element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_tP16_113_c_2e_e_c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.6297', '0.8371494', '0.32828496', '0.59927801', '0.25757886', '0.28369644', '0.14334272', '0.96324473', '0.14512603', '0.17962943'] Parameter values for parameter set 1: ['6.3928', '0.71211363', '0.58495361', '0.86178516', '0.12575112', '0.20191296', '0.22423945', '0.53886507', '0.12757891', '0.42678617'] Parameter values for parameter set 2: ['5.8625', '0.79084009', '0.33420596', '0.60894013', '0.24676683', '0.28506519', '0.13447484', '0.96084431', '0.13873182', '0.18096575'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.32828496] [0.25757886 0.75757886 0.28369644] [0.14334272 0.64334272 0.96324473] [0.14512603 0.64512603 0.17962943] [0. 0.5 0.59927801]] spacegroup = 113 cell = [[5.6297, 0, 0], [0, 5.6297, 0], [0, 0, 4.7129]] ========================================= Step Time Energy fmax BFGS: 0 15:56:36 -83.901688 88.747200 BFGS: 1 15:56:36 -97.825440 32.771294 BFGS: 2 15:56:36 -101.107097 37.385715 BFGS: 3 15:56:36 -98.919822 43.599380 BFGS: 4 15:56:36 -104.473013 18.517667 BFGS: 5 15:56:36 -98.277675 70.401052 BFGS: 6 15:56:36 -105.443591 6.328189 BFGS: 7 15:56:37 -105.831788 3.992904 BFGS: 8 15:56:37 -106.237443 3.796477 BFGS: 9 15:56:37 -106.598267 5.762470 BFGS: 10 15:56:37 -106.976849 8.276360 BFGS: 11 15:56:37 -107.347892 11.398264 BFGS: 12 15:56:37 -107.729572 14.916943 BFGS: 13 15:56:37 -108.136301 18.736361 BFGS: 14 15:56:37 -108.589740 22.762638 BFGS: 15 15:56:38 -109.130497 26.880100 BFGS: 16 15:56:38 -109.827360 30.903576 BFGS: 17 15:56:38 -110.799903 34.480708 BFGS: 18 15:56:38 -112.260133 37.047316 BFGS: 19 15:56:38 -114.557064 37.961482 BFGS: 20 15:56:38 -118.089717 37.157390 BFGS: 21 15:56:38 -122.684910 35.691907 BFGS: 22 15:56:38 -126.901953 34.119644 BFGS: 23 15:56:39 -129.008091 27.218917 BFGS: 24 15:56:39 -130.928362 21.076014 BFGS: 25 15:56:39 -132.993398 20.098006 BFGS: 26 15:56:39 -135.251656 21.312093 BFGS: 27 15:56:39 -137.583813 23.444878 BFGS: 28 15:56:39 -139.939105 26.081355 BFGS: 29 15:56:39 -142.292473 28.797118 BFGS: 30 15:56:39 -144.672760 30.321041 BFGS: 31 15:56:39 -146.999475 29.366886 BFGS: 32 15:56:39 -149.442128 28.477012 BFGS: 33 15:56:39 -151.877063 39.960369 BFGS: 34 15:56:39 -154.338327 52.376866 BFGS: 35 15:56:39 -156.980209 64.257658 BFGS: 36 15:56:40 -160.302996 72.599065 BFGS: 37 15:56:40 -163.503049 59.360356 BFGS: 38 15:56:40 -165.865937 45.242618 BFGS: 39 15:56:40 -166.992345 22.763385 BFGS: 40 15:56:40 -167.952419 23.913609 BFGS: 41 15:56:40 -168.519643 24.756133 BFGS: 42 15:56:40 -168.978026 23.424757 BFGS: 43 15:56:40 -169.336802 22.040146 BFGS: 44 15:56:40 -169.623809 20.958640 BFGS: 45 15:56:41 -169.858071 20.292397 BFGS: 46 15:56:41 -170.067284 19.964170 BFGS: 47 15:56:41 -170.280424 19.771460 BFGS: 48 15:56:41 -170.529561 19.587394 BFGS: 49 15:56:41 -170.845119 19.352130 BFGS: 50 15:56:41 -171.251194 18.981564 BFGS: 51 15:56:41 -171.767815 18.345197 BFGS: 52 15:56:41 -172.420345 17.249307 BFGS: 53 15:56:41 -173.109199 15.765621 BFGS: 54 15:56:41 -173.722606 14.273804 BFGS: 55 15:56:41 -174.307712 12.851957 BFGS: 56 15:56:41 -174.863637 11.509005 BFGS: 57 15:56:41 -175.611946 12.975694 BFGS: 58 15:56:42 -177.009402 17.120456 BFGS: 59 15:56:42 -178.534682 21.170762 BFGS: 60 15:56:42 -180.027957 24.302806 BFGS: 61 15:56:42 -181.348938 24.356510 BFGS: 62 15:56:42 -181.943214 