS: 263 10:54:59 -623.965830 212.2184 BFGS: 264 10:54:59 -632.940811 210.8094 BFGS: 265 10:55:00 -645.425976 203.8487 BFGS: 266 10:55:00 -660.465180 185.8983 BFGS: 267 10:55:01 -675.427963 161.7850 BFGS: 268 10:55:01 -692.397642 124.9523 BFGS: 269 10:55:01 -705.226468 88.8574 BFGS: 270 10:55:02 -713.473222 57.5082 BFGS: 271 10:55:02 -718.097174 32.0840 BFGS: 272 10:55:03 -719.557986 19.5081 BFGS: 273 10:55:03 -720.023040 14.8535 BFGS: 274 10:55:03 -721.423164 11.4164 BFGS: 275 10:55:04 -722.331627 9.0851 BFGS: 276 10:55:04 -722.701005 6.9168 BFGS: 277 10:55:04 -722.772300 7.1752 BFGS: 278 10:55:05 -723.012077 7.7710 BFGS: 279 10:55:05 -723.092585 9.3201 BFGS: 280 10:55:05 -723.314831 14.2383 BFGS: 281 10:55:06 -723.528007 14.0397 BFGS: 282 10:55:07 -723.735434 9.3242 BFGS: 283 10:55:07 -723.835317 4.4088 BFGS: 284 10:55:08 -723.856984 2.0658 BFGS: 285 10:55:08 -723.859657 0.3011 BFGS: 286 10:55:08 -723.859818 0.0617 BFGS: 287 10:55:09 -723.859823 0.0048 BFGS: 288 10:55:09 -723.859823 0.0005 BFGS: 289 10:55:09 -723.859823 0.0002 BFGS: 290 10:55:10 -723.859823 0.0000 BFGS: 291 10:55:10 -723.859823 0.0000 BFGS: 292 10:55:10 -723.859823 0.0000 BFGS: 293 10:55:11 -723.859823 0.0000 BFGS: 294 10:55:11 -723.859823 0.0000 Minimization converged after 294 steps. Maximum force component: 2.8505446235871025e-09 eV/Angstrom Maximum stress component: 8.321432499266728e-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 = [[1.80312253e-32 5.00000000e-01 6.75467830e-01] [5.00000000e-01 0.00000000e+00 3.24532170e-01] [0.00000000e+00 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 4.83308290e-32 1.54782840e-01] [0.00000000e+00 4.41259079e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.92583019e-01] [5.00000000e-01 3.10698186e-32 8.07416981e-01] [0.00000000e+00 5.00000000e-01 4.34788229e-01] [5.00000000e-01 0.00000000e+00 5.65211771e-01]] cellpar = Cell([[1.7852303238979337, -4.4600459379677485e-35, -2.0030494567702293e-36], [2.9415686705152264e-35, 1.7852303238979625, 1.169440822619251e-16], [-4.259368967831074e-36, 1.531427253957526e-16, 5.564084855402291]]) forces = [[ 1.23584011e-45 -4.44563265e-26 -1.61439858e-09] [-1.23584011e-45 4.44450601e-26 1.61439858e-09] [ 5.63319364e-30 2.00661609e-09 5.18979529e-11] [-3.31032438e-44 -2.00661609e-09 5.18979529e-11] [-2.00661609e-09 1.42840991e-27 5.18979529e-11] [ 2.00661609e-09 1.40587714e-27 5.18979529e-11] [ 3.31032438e-44 2.00661609e-09 -5.18979529e-11] [-3.30237868e-44 -2.00661609e-09 -5.18979529e-11] [ 2.00661609e-09 -1.40587714e-27 -5.18979529e-11] [-2.00661609e-09 -1.42840991e-27 -5.18979529e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.18212368e-45 -7.84567784e-26 -2.85054462e-09] [-2.18212368e-45 7.84567784e-26 2.85054462e-09] [-1.66443742e-46 5.97873879e-27 2.17428242e-10] [ 1.66443742e-46 -5.98437199e-27 -2.17428242e-10]] stress = [-2.78399893e-10 -2.78399893e-10 -8.32143250e-10 4.21156535e-25 6.35334473e-31 -2.90379042e-46] energy per atom = -45.241238915220485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0