element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B2C2D_oP28_62_2c_2c_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.498', '0.69088021', '0.84652859', '0.23824088', '0.40103041', '0.12707497', '0.55921041', '0.42311463', '0.58621989', '0.47690476', '0.34984254', '0.38922867', '0.44908152', '0.029477738', '0.67275155', '0.18283483', '0.24090239'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.23824088 0.25 0.40103041] [0.12707497 0.25 0.55921041] [0.42311463 0.25 0.58621989] [0.47690476 0.25 0.34984254] [0.38922867 0.25 0.44908152] [0.02947774 0.25 0.67275155] [0.18283483 0.25 0.24090239]] spacegroup = 62 cell = [[8.498, 0, 0], [0, 5.8711, 0], [0, 0, 7.1938]] ========================================= Step Time Energy fmax BFGS: 0 11:09:55 164.560343 1007.1804 BFGS: 1 11:09:55 -65.718992 273.8630 BFGS: 2 11:09:55 -94.089459 281.0772 BFGS: 3 11:09:56 -110.732436 256.7133 BFGS: 4 11:09:56 -114.596640 233.1620 BFGS: 5 11:09:57 -133.145603 185.9569 BFGS: 6 11:09:57 -148.184456 139.7727 BFGS: 7 11:09:58 -160.622205 97.5856 BFGS: 8 11:09:58 -171.788722 61.2596 BFGS: 9 11:09:59 -180.624475 33.1416 BFGS: 10 11:09:59 -177.112457 61.2502 BFGS: 11 11:10:00 -184.464891 13.1928 BFGS: 12 11:10:00 -186.194956 7.7587 BFGS: 13 11:10:01 -187.264334 4.0578 BFGS: 14 11:10:01 -187.995967 3.9094 BFGS: 15 11:10:01 -188.739788 3.4735 BFGS: 16 11:10:02 -189.490495 5.1538 BFGS: 17 11:10:02 -190.243087 6.7797 BFGS: 18 11:10:02 -190.998848 8.2056 BFGS: 19 11:10:03 -191.767378 9.3854 BFGS: 20 11:10:03 -192.574973 10.2795 BFGS: 21 11:10:03 -193.464407 10.8703 BFGS: 22 11:10:04 -194.504636 11.1619 BFGS: 23 11:10:05 -195.784932 11.1770 BFGS: 24 11:10:05 -197.407132 10.9396 BFGS: 25 11:10:07 -199.477856 10.4594 BFGS: 26 11:10:08 -202.092009 9.7357 BFGS: 27 11:10:08 -205.241924 9.7083 BFGS: 28 11:10:09 -208.505403 9.9302 BFGS: 29 11:10:10 -210.936652 9.6598 BFGS: 30 11:10:11 -212.844727 13.9507 BFGS: 31 11:10:12 -214.782693 17.5433 BFGS: 32 11:10:13 -216.741470 21.5865 BFGS: 33 11:10:14 -218.702722 26.1006 BFGS: 34 11:10:14 -220.654206 30.9992 BFGS: 35 11:10:14 -222.601440 36.0545 BFGS: 36 11:10:15 -224.579883 40.9644 BFGS: 37 11:10:15 -226.609360 45.6065 BFGS: 38 11:10:15 -228.558208 50.4819 BFGS: 39 11:10:15 -230.070576 55.4357 BFGS: 40 11:10:16 -231.434940 58.2468 BFGS: 41 11:10:17 -232.704096 60.3589 BFGS: 42 11:10:18 -233.964639 62.4525 BFGS: 43 11:10:19 -235.216725 65.4087 BFGS: 44 11:10:19 -236.722127 69.2793 BFGS: 45 11:10:20 -239.503836 72.2233 BFGS: 46 11:10:20 -243.456577 71.5577 BFGS: 47 11:10:21 -246.736568 72.1786 BFGS: 48 11:10:22 -249.383643 63.0930 BFGS: 49 11:10:22 -251.242546 55.2504 BFGS: 50 11:10:23 -252.819150 48.5089 BFGS: 51 11:10:23 -254.260031 42.4884 BFGS: 52 11:10:23 -255.625337 36.9473 BFGS: 53 11:10:24 -256.943132 31.7630 BFGS: 54 11:10:25 -258.227668 26.8643 BFGS: 55 11:10:25 -259.484332 22.2158 BFGS: 