28.863183 BFGS: 63 15:56:42 -182.287823 27.617741 BFGS: 64 15:56:42 -182.532805 25.726943 BFGS: 65 15:56:42 -182.922276 22.126782 BFGS: 66 15:56:42 -183.209749 19.732026 BFGS: 67 15:56:42 -183.624331 15.576908 BFGS: 68 15:56:42 -183.912700 13.177870 BFGS: 69 15:56:42 -184.162407 12.151713 BFGS: 70 15:56:42 -184.394287 11.231905 BFGS: 71 15:56:43 -184.612730 10.374759 BFGS: 72 15:56:43 -184.820021 9.559928 BFGS: 73 15:56:43 -185.016768 8.779051 BFGS: 74 15:56:43 -185.203543 8.029418 BFGS: 75 15:56:43 -185.380635 7.313099 BFGS: 76 15:56:43 -185.548447 6.634672 BFGS: 77 15:56:43 -185.708378 6.001711 BFGS: 78 15:56:43 -185.859339 5.431705 BFGS: 79 15:56:43 -186.003651 4.931121 BFGS: 80 15:56:43 -186.141626 4.519495 BFGS: 81 15:56:44 -186.273309 4.206842 BFGS: 82 15:56:44 -186.399623 4.418391 BFGS: 83 15:56:44 -186.520656 4.987083 BFGS: 84 15:56:44 -186.637176 5.577619 BFGS: 85 15:56:44 -186.749740 6.177328 BFGS: 86 15:56:44 -186.859770 6.775796 BFGS: 87 15:56:44 -186.967017 7.393681 BFGS: 88 15:56:44 -187.072787 7.977929 BFGS: 89 15:56:44 -187.176620 8.563423 BFGS: 90 15:56:45 -187.280355 9.128775 BFGS: 91 15:56:45 -187.382844 9.699146 BFGS: 92 15:56:45 -187.485065 10.253600 BFGS: 93 15:56:45 -187.587195 10.796680 BFGS: 94 15:56:45 -187.689546 11.325161 BFGS: 95 15:56:45 -187.792626 11.848567 BFGS: 96 15:56:45 -187.896872 12.354293 BFGS: 97 15:56:45 -188.030670 12.765178 BFGS: 98 15:56:45 -188.155606 13.163286 BFGS: 99 15:56:45 -188.280900 13.626128 BFGS: 100 15:56:46 -188.416104 13.967794 BFGS: 101 15:56:46 -188.581529 14.344727 BFGS: 102 15:56:46 -188.743913 14.628800 BFGS: 103 15:56:46 -188.912893 14.869205 BFGS: 104 15:56:46 -189.094127 15.022246 BFGS: 105 15:56:46 -189.283873 15.186998 BFGS: 106 15:56:46 -189.483397 15.313710 BFGS: 107 15:56:47 -189.692443 15.421962 BFGS: 108 15:56:47 -189.911017 15.508527 BFGS: 109 15:56:47 -190.139595 15.567705 BFGS: 110 15:56:47 -190.377150 15.617327 BFGS: 111 15:56:47 -190.623953 15.649065 BFGS: 112 15:56:47 -190.881053 15.666583 BFGS: 113 15:56:47 -191.149113 15.650240 BFGS: 114 15:56:47 -191.427323 15.643093 BFGS: 115 15:56:48 -191.717828 15.584603 BFGS: 116 15:56:48 -192.022147 15.542128 BFGS: 117 15:56:48 -192.336257 15.486342 BFGS: 118 15:56:48 -192.660615 15.434058 BFGS: 119 15:56:48 -192.995777 15.357877 BFGS: 120 15:56:48 -193.340993 15.279476 BFGS: 121 15:56:49 -193.697424 15.187547 BFGS: 122 15:56:49 -194.063949 15.094118 BFGS: 123 15:56:49 -194.441521 14.994380 BFGS: 124 15:56:49 -194.831743 14.880329 BFGS: 125 15:56:49 -195.233787 14.770124 BFGS: 126 15:56:49 -195.647017 14.655301 BFGS: 127 15:56:49 -196.071961 14.536572 BFGS: 128 15:56:49 -196.508934 14.416558 BFGS: 129 15:56:49 -196.958137 14.292085 BFGS: 130 15:56:50 -197.419924 14.165351 BFGS: 131 15:56:50 -197.894662 14.036929 BFGS: 132 15:56:50 -198.382760 13.915248 BFGS: 133 15:56:50 -198.884901 13.777848 BFGS: 134 15:56:50 -199.401582 13.651415 BFGS: 135 15:56:50 -199.932885 13.523639 BFGS: 136 15:56:50 -200.479469 13.392468 BFGS: 137 15:56:50 -201.041940 13.261535 BFGS: 138 15:56:50 -201.622195 13.132108 BFGS: 139 15:56:50 -202.219227 13.001954 BFGS: 140 15:56:51 -202.834375 12.869088 BFGS: 141 15:56:51 -203.467751 12.745828 BFGS: 142 15:56:51 -204.120801 12.617430 BFGS: 143 15:56:51 -204.793245 12.492341 BFGS: 144 15:56:51 -205.485910 12.369704 BFGS: 145 15:56:51 -206.199555 12.249535 BFGS: 146 15:56:51 -206.935409 12.122018 BFGS: 147 15:56:51 -207.694957 12.012423 BFGS: 148 15:56:51 -208.478690 11.897326 BFGS: 149 15:56:51 -209.287019 11.790738 BFGS: 150 15:56:51 -210.120868 11.685353 BFGS: 151 15:56:51 -210.980993 11.582818 BFGS: 152 15:56:51 -211.869108 11.464777 BFGS: 153 15:56:51 -212.787607 11.364797 BFGS: 154 15:56:51 -213.735225 11.272983 BFGS: 155 15:56:51 -214.713230 11.185189 BFGS: 156 15:56:52 -215.723203 11.101157 BFGS: 157 15:56:52 -216.766276 11.020918 BFGS: 158 15:56:52 -217.844189 10.945954 BFGS: 159 15:56:52 -218.959497 10.890379 BFGS: 160 15:56:52 -220.113889 10.819741 BFGS: 161 15:56:52 -221.306232 10.755430 BFGS: 162 15:56:52 -222.538335 10.789937 BFGS: 163 15:56:52 -223.813517 11.160204 BFGS: 164 15:56:52 -225.133793 11.549546 BFGS: 165 15:56:52 -226.499754 11.934193 BFGS: 166 15:56:52 -227.911861 12.339102 BFGS: 167 15:56:52 -229.372761 12.750272 BFGS: 168 15:56:52 -230.882791 13.173453 BFGS: 169 15:56:52 -232.444413 13.622546 BFGS: 170 15:56:52 -234.060068 14.105584 BFGS: 171 15:56:53 -235.733258 14.611109 BFGS: 172 15:56:53 -237.466789 15.108840 BFGS: 173 15:56:53 -239.260914 15.609360 BFGS: 174 15:56:53 -241.116339 16.116747 BFGS: 175 15:56:53 -243.034588 16.641642 BFGS: 176 15:56:53 -245.017560 17.200682 BFGS: 177 15:56:53 -247.068815 17.761951 BFGS: 178 15:56:53 -249.188717 18.344660 BFGS: 179 15:56:53 -251.381149 18.954078 BFGS: 180 15:56:53 -253.646805 19.559877 BFGS: 181 15:56:53 -255.987096 20.174039 BFGS: 182 15:56:53 -258.402739 20.806548 BFGS: 183 15:56:53 -260.896429 21.453830 BFGS: 184 15:56:53 -263.468430 22.103352 BFGS: 185 15:56:54 -266.120194 22.792925 BFGS: 186 15:56:54 -268.852776 23.460571 BFGS: 187 15:56:54 -271.666075 24.150854 BFGS: 188 15:56:54 -274.560908 24.830542 BFGS: 189 15:56:54 -277.536757 25.513975 BFGS: 190 15:56:54 -280.594659 26.237380 BFGS: 191 15:56:54 -283.736922 26.946548 BFGS: 192 15:56:54 -286.959002 27.629600 BFGS: 193 15:56:54 -290.259730 28.308348 BFGS: 194 15:56:54 -293.640006 29.002995 BFGS: 195 15:56:54 -297.099630 29.674091 BFGS: 196 15:56:54 -300.635348 30.338999 BFGS: 197 15:56:54 -304.249746 31.029966 BFGS: 198 15:56:55 -307.943088 31.681528 BFGS: 199 15:56:55 -311.717039 32.365659 BFGS: 200 15:56:55 -315.578911 33.018952 BFGS: 201 15:56:55 -319.520576 33.644785 BFGS: 202 15:56:55 -323.546285 34.270477 BFGS: 203 15:56:55 -327.660933 34.918691 BFGS: 204 15:56:55 -331.864652 35.569785 BFGS: 205 15:56:55 -336.160021 36.193199 BFGS: 206 15:56:55 -340.545633 36.814761 BFGS: 207 15:56:55 -345.021449 37.418299 BFGS: 208 15:56:56 -349.587813 38.022052 BFGS: 209 15:56:56 -354.237132 38.575586 BFGS: 210 15:56:56 -358.968632 39.136166 BFGS: 211 15:56:56 -363.775541 39.660720 BFGS: 212 15:56:56 -368.653086 40.106454 BFGS: 213 15:56:56 -373.588777 40.481984 BFGS: 214 15:56:56 -378.569832 40.769552 BFGS: 215 15:56:56 -383.584137 40.960204 BFGS: 216 15:56:56 -388.618205 41.081292 BFGS: 217 15:56:56 -393.651505 41.020307 BFGS: 218 15:56:56 -398.666556 40.842737 BFGS: 219 15:56:57 -403.644482 40.451720 BFGS: 220 15:56:57 -408.560173 39.898590 BFGS: 221 15:56:57 -413.397306 39.109006 BFGS: 222 15:56:57 -418.129873 38.108099 BFGS: 223 15:56:57 -422.747261 36.795881 BFGS: 224 15:56:57 -427.202690 35.350195 BFGS: 225 15:56:58 -431.514976 33.452552 BFGS: 226 15:56:58 -435.617364 31.601711 BFGS: 227 15:56:58 -439.541516 29.233440 BFGS: 228 15:56:58 -443.234247 26.759973 BFGS: 229 15:56:59 -446.711652 25.629169 BFGS: 230 15:56:59 -449.960140 26.512846 BFGS: 231 15:56:59 -452.983109 29.217758 BFGS: 232 15:57:00 -455.794470 33.252543 BFGS: 233 15:57:00 -458.412427 35.540705 BFGS: 234 15:57:00 -460.872505 40.293251 BFGS: 235 15:57:01 -463.203227 41.043329 BFGS: 236 15:57:01 -465.023984 45.470308 BFGS: 237 15:57:01 -466.877964 46.052013 BFGS: 238 15:57:01 -468.490047 48.536277 BFGS: 239 15:57:01 -470.090514 49.785913 BFGS: 240 15:57:02 -471.659213 51.353947 BFGS: 241 15:57:02 -473.224950 53.232678 BFGS: 242 15:57:02 -474.824100 53.779736 BFGS: 243 15:57:02 -477.184103 59.515739 BFGS: 244 15:57:03 -479.511168 62.707767 BFGS: 245 15:57:03 -482.390130 59.784251 BFGS: 246 15:57:03 -485.690578 57.035398 BFGS: 247 15:57:03 -489.402199 52.222967 BFGS: 248 15:57:04 -493.380931 47.787741 BFGS: 249 15:57:04 -497.624967 42.789950 BFGS: 250 15:57:04 -502.129590 37.736569 BFGS: 251 15:57:04 -506.449937 49.315954 BFGS: 252 15:57:05 -512.451279 28.375204 BFGS: 253 15:57:05 -517.879776 29.802329 BFGS: 254 15:57:05 -523.227228 31.338687 BFGS: 255 15:57:05 -528.407539 39.078216 BFGS: 256 15:57:06 -533.373000 63.213045 BFGS: 257 15:57:06 -538.132800 88.374373 BFGS: 258 15:57:06 -542.729697 114.383565 BFGS: 259 15:57:06 -547.128572 140.432081 BFGS: 260 15:57:07 -551.403796 166.609588 BFGS: 261 15:57:07 -555.525943 192.111011 BFGS: 262 15:57:07 -559.579331 217.337455 BFGS: 263 15:57:07 -563.516735 241.289187 BFGS: 264 15:57:08 -567.420358 264.610318 BFGS: 265 15:57:08 -571.231233 286.226899 BFGS: 266 15:57:08 -575.046858 307.109097 BFGS: 267 15:57:08 -578.746715 325.712479 BFGS: 268 15:57:08 -582.489645 343.302050 BFGS: 269 15:57:09 -586.091193 358.799536 BFGS: 270 15:57:09 -589.747055 372.347890 BFGS: 271 15:57:09 -593.218334 384.266522 BFGS: 272 15:57:09 -596.715156 392.483848 BFGS: 273 15:57:09 -600.074386 400.955219 BFGS: 274 15:57:09 -603.420199 403.996151 BFGS: 275 15:57:10 -606.661588 408.753832 BFGS: 276 15:57:10 -609.823890 407.100530 BFGS: 277 15:57:10 -612.910152 406.991485 BFGS: 278 15:57:10 -615.913549 401.827407 BFGS: 279 15:57:10 -618.879639 397.256372 BFGS: 280 15:57:11 -621.782421 389.453285 BFGS: 281 15:57:11 -624.663477 381.452169 BFGS: 282 15:57:11 -627.498893 371.423688 BFGS: 283 15:57:11 -630.321680 360.849593 BFGS: 284 15:57:12 -633.111063 349.030621 BFGS: 285 15:57:12 -635.877159 336.467313 BFGS: 286 15:57:12 -638.604108 322.881726 BFGS: 287 15:57:12 -641.287120 308.422060 BFGS: 288 15:57:12 -643.916198 293.055369 BFGS: 289 15:57:12 -646.483260 276.728497 BFGS: 290 15:57:13 -648.975094 259.372279 BFGS: 291 15:57:13 -651.386338 240.930748 BFGS: 292 15:57:13 -653.696503 221.226875 BFGS: 293 15:57:13 -655.912046 200.076241 BFGS: 294 15:57:13 -658.024257 177.189347 BFGS: 295 15:57:14 -660.043276 152.103659 BFGS: 296 15:57:14 -661.974396 123.914264 BFGS: 297 15:57:14 -663.850759 90.413685 BFGS: 298 15:57:14 -665.715429 44.247755 BFGS: 299 15:57:15 -666.624587 20.140408 BFGS: 300 15:57:15 -667.554064 12.958506 BFGS: 301 15:57:15 -667.959093 7.990368 BFGS: 302 15:57:15 -668.149768 7.433292 BFGS: 303 15:57:15 -668.204967 2.635078 BFGS: 304 15:57:16 -668.221234 1.211908 BFGS: 305 15:57:16 -668.225307 1.972504 BFGS: 306 15:57:16 -668.228727 2.333416 BFGS: 307 15:57:16 -668.231359 2.016378 BFGS: 308 15:57:16 -668.232436 1.493181 BFGS: 309 15:57:17 -668.232949 1.085195 BFGS: 310 15:57:17 -668.233446 0.864116 BFGS: 311 15:57:17 -668.234373 0.916913 BFGS: 312 15:57:17 -668.235441 1.039096 BFGS: 313 15:57:17 -668.237109 1.135834 