56 11:10:26 -260.712538 17.8053 BFGS: 57 11:10:26 -261.906523 13.6400 BFGS: 58 11:10:26 -263.056732 9.7462 BFGS: 59 11:10:26 -264.151454 7.9796 BFGS: 60 11:10:26 -265.180062 6.3550 BFGS: 61 11:10:26 -266.137372 5.4771 BFGS: 62 11:10:26 -267.025257 6.7710 BFGS: 63 11:10:26 -267.854738 8.0304 BFGS: 64 11:10:26 -268.643167 9.0797 BFGS: 65 11:10:26 -269.407842 9.9055 BFGS: 66 11:10:26 -270.163139 11.1235 BFGS: 67 11:10:26 -270.920789 12.4743 BFGS: 68 11:10:26 -271.682578 13.6503 BFGS: 69 11:10:26 -272.443171 14.6555 BFGS: 70 11:10:26 -273.196456 15.5095 BFGS: 71 11:10:26 -273.931379 16.2283 BFGS: 72 11:10:27 -274.653651 16.8226 BFGS: 73 11:10:27 -275.355749 17.3018 BFGS: 74 11:10:27 -276.047858 18.4839 BFGS: 75 11:10:27 -276.720287 19.8223 BFGS: 76 11:10:27 -277.384327 20.8539 BFGS: 77 11:10:27 -278.027306 21.8678 BFGS: 78 11:10:27 -278.663721 22.4535 BFGS: 79 11:10:27 -279.272657 23.0724 BFGS: 80 11:10:27 -279.874807 23.1171 BFGS: 81 11:10:27 -280.440788 23.2541 BFGS: 82 11:10:27 -280.994240 22.6689 BFGS: 83 11:10:27 -281.505876 22.1850 BFGS: 84 11:10:27 -281.999817 20.9147 BFGS: 85 11:10:27 -282.455133 20.3207 BFGS: 86 11:10:27 -282.900019 19.9276 BFGS: 87 11:10:27 -283.333572 19.1991 BFGS: 88 11:10:27 -283.806149 18.4215 BFGS: 89 11:10:27 -284.359136 17.0481 BFGS: 90 11:10:28 -284.875692 16.0157 BFGS: 91 11:10:28 -285.386643 14.8966 BFGS: 92 11:10:28 -285.906052 15.2057 BFGS: 93 11:10:28 -286.433669 15.6923 BFGS: 94 11:10:28 -286.966926 16.1483 BFGS: 95 11:10:28 -287.514065 16.5851 BFGS: 96 11:10:28 -288.075481 17.0110 BFGS: 97 11:10:29 -288.649152 17.4277 BFGS: 98 11:10:29 -289.236386 17.8359 BFGS: 99 11:10:29 -289.835657 18.2494 BFGS: 100 11:10:29 -290.438904 19.4052 BFGS: 101 11:10:29 -291.052834 21.9998 BFGS: 102 11:10:29 -291.665955 24.6545 BFGS: 103 11:10:29 -292.285879 27.2966 BFGS: 104 11:10:30 -292.901074 29.8384 BFGS: 105 11:10:30 -293.512572 32.2944 BFGS: 106 11:10:30 -294.111432 34.5803 BFGS: 107 11:10:30 -294.699422 36.6894 BFGS: 108 11:10:30 -295.268898 38.5489 BFGS: 109 11:10:31 -295.822526 40.1643 BFGS: 110 11:10:32 -296.354703 41.4592 BFGS: 111 11:10:33 -296.872066 42.5119 BFGS: 112 11:10:34 -297.369223 43.2377 BFGS: 113 11:10:35 -297.858335 43.7024 BFGS: 114 11:10:36 -298.331576 43.8777 BFGS: 115 11:10:36 -298.812036 43.8069 BFGS: 116 11:10:37 -299.276340 43.5710 BFGS: 117 11:10:37 -299.761976 43.1040 BFGS: 118 11:10:38 -300.230378 42.6120 BFGS: 119 11:10:39 -300.724696 41.8894 BFGS: 120 11:10:39 -301.210324 41.2080 BFGS: 121 11:10:40 -301.715491 40.3703 BFGS: 122 11:10:40 -302.218352 39.5998 BFGS: 123 11:10:40 -302.733522 38.7420 BFGS: 124 11:10:41 -303.247939 37.9537 BFGS: 125 11:10:41 -303.769451 37.1248 BFGS: 126 11:10:42 -304.290111 36.3617 BFGS: 127 11:10:42 -304.814934 35.5849 BFGS: 128 11:10:43 -305.339058 34.8674 BFGS: 129 11:10:43 -305.866460 34.1489 BFGS: 130 11:10:44 -306.391135 33.5153 