BFGS: 314 15:57:18 -668.239799 1.161836 BFGS: 315 15:57:18 -668.244246 1.030863 BFGS: 316 15:57:18 -668.249682 0.844715 BFGS: 317 15:57:19 -668.254050 0.423112 BFGS: 318 15:57:19 -668.255331 0.202201 BFGS: 319 15:57:19 -668.255476 0.101513 BFGS: 320 15:57:20 -668.255506 0.042843 BFGS: 321 15:57:20 -668.255509 0.015861 BFGS: 322 15:57:20 -668.255509 0.002495 BFGS: 323 15:57:21 -668.255509 0.000209 BFGS: 324 15:57:21 -668.255509 0.000022 BFGS: 325 15:57:21 -668.255509 0.000003 BFGS: 326 15:57:21 -668.255509 0.000001 BFGS: 327 15:57:22 -668.255509 0.000000 BFGS: 328 15:57:22 -668.255509 0.000000 BFGS: 329 15:57:22 -668.255509 0.000000 BFGS: 330 15:57:23 -668.255509 0.000000 Minimization converged after 330 steps. Maximum force component: 2.4062955861279922e-09 eV/Angstrom Maximum stress component: 1.7289189371102665e-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 = [[5.51575748e-32 5.00000000e-01 3.24624596e-01] [5.00000000e-01 4.82017552e-32 6.75375404e-01] [2.63805599e-01 7.63805599e-01 1.77959479e-01] [7.36194401e-01 2.36194401e-01 1.77959479e-01] [7.63805599e-01 7.36194401e-01 8.22040521e-01] [2.36194401e-01 2.63805599e-01 8.22040521e-01] [1.14016220e-01 6.14016220e-01 7.37483606e-01] [8.85983780e-01 3.85983780e-01 7.37483606e-01] [6.14016220e-01 8.85983780e-01 2.62516394e-01] [3.85983780e-01 1.14016220e-01 2.62516394e-01] [2.50635983e-01 7.50635983e-01 9.04694817e-01] [7.49364017e-01 2.49364017e-01 9.04694817e-01] [7.50635983e-01 7.49364017e-01 9.53051828e-02] [2.49364017e-01 2.50635983e-01 9.53051828e-02] [3.73547702e-32 5.00000000e-01 5.72472401e-01] [5.00000000e-01 3.65668488e-32 4.27527599e-01]] cellpar = Cell([[1.8539397367118384, 8.14405976615251e-35, 3.7596560576680485e-36], [-1.2539530110803793e-35, 1.8539397367117993, -3.9538394358897663e-17], [1.2959820576631556e-36, -2.5468533801642264e-17, 5.41762939396404]]) forces = [[ 5.85000232e-30 1.07734558e-26 -2.29171381e-09] [ 5.48213945e-46 -1.07734558e-26 2.29171381e-09] [-1.70469611e-10 -1.70469611e-10 1.01568999e-10] [ 1.70469611e-10 1.70469611e-10 1.01568999e-10] [-1.70469611e-10 1.70469611e-10 -1.01568999e-10] [ 1.70469611e-10 -1.70469611e-10 -1.01568999e-10] [-1.74119861e-10 -1.74119861e-10 7.03945619e-10] [ 1.74119861e-10 1.74119861e-10 7.03945619e-10] [-1.74119861e-10 1.74119861e-10 -7.03945619e-10] [ 1.74119861e-10 -1.74119861e-10 -7.03945619e-10] [-8.18400442e-11 -8.18400442e-11 -2.40629559e-09] [ 8.18400442e-11 8.18400442e-11 -2.40629559e-09] [-8.18400442e-11 8.18400442e-11 2.40629559e-09] [ 8.18400442e-11 -8.18400442e-11 2.40629559e-09] [-5.85000232e-30 -2.51646226e-27 5.35298184e-10] [ 8.77500347e-30 2.51646226e-27 -5.35298184e-10]] stress = [-1.72891894e-10 -1.72891894e-10 -2.30719432e-11 -1.00868533e-26 -4.71245025e-31 2.61593538e-47] energy per atom = -41.765969341611964 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.58495361] [0.12575112 0.62575112 0.20191296] [0.22423945 0.72423945 0.53886507] [0.12757891 0.62757891 0.42678617] [0. 