BFGS: 131 11:10:44 -306.921048 32.8416 BFGS: 132 11:10:44 -307.450822 32.2305 BFGS: 133 11:10:45 -307.985071 31.6024 BFGS: 134 11:10:45 -308.519936 31.0262 BFGS: 135 11:10:46 -309.059050 30.4431 BFGS: 136 11:10:46 -309.596996 29.9058 BFGS: 137 11:10:46 -310.139852 29.3353 BFGS: 138 11:10:47 -310.683711 28.8062 BFGS: 139 11:10:47 -311.230366 28.2724 BFGS: 140 11:10:48 -311.772641 27.8092 BFGS: 141 11:10:48 -312.323484 27.2313 BFGS: 142 11:10:49 -312.867354 26.7758 BFGS: 143 11:10:49 -313.419902 26.1748 BFGS: 144 11:10:49 -313.964566 26.0840 BFGS: 145 11:10:49 -314.515929 25.9698 BFGS: 146 11:10:49 -315.058627 25.8573 BFGS: 147 11:10:49 -315.598872 25.7149 BFGS: 148 11:10:49 -316.134990 25.5348 BFGS: 149 11:10:49 -316.666404 25.3298 BFGS: 150 11:10:49 -317.192664 25.0932 BFGS: 151 11:10:49 -317.711647 24.8376 BFGS: 152 11:10:49 -318.220834 24.5696 BFGS: 153 11:10:49 -318.722737 24.2658 BFGS: 154 11:10:49 -319.215469 23.9444 BFGS: 155 11:10:49 -319.701719 23.5979 BFGS: 156 11:10:49 -320.178251 23.2234 BFGS: 157 11:10:50 -320.646498 22.8242 BFGS: 158 11:10:50 -321.101591 22.4306 BFGS: 159 11:10:50 -321.547788 22.0064 BFGS: 160 11:10:51 -321.980202 21.5893 BFGS: 161 11:10:51 -322.402588 21.1513 BFGS: 162 11:10:52 -322.811485 20.7169 BFGS: 163 11:10:52 -323.210665 20.2595 BFGS: 164 11:10:53 -323.595912 19.8166 BFGS: 165 11:10:53 -323.972128 19.3535 BFGS: 166 11:10:54 -324.331916 18.9333 BFGS: 167 11:10:54 -324.687015 18.4569 BFGS: 168 11:10:54 -325.025211 18.0408 BFGS: 169 11:10:55 -325.359527 17.5653 BFGS: 170 11:10:55 -325.679680 17.1483 BFGS: 171 11:10:56 -325.995698 16.6865 BFGS: 172 11:10:56 -326.299980 16.2719 BFGS: 173 11:10:57 -326.599786 15.8280 BFGS: 174 11:10:57 -326.891450 15.4091 BFGS: 175 11:10:58 -327.177309 14.9840 BFGS: 176 11:10:59 -327.456556 14.5825 BFGS: 177 11:10:59 -327.731123 14.1767 BFGS: 178 11:11:00 -328.000460 13.7879 BFGS: 179 11:11:00 -328.265995 13.3988 BFGS: 180 11:11:00 -328.527464 13.0235 BFGS: 181 11:11:01 -328.785690 12.6540 BFGS: 182 11:11:01 -329.041709 12.2881 BFGS: 183 11:11:01 -329.294261 11.9422 BFGS: 184 11:11:02 -329.545553 11.5893 BFGS: 185 11:11:02 -329.795145 11.2485 BFGS: 186 11:11:02 -330.044400 10.9064 BFGS: 187 11:11:03 -330.292767 10.5876 BFGS: 188 11:11:03 -330.545087 10.2458 BFGS: 189 11:11:04 -330.797703 9.9134 BFGS: 190 11:11:04 -331.044422 9.6601 BFGS: 191 11:11:04 -331.287639 9.4516 BFGS: 192 11:11:04 -331.533787 9.2103 BFGS: 193 11:11:04 -331.789579 8.8896 BFGS: 194 11:11:04 -332.047375 8.6460 BFGS: 195 11:11:05 -332.309830 8.3573 BFGS: 196 11:11:05 -332.575938 8.1741 BFGS: 197 11:11:05 -332.850087 8.3293 BFGS: 198 11:11:06 -333.128771 8.5833 BFGS: 199 11:11:06 -333.425633 8.5293 BFGS: 200 11:11:07 -333.722322 8.6189 BFGS: 201 11:11:08 -334.029675 8.7957 BFGS: 202 11:11:08 -334.345580 8.9124 BFGS: 203 11:11:09 -334.670659 9.0315 BFGS: 204 11:11:09 -335.005233 9.1257 BFGS: 205 11:11:09 -335.349772 9.2084 BFGS: 206 11:11:10 -335.704367 9.2753 BFGS: 207 11:11:10 -336.069020 9.3186 BFGS: 208 11:11:10 -336.444155 9.3571 BFGS: 209 11:11:10 -336.829496 9.3842 BFGS: 210 11:11:11 -337.225371 9.3993 BFGS: 211 11:11:11 -337.631931 9.4043 BFGS: 212 11:11:11 -338.049252 9.3960 BFGS: 213 11:11:12 -338.477222 9.3778 BFGS: 214 11:11:12 -338.915876 9.3499 BFGS: 215 11:11:12 -339.365221 9.3129 BFGS: 216 11:11:13 -339.825249 9.2674 BFGS: 217 11:11:13 -340.295946 9.2140 BFGS: 218 11:11:14 -340.777492 9.1532 BFGS: 219 11:11:14 -341.273712 9.0780 BFGS: 220 11:11:15 -341.782177 9.0005 BFGS: 221 11:11:15 -342.303643 8.9081 BFGS: 222 11:11:15 -342.834653 8.8190 BFGS: 223 11:11:16 -343.376036 8.7213 BFGS: 224 11:11:16 -343.927639 8.6218 BFGS: 225 11:11:17 -344.489810 8.5176 BFGS: 226 11:11:17 -345.061687 8.4110 BFGS: 227 11:11:17 -345.644134 8.3097 BFGS: 228 11:11:18 -346.236187 8.1918 BFGS: 229 11:11:18 -346.838454 8.0753 BFGS: 230 11:11:18 -347.451560 7.9567 BFGS: 231 11:11:19 -348.075908 7.8326 BFGS: 232 11:11:19 -348.710462 7.9597 BFGS: 233 11:11:19 -349.355355 8.1145 BFGS: 234 11:11:19 -350.010626 8.2719 BFGS: 235 11:11:20 -350.676731 8.4362 BFGS: 236 11:11:20 -351.355136 8.5997 BFGS: 237 11:11:20 -352.044045 8.7659 BFGS: 238 11:11:21 -352.743874 8.9440 BFGS: 239 11:11:21 -353.453901 9.1156 BFGS: 240 11:11:21 -354.175306 9.3022 BFGS: 241 11:11:21 -354.907090 9.4797 BFGS: 242 11:11:22 -355.650261 9.6603 BFGS: 243 11:11:22 -356.404947 9.8439 BFGS: 244 11:11:22 -357.171730 10.0329 BFGS: 245 11:11:23 -357.952509 10.2262 BFGS: 246 11:11:23 -358.748667 10.4204 BFGS: 247 11:11:23 -359.556425 10.6178 BFGS: 248 11:11:24 -360.376173 10.8184 BFGS: 249 11:11:24 -361.208187 11.0223 BFGS: 250 11:11:24 -362.052753 11.2295 BFGS: 251 11:11:25 -362.910169 11.4402 BFGS: 252 11:11:25 -363.780723 11.6545 BFGS: 253 11:11:25 -364.664704 11.8723 BFGS: 254 11:11:25 -365.562402 12.0939 BFGS: 255 11:11:26 -366.474112 12.3191 BFGS: 256 11:11:26 -367.400132 12.5482 BFGS: 257 11:11:26 -368.340768 12.7812 BFGS: 258 11:11:27 -369.296331 13.0182 BFGS: 259 11:11:27 -370.267140 13.2592 BFGS: 260 11:11:27 -371.253519 13.5044 BFGS: 261 11:11:27 -372.255803 13.7538 BFGS: 262 11:11:28 -373.274456 14.0123 BFGS: 263 11:11:28 -374.309549 14.2707 BFGS: 264 11:11:28 -375.361473 14.5333 BFGS: 265 11:11:28 -376.430886 14.8005 BFGS: 266 11:11:28 -377.518048 15.0723 BFGS: 267 11:11:29 -378.623302 15.3490 BFGS: 268 11:11:29 -379.747008 15.6304 BFGS: 269 11:11:29 -380.889546 15.9168 BFGS: 270 11:11:29 -382.051310 16.2082 BFGS: 271 11:11:29 -383.232706 16.5048 BFGS: 272 11:11:30 -384.434151 16.8066 BFGS: 273 11:11:30 -385.656072 17.1136 BFGS: 274 11:11:30 -386.898904 17.4261 BFGS: 275 11:11:30 -388.163092 17.7441 BFGS: 276 11:11:30 -389.449188 18.0757 BFGS: 277 11:11:30 -390.757486 18.4049 BFGS: 278 11:11:31 -392.088631 18.7379 BFGS: 279 11:11:31 -393.446851 19.0799 BFGS: 280 11:11:31 -394.828884 19.4465 BFGS: 281 11:11:31 -396.241903 19.8020 BFGS: 282 11:11:32 -397.677552 20.1633 BFGS: 283 11:11:32 -399.137072 20.5305 BFGS: 284 11:11:32 -400.621493 20.9040 BFGS: 285 11:11:33 -402.131571 21.2837 BFGS: 286 11:11:33 -403.668053 21.6699 BFGS: 287 11:11:33 -405.231684 22.0627 BFGS: 288 11:11:34 -406.823107 22.4622 BFGS: 289 11:11:34 -408.442649 22.8686 BFGS: 290 11:11:35 -410.091681 23.2905 BFGS: 291 11:11:35 -411.769832 23.7107 BFGS: 292 11:11:36 -413.478511 24.1380 BFGS: 293 11:11:36 -415.218168 24.5726 BFGS: 294 11:11:36 -416.989531 25.0143 BFGS: 295 11:11:37 -418.794240 25.4880 BFGS: 296 11:11:37 -420.632375 25.9619 BFGS: 297 11:11:38 -422.503835 26.4655 BFGS: 298 11:11:38 -424.407803 26.9369 BFGS: 299 11:11:39 -426.348423 27.4163 BFGS: 300 11:11:39 -428.325249 27.9032 BFGS: 301 11:11:40 -430.338881 28.4051 BFGS: 302 11:11:40 -432.389521 28.9070 BFGS: 303 11:11:41 -434.478250 29.4292 BFGS: 304 11:11:41 -436.603777 29.9576 BFGS: 305 11:11:42 -438.770661 30.4893 BFGS: 306 11:11:42 -440.977202 31.0204 BFGS: 307 11:11:43 -443.224139 31.5586 BFGS: 308 11:11:43 -445.512162 32.1036 BFGS: 309 11:11:44 -447.841999 32.6553 BFGS: 310 11:11:44 -450.214960 33.2261 BFGS: 311 11:11:45 -452.631926 33.7910 BFGS: 312 11:11:45 -455.091896 34.3616 BFGS: 313 11:11:46 -457.598194 34.9638 BFGS: 314 11:11:46 -460.149054 35.5697 BFGS: 315 11:11:47 -462.750626 36.1580 BFGS: 316 11:11:47 -465.398564 36.7508 BFGS: 317 11:11:48 -468.095778 37.3782 BFGS: 318 11:11:48 -470.844001 37.9826 BFGS: 319 11:11:48 -473.644252 38.5901 BFGS: 320 11:11:49 -476.494536 39.2324 BFGS: 321 11:11:49 -479.394393 39.8542 BFGS: 322 11:11:49 -482.345069 40.4731 BFGS: 323 11:11:50 -485.348755 41.1171 BFGS: 324 11:11:50 -488.395479 41.7267 BFGS: 325 11:11:51 -491.501195 42.3565 BFGS: 326 11:11:51 -494.662837 42.9648 BFGS: 327 11:11:51 -497.884476 43.6007 BFGS: 328 11:11:51 -501.157503 44.2059 BFGS: 329 11:11:52 -504.505712 44.8094 BFGS: 330 11:11:52 -507.914168 45.4148 BFGS: 331 11:11:52 -511.383680 46.0149 BFGS: 332 11:11:53 -514.921055 46.6068 BFGS: 333 11:11:53 -518.528881 47.1925 BFGS: 334 11:11:54 -522.209233 47.7720 BFGS: 335 11:11:54 -525.955177 48.3436 BFGS: 336 11:11:54 -529.705218 48.9206 BFGS: 337 11:11:55 -533.451241 49.4755 BFGS: 338 11:11:55 -537.146860 49.9942 BFGS: 339 11:11:55 -540.824142 50.4957 BFGS: 340 11:11:55 -544.490811 51.0198 BFGS: 341 11:11:56 -548.152544 51.4967 BFGS: 342 11:11:56 -551.803695 51.9697 BFGS: 343 11:11:56 -555.458910 52.4241 BFGS: 344 11:11:56 -559.119294 52.8708 BFGS: 345 11:11:57 -562.792461 53.3197 BFGS: 346 11:11:57 -566.485192 53.7841 BFGS: 347 11:11:58 -570.217938 54.2217 BFGS: 348 11:11:58 -573.989012 54.6503 BFGS: 349 11:11:58 -577.793212 55.0785 BFGS: 350 11:11:58 -581.645446 55.5070 BFGS: 351 11:11:59 -585.549488 55.9605 BFGS: 352 11:11:59 -589.518122 56.3840 