0.5 0.86178516]] spacegroup = 113 cell = [[6.3928, 0, 0], [0, 6.3928, 0], [0, 0, 4.5524]] ========================================= Step Time Energy fmax BFGS: 0 15:57:25 -81.821506 115.180985 BFGS: 1 15:57:25 -94.865147 39.793283 BFGS: 2 15:57:25 -97.868854 61.476756 BFGS: 3 15:57:25 -100.168813 44.664799 BFGS: 4 15:57:25 -101.616903 23.376017 BFGS: 5 15:57:26 -103.984919 13.974088 BFGS: 6 15:57:26 -104.878877 4.888114 BFGS: 7 15:57:26 -105.340915 3.383027 BFGS: 8 15:57:26 -106.229731 3.649377 BFGS: 9 15:57:26 -107.231393 7.691481 BFGS: 10 15:57:26 -108.435888 10.404481 BFGS: 11 15:57:26 -109.990617 11.974284 BFGS: 12 15:57:26 -112.137087 12.935490 BFGS: 13 15:57:26 -115.248725 13.550907 BFGS: 14 15:57:26 -119.212181 13.886770 BFGS: 15 15:57:26 -123.805546 14.142170 BFGS: 16 15:57:26 -128.006932 14.792173 BFGS: 17 15:57:26 -130.355836 16.516562 BFGS: 18 15:57:27 -133.046119 22.468769 BFGS: 19 15:57:27 -136.196719 32.017755 BFGS: 20 15:57:27 -142.253363 36.471558 BFGS: 21 15:57:27 -149.238018 35.189371 BFGS: 22 15:57:27 -156.278270 27.610122 BFGS: 23 15:57:27 -161.323478 10.282920 BFGS: 24 15:57:27 -162.514132 8.305783 BFGS: 25 15:57:27 -163.073680 9.645515 BFGS: 26 15:57:27 -163.575545 10.635443 BFGS: 27 15:57:27 -164.082058 10.723805 BFGS: 28 15:57:27 -164.612576 11.181504 BFGS: 29 15:57:27 -165.169692 11.568585 BFGS: 30 15:57:27 -165.750856 12.310987 BFGS: 31 15:57:27 -166.342465 13.203348 BFGS: 32 15:57:27 -166.936891 14.256470 BFGS: 33 15:57:27 -167.530269 15.361126 BFGS: 34 15:57:27 -168.121732 16.488594 BFGS: 35 15:57:27 -168.710495 17.600603 BFGS: 36 15:57:27 -169.298921 18.669592 BFGS: 37 15:57:27 -169.887601 19.684620 BFGS: 38 15:57:27 -170.477858 20.631733 BFGS: 39 15:57:27 -171.068858 21.749621 BFGS: 40 15:57:27 -171.659234 23.277382 BFGS: 41 15:57:27 -172.240687 24.774983 BFGS: 42 15:57:28 -172.802012 26.184526 BFGS: 43 15:57:28 -173.327661 27.932357 BFGS: 44 15:57:28 -173.804686 29.480080 BFGS: 45 15:57:28 -174.231557 30.785780 BFGS: 46 15:57:28 -174.620962 31.871428 BFGS: 47 15:57:28 -174.989234 32.798439 BFGS: 48 15:57:28 -175.348940 33.625059 BFGS: 49 15:57:28 -175.706636 34.373870 BFGS: 50 15:57:28 -176.065630 35.079451 BFGS: 51 15:57:28 -176.427371 35.731648 BFGS: 52 15:57:28 -176.792708 36.342858 BFGS: 53 15:57:28 -177.160222 36.894077 BFGS: 54 15:57:28 -177.531757 37.430494 BFGS: 55 15:57:28 -177.905892 37.876311 BFGS: 56 15:57:28 -178.283140 38.292375 BFGS: 57 15:57:28 -178.662544 38.629226 BFGS: 58 15:57:28 -179.044219 38.914303 BFGS: 59 15:57:28 -179.427401 39.120163 BFGS: 60 15:57:28 -179.811880 39.256828 BFGS: 61 15:57:28 -180.196926 39.307319 BFGS: 62 15:57:28 -180.582440 39.271939 BFGS: 63 15:57:28 -180.967058 39.135696 BFGS: 64 15:57:28 -181.350560 38.912735 BFGS: 65 15:57:28 -181.731166 38.544349 BFGS: 66 15:57:28 -182.109298 38.067379 BFGS: 67 15:57:28 -182.483383 37.417281 BFGS: 68 15:57:28 -182.851284 36.652596 BFGS: 69 15:57:28 -183.212821 35.679648 BFGS: 70 15:57:28 -183.566623 34.514961 BFGS: 71 15:57:28 -183.911702 33.104933 BFGS: 72 15:57:28 -184.247424 31.419037 BFGS: 73 15:57:28 -184.574038 29.391226 BFGS: 74 15:57:28 -184.894232 26.937901 BFGS: 75 15:57:29 -185.215674 23.879843 BFGS: 76 15:57:29 -185.560898 19.859995 BFGS: 77 15:57:29 -185.964251 14.876897 BFGS: 78 15:57:29 -186.410502 12.556835 BFGS: 79 15:57:29 -186.950818 11.387368 BFGS: 80 15:57:29 -187.554596 10.150019 BFGS: 81 15:57:29 -188.193942 8.859106 BFGS: 82 15:57:29 -188.800545 8.268366 BFGS: 83 15:57:29 -189.365907 8.562352 BFGS: 84 15:57:29 -189.898215 8.917834 BFGS: 85 15:57:29 -190.402501 9.167224 BFGS: 86 15:57:29 -190.882111 9.324710 BFGS: 87 15:57:29 -191.338233 9.399921 BFGS: 88 15:57:29 -191.774393 9.389724 BFGS: 89 15:57:29 -192.188850 9.300566 BFGS: 90 15:57:29 -192.580457 9.103171 BFGS: 91 15:57:29 -192.948704 8.792415 BFGS: 92 15:57:29 -193.291348 8.329710 BFGS: 93 15:57:29 -193.605810 