BFGS: 353 11:11:59 -593.549850 56.8447 BFGS: 354 11:11:59 -597.673772 57.2728 BFGS: 355 11:12:00 -601.875498 57.7052 BFGS: 356 11:12:00 -606.165522 58.1430 BFGS: 357 11:12:00 -610.554900 58.5868 BFGS: 358 11:12:00 -615.063622 59.0185 BFGS: 359 11:12:00 -619.685452 59.4347 BFGS: 360 11:12:01 -624.416977 59.8384 BFGS: 361 11:12:01 -629.288532 60.2235 BFGS: 362 11:12:01 -634.312560 60.5905 BFGS: 363 11:12:01 -639.402356 60.9361 BFGS: 364 11:12:02 -644.513965 61.2719 BFGS: 365 11:12:02 -649.617015 61.5212 BFGS: 366 11:12:02 -654.756501 61.7027 BFGS: 367 11:12:03 -659.890913 61.8207 BFGS: 368 11:12:03 -665.042434 61.8992 BFGS: 369 11:12:03 -670.183904 61.8768 BFGS: 370 11:12:03 -675.338673 61.7803 BFGS: 371 11:12:04 -680.501504 61.6009 BFGS: 372 11:12:04 -685.656370 61.3258 BFGS: 373 11:12:04 -690.817670 60.9518 BFGS: 374 11:12:04 -695.974049 60.4992 BFGS: 375 11:12:05 -701.108610 59.9230 BFGS: 376 11:12:05 -706.276658 59.2337 BFGS: 377 11:12:05 -711.439495 58.4546 BFGS: 378 11:12:06 -716.614287 57.5474 BFGS: 379 11:12:06 -721.816060 56.5291 BFGS: 380 11:12:06 -727.080090 55.4223 BFGS: 381 11:12:07 -732.410163 54.2169 BFGS: 382 11:12:07 -737.574082 53.0001 BFGS: 383 11:12:07 -742.463690 51.8593 BFGS: 384 11:12:08 -747.073646 50.8010 BFGS: 385 11:12:08 -751.435519 49.8273 BFGS: 386 11:12:08 -755.555354 48.9638 BFGS: 387 11:12:08 -759.476028 48.2372 BFGS: 388 11:12:09 -763.223931 47.5962 BFGS: 389 11:12:09 -766.851838 47.0405 BFGS: 390 11:12:10 -770.358801 46.5954 BFGS: 391 11:12:10 -773.799336 46.1833 BFGS: 392 11:12:10 -777.214246 45.7954 BFGS: 393 11:12:11 -780.606942 45.4299 BFGS: 394 11:12:11 -783.999170 45.0854 BFGS: 395 11:12:11 -787.407801 44.6453 BFGS: 396 11:12:11 -790.706699 44.2475 BFGS: 397 11:12:12 -793.989635 43.7889 BFGS: 398 11:12:12 -797.178174 43.3573 BFGS: 399 11:12:12 -800.359166 42.9901 BFGS: 400 11:12:13 -803.472102 42.6496 BFGS: 401 11:12:13 -806.592633 42.4315 BFGS: 402 11:12:14 -809.731784 42.2799 BFGS: 403 11:12:14 -812.928518 42.2763 BFGS: 404 11:12:15 -816.168122 42.3164 BFGS: 405 11:12:15 -819.455480 42.5248 BFGS: 406 11:12:16 -822.805013 42.7595 BFGS: 407 11:12:16 -826.186958 43.0583 BFGS: 408 11:12:17 -829.611322 43.4217 BFGS: 409 11:12:17 -833.055944 43.8242 BFGS: 410 11:12:17 -836.514143 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48.4233 BFGS: 711 11:14:13 -1469.820310 46.7347 BFGS: 712 11:14:13 -1471.085634 42.3197 BFGS: 713 11:14:14 -1472.895367 35.9813 BFGS: 714 11:14:14 -1473.768380 32.3855 BFGS: 715 11:14:14 -1474.448090 30.5426 BFGS: 716 11:14:14 -1475.054391 29.1792 BFGS: 717 11:14:15 -1475.605078 28.4118 BFGS: 718 11:14:15 -1476.111227 27.7868 BFGS: 719 11:14:15 -1476.569483 27.4419 BFGS: 720 11:14:15 -1476.978798 27.0153 BFGS: 721 11:14:15 -1477.327581 26.7260 BFGS: 722 11:14:15 -1477.615820 26.2217 BFGS: 723 11:14:16 -1477.825985 25.8099 BFGS: 724 11:14:16 -1477.932861 24.8760 BFGS: 725 11:14:16 -1477.982515 24.9229 BFGS: 726 11:14:16 -1478.090007 24.6759 BFGS: 727 11:14:16 -1478.126682 24.9472 BFGS: 728 11:14:17 -1478.146145 25.0178 BFGS: 729 11:14:17 -1478.161871 25.1644 BFGS: 730 11:14:17 -1478.179192 25.2317 BFGS: 731 11:14:18 -1478.192569 25.2202 BFGS: 732 11:14:18 -1478.200063 24.9844 BFGS: 733 11:14:18 -1478.203358 24.7596 BFGS: 734 11:14:19 -1478.204991 24.5635 BFGS: 735 11:14:19 -1478.205671 24.4767 BFGS: 736 11:14:19 -1478.205997 24.4002 BFGS: 737 11:14:19 -1478.206112 24.3910 BFGS: 738 11:14:20 -1478.206257 24.3823 BFGS: 739 11:14:20 -1478.206299 24.3880 BFGS: 740 11:14:20 -1478.206323 24.3882 BFGS: 741 11:14:20 -1478.206335 24.3847 BFGS: 742 11:14:21 -1478.206341 24.3784 BFGS: 743 11:14:21 -1478.206343 24.3721 BFGS: 744 11:14:21 -1478.206344 24.3668 BFGS: 745 11:14:21 -1478.206345 24.3632 BFGS: 746 11:14:22 -1478.206345 24.3601 BFGS: 747 11:14:22 -1478.206345 24.3589 BFGS: 748 11:14:22 -1478.206345 24.3568 BFGS: 749 11:14:22 -1478.206345 24.3561 BFGS: 750 11:14:23 -1478.206345 24.3541 BFGS: 751 11:14:23 -1478.206346 24.3522 BFGS: 752 11:14:23 -1478.206347 24.3495 BFGS: 753 11:14:23 -1478.206350 24.3465 BFGS: 754 11:14:24 -1478.206357 24.3427 BFGS: 755 11:14:24 -1478.206375 24.3381 BFGS: 756 11:14:24 -1478.206422 24.3326 BFGS: 757 11:14:24 -1478.206543 24.3259 BFGS: 758 11:14:24 -1478.206860 24.3178 BFGS: 759 11:14:24 -1478.207684 24.3079 BFGS: 760 11:14:25 -1478.209838 24.2948 BFGS: 761 11:14:25 -1478.215460 24.2757 BFGS: 762 11:14:25 -1478.230134 24.2421 BFGS: 763 11:14:25 -1478.268340 24.1615 BFGS: 764 11:14:26 -1478.366611 23.9999 BFGS: 765 11:14:26 -1478.619155 23.8414 BFGS: 766 11:14:26 -1479.237087 23.5483 BFGS: 767 11:14:26 -1480.664334 22.1832 BFGS: 768 11:14:27 -1483.080195 19.0184 BFGS: 769 11:14:27 -1485.306908 16.1418 BFGS: 770 11:14:27 -1487.058977 13.3614 BFGS: 771 11:14:28 -1488.472818 9.7829 BFGS: 772 11:14:28 -1489.481452 5.8329 BFGS: 773 11:14:28 -1489.899207 2.8313 BFGS: 774 11:14:29 -1489.909323 2.5326 BFGS: 775 11:14:29 -1489.911218 2.4280 BFGS: 776 11:14:29 -1489.911743 2.3785 BFGS: 777 11:14:29 -1489.912044 2.3544 BFGS: 778 11:14:30 -1489.912128 2.3634 BFGS: 779 11:14:30 -1489.912455 2.3930 BFGS: 780 11:14:30 -1489.913368 2.4646 BFGS: 781 11:14:31 -1489.915513 2.5603 BFGS: 782 11:14:31 -1489.921051 2.6875 BFGS: 783 11:14:31 -1489.933384 2.7947 BFGS: 784 11:14:32 -1489.961928 2.8275 BFGS: 785 11:14:32 -1490.004725 2.8980 BFGS: 786 11:14:32 -1490.044271 1.9430 BFGS: 787 11:14:33 -1490.058901 0.5797 BFGS: 788 11:14:33 -1490.060680 0.0734 BFGS: 789 11:14:33 -1490.060739 0.0192 BFGS: 790 11:14:33 -1490.060740 0.0080 BFGS: 791 11:14:33 -1490.060741 0.0027 BFGS: 792 11:14:34 -1490.060741 0.0005 BFGS: 793 11:14:34 -1490.060741 0.0002 BFGS: 794 11:14:34 -1490.060741 0.0000 BFGS: 795 11:14:35 -1490.060741 0.0000 BFGS: 796 11:14:35 -1490.060741 0.0000 BFGS: 797 11:14:35 -1490.060741 0.0000 BFGS: 798 11:14:36 -1490.060741 0.0000 BFGS: 799 11:14:36 -1490.060741 0.0000 BFGS: 800 11:14:37 -1490.060741 0.0000 Minimization converged after 800 steps. Maximum force component: 6.942591063239385e-09 eV/Angstrom Maximum stress component: 4.3360488251214737e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.31934135 0.25 0.49115312] [0.18065865 0.75 0.99115312] [0.68065865 0.75 0.50884688] [0.81934135 0.25 0.00884688] [0.63440515 0.25 0.81047834] [0.86559485 0.75 0.31047834] [0.36559485 0.75 0.18952166] [0.13440515 0.25 0.68952166] [0.57733328 0.25 0.57901161] [0.92266672 0.75 0.07901161] [0.42266672 0.75 0.42098839] [0.07733328 0.25 0.92098839] [0.47391552 0.25 0.13794646] [0.02608448 0.75 0.63794646] [0.52608448 0.75 0.86205354] [0.97391552 0.25 0.36205354] [0.5183031 0.25 0.36090088] [0.9816969 0.75 0.86090088] [0.4816969 0.75 0.63909912] [0.0183031 0.25 0.13909912] [0.4282229 0.25 0.91512671] [0.0717771 0.75 0.41512671] [0.5717771 0.75 0.08487329] [0.9282229 0.25 0.58487329] [0.19789733 0.25 0.254004 ] [0.30210267 0.75 0.754004 ] [0.80210267 0.75 0.745996 ] [0.69789733 0.25 0.245996 ]] cellpar = Cell([[6.726459885641457, -3.8452263094131766e-35, 0.0], [-2.4773678328231293e-35, 1.4291136829249529, 0.0], [0.0, 0.0, 4.27651980296184]]) forces = [[-3.25534084e-10 1.86093762e-45 -1.77682289e-09] [ 3.25534084e-10 1.44303605e-28 -1.77682289e-09] [ 3.25534084e-10 -1.86093762e-45 1.77682289e-09] [-3.25534084e-10 -1.44303605e-28 1.77682289e-09] [-1.02668092e-09 1.44303605e-28 -3.46466210e-09] [ 1.02668092e-09 -5.86909093e-45 -3.46466210e-09] [ 1.02668092e-09 -1.44303605e-28 3.46466210e-09] [-1.02668092e-09 2.88607210e-28 3.46466210e-09] [ 1.05873988e-09 1.44303605e-28 -3.48012072e-09] [-1.05873988e-09 2.88607210e-28 -3.48012072e-09] [-1.05873988e-09 -1.44303605e-28 3.48012072e-09] [ 1.05873988e-09 -2.88607210e-28 3.48012072e-09] [-6.94259106e-09 3.96877916e-44 -9.22468928e-10] [ 6.94259106e-09 2.88607210e-28 -9.22468928e-10] [ 6.94259106e-09 -3.96877916e-44 9.22468928e-10] [-6.94259106e-09 2.88607210e-28 9.22468928e-10] [-1.78661342e-09 4.32910815e-28 -3.81660324e-09] [ 1.78661342e-09 -1.44303605e-28 -3.81660324e-09] [ 1.78661342e-09 4.32910815e-28 3.81660324e-09] [-1.78661342e-09 1.44303605e-28 3.81660324e-09] [ 2.87427263e-09 -2.88607210e-28 3.87177681e-09] [-2.87427263e-09 4.32910815e-28 3.87177681e-09] [-2.87427263e-09 -2.88607210e-28 -3.87177681e-09] [ 2.87427263e-09 -1.44303605e-28 -3.87177681e-09] [ 5.62198837e-09 7.21518025e-29 -1.52904293e-09] [-5.62198837e-09 3.60759012e-28 -1.52904293e-09] [-5.62198837e-09 -7.21518025e-29 1.52904293e-09] [ 5.62198837e-09 -2.16455407e-28 1.52904293e-09]] stress = [ 1.13537475e-10 -4.33604883e-10 2.71788187e-10 0.00000000e+00 0.00000000e+00 -3.28251781e-31] energy per atom = -53.216455031275316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0