7.679049 BFGS: 94 15:57:29 -193.887138 6.760719 BFGS: 95 15:57:29 -194.127875 5.441275 BFGS: 96 15:57:29 -194.294841 4.431036 BFGS: 97 15:57:29 -194.388816 2.977224 BFGS: 98 15:57:29 -194.433489 3.662613 BFGS: 99 15:57:29 -194.495201 4.108503 BFGS: 100 15:57:29 -194.548492 3.885445 BFGS: 101 15:57:29 -194.596770 3.231344 BFGS: 102 15:57:29 -194.663295 3.301674 BFGS: 103 15:57:29 -194.724588 3.102302 BFGS: 104 15:57:29 -194.787017 2.996684 BFGS: 105 15:57:29 -194.850368 2.900583 BFGS: 106 15:57:30 -194.915420 2.824584 BFGS: 107 15:57:30 -194.984919 2.707379 BFGS: 108 15:57:30 -195.055654 2.771701 BFGS: 109 15:57:30 -195.130793 2.849389 BFGS: 110 15:57:30 -195.209809 2.905355 BFGS: 111 15:57:30 -195.295026 2.939653 BFGS: 112 15:57:30 -195.384002 2.965155 BFGS: 113 15:57:30 -195.477432 2.976977 BFGS: 114 15:57:30 -195.575805 2.967144 BFGS: 115 15:57:30 -195.678523 2.950859 BFGS: 116 15:57:30 -195.784931 2.931649 BFGS: 117 15:57:30 -195.895232 2.892028 BFGS: 118 15:57:30 -196.010382 2.851867 BFGS: 119 15:57:30 -196.130200 2.802308 BFGS: 120 15:57:30 -196.253287 2.760436 BFGS: 121 15:57:30 -196.379957 2.714413 BFGS: 122 15:57:30 -196.510226 2.666512 BFGS: 123 15:57:30 -196.645405 2.614961 BFGS: 124 15:57:30 -196.784811 2.554451 BFGS: 125 15:57:30 -196.927734 2.499698 BFGS: 126 15:57:30 -197.074864 2.441423 BFGS: 127 15:57:30 -197.226025 2.385212 BFGS: 128 15:57:30 -197.381348 2.327138 BFGS: 129 15:57:30 -197.541668 2.268331 BFGS: 130 15:57:30 -197.706501 2.196621 BFGS: 131 15:57:30 -197.879025 2.134775 BFGS: 132 15:57:30 -198.056999 2.070665 BFGS: 133 15:57:31 -198.239586 2.011330 BFGS: 134 15:57:31 -198.427025 1.953163 BFGS: 135 15:57:31 -198.619514 1.896217 BFGS: 136 15:57:31 -198.817243 1.840253 BFGS: 137 15:57:31 -199.020405 1.843117 BFGS: 138 15:57:31 -199.229202 1.893156 BFGS: 139 15:57:31 -199.444029 1.954189 BFGS: 140 15:57:31 -199.665619 2.019961 BFGS: 141 15:57:31 -199.895201 2.083320 BFGS: 142 15:57:31 -200.131522 2.142064 BFGS: 143 15:57:31 -200.374615 2.202095 BFGS: 144 15:57:31 -200.624769 2.264474 BFGS: 145 15:57:31 -200.882242 2.329099 BFGS: 146 15:57:31 -201.147400 2.398661 BFGS: 147 15:57:31 -201.420650 2.467914 BFGS: 148 15:57:31 -201.702078 2.539877 BFGS: 149 15:57:31 -201.992391 2.619694 BFGS: 150 15:57:31 -202.291668 2.697060 BFGS: 151 15:57:31 -202.600107 2.777377 BFGS: 152 15:57:31 -202.918054 2.860614 BFGS: 153 15:57:31 -203.245871 2.946904 BFGS: 154 15:57:31 -203.584669 3.052914 BFGS: 155 15:57:31 -203.935389 3.157466 BFGS: 156 15:57:31 -204.298148 3.270710 BFGS: 157 15:57:31 -204.673594 3.369427 BFGS: 158 15:57:31 -205.061279 3.486747 BFGS: 159 15:57:32 -205.463441 3.608299 BFGS: 160 15:57:32 -205.878971 3.733955 BFGS: 161 15:57:32 -206.310325 3.865137 BFGS: 162 15:57:32 -206.757351 3.998236 BFGS: 163 15:57:32 -207.219205 4.124963 BFGS: 164 15:57:32 -207.696381 4.257427 BFGS: 165 15:57:32 -208.190025 4.403901 BFGS: 166 15:57:32 -208.700504 4.545271 BFGS: 167 15:57:32 -209.228247 4.693018 BFGS: 168 15:57:32 -209.773889 4.846375 BFGS: 169 15:57:32 -210.338144 5.005570 BFGS: 170 15:57:32 -210.921753 5.170834 BFGS: 171 15:57:32 -211.525488 5.342400 BFGS: 172 15:57:32 -212.150160 5.520520 BFGS: 173 15:57:32 -212.796669 5.720327 BFGS: 174 15:57:33 -213.467698 5.920123 BFGS: 175 15:57:33 -214.163031 6.120425 BFGS: 176 15:57:33 -214.882875 6.328184 BFGS: 177 15:57:33 -215.628323 6.543641 BFGS: 178 15:57:33 -216.400427 6.767483 BFGS: 179 15:57:33 -217.201418 7.018999 BFGS: 180 15:57:33 -218.032515 7.262299 BFGS: 181 15:57:33 -218.894367 7.538977 BFGS: 182 15:57:33 -219.789236 7.799742 BFGS: 183 15:57:33 -220.717017 8.071051 BFGS: 184 15:57:33 -221.678988 8.353308 BFGS: 185 15:57:33 -222.676568 8.652717 BFGS: 186 15:57:33 -223.711491 8.956225 BFGS: 187 15:57:33 -224.786476 9.293262 BFGS: 188 15:57:33 -225.902380 9.636276 BFGS: 189 15:57:33 -227.060968 9.974775 BFGS: 190 15:57:33 -228.263850 10.337103 BFGS: 191 15:57:34 -229.515095 10.730431 BFGS: 192 15:57:34 -230.814798 11.121838 BFGS: 193 15:57:34 -232.164554 11.519171 BFGS: 194 15:57:34 -233.565962 11.932167 BFGS: 195 15:57:34 -235.022732 12.379057 BFGS: 196 15:57:34 -236.537197 12.856334 BFGS: 197 15:57:34 -238.112669 13.320155 BFGS: 198 15:57:34 -239.749524 13.823786 BFGS: 199 15:57:34 -241.454174 14.344953 BFGS: 200 15:57:34 -243.225445 14.880464 BFGS: 201 15:57:34 -245.067693 15.443491 BFGS: 202 15:57:34 -246.985780 16.001057 BFGS: 203 15:57:34 -248.977277 16.576665 BFGS: 204 15:57:34 -251.045714 17.170928 BFGS: 205 15:57:34 -253.195453 17.834528 BFGS: 206 15:57:34 -255.429868 18.494905 BFGS: 207 15:57:34 -257.751370 19.143889 BFGS: 208 15:57:35 -260.162573 19.817344 BFGS: 209 15:57:35 -262.665962 20.511308 BFGS: 210 15:57:35 -265.265770 21.250967 BFGS: 211 15:57:35 -267.963215 21.981620 BFGS: 212 15:57:35 -270.763057 22.748966 BFGS: 213 15:57:35 -273.669658 23.559797 BFGS: 214 15:57:35 -276.683347 24.345859 BFGS: 215 15:57:35 -279.809082 25.175644 BFGS: 216 15:57:35 -283.048072 26.001824 BFGS: 217 15:57:35 -286.402216 26.853354 BFGS: 218 15:57:35 -289.875000 27.727560 BFGS: 219 15:57:35 -293.470410 28.610839 BFGS: 220 15:57:35 -297.189564 29.510856 BFGS: 221 15:57:35 -301.033780 30.399305 BFGS: 222 15:57:35 -305.006699 31.323615 BFGS: 223 15:57:36 -309.113224 32.230162 BFGS: 224 15:57:36 -313.355167 33.135042 BFGS: 225 15:57:36 -317.732159 34.072682 BFGS: 226 15:57:36 -322.251318 34.976330 BFGS: 227 15:57:36 -326.917114 35.876366 BFGS: 228 15:57:36 -331.734339 36.784062 BFGS: 229 15:57:36 -336.708024 37.703042 BFGS: 230 15:57:36 -341.844362 38.645022 BFGS: 231 15:57:36 -347.149840 39.598086 BFGS: 232 15:57:36 -352.625231 40.543726 BFGS: 233 15:57:36 -358.281512 41.508649 BFGS: 234 15:57:36 -364.120522 42.422503 BFGS: 235 15:57:36 -370.153476 43.348421 BFGS: 236 15:57:37 -376.370531 44.258068 BFGS: 237 15:57:37 -382.768531 45.098791 BFGS: 238 15:57:37 -389.345909 45.943113 BFGS: 239 15:57:37 -396.064233 46.603337 BFGS: 240 15:57:37 -402.940118 47.186652 BFGS: 241 15:57:37 -409.888379 47.543741 BFGS: 242 15:57:37 -416.894309 47.582524 BFGS: 243 15:57:37 -423.880795 47.242349 BFGS: 244 15:57:37 -430.754038 46.480630 BFGS: 245 15:57:37 -437.431358 45.185940 BFGS: 246 15:57:37 -443.835597 43.234856 BFGS: 247 15:57:38 -449.924653 40.638968 BFGS: 248 15:57:38 -455.599200 37.239987 BFGS: 249 15:57:38 -460.823417 33.066685 BFGS: 250 15:57:38 -465.396549 27.920242 BFGS: 251 15:57:38 -469.455083 21.675829 BFGS: 252 15:57:38 -472.252073 15.387919 BFGS: 253 15:57:38 -474.493077 14.452309 BFGS: 254 15:57:38 -475.479662 17.060129 BFGS: 255 15:57:38 -475.791573 17.822464 BFGS: 256 15:57:38 -476.829178 21.125550 BFGS: 257 15:57:39 -477.754840 21.770840 BFGS: 258 15:57:39 -478.802797 23.219329 BFGS: 259 15:57:39 -480.009285 23.449570 BFGS: 260 15:57:39 -481.292953 23.571637 BFGS: 261 15:57:39 -482.632466 22.583229 BFGS: 262 15:57:39 -484.025389 21.227730 BFGS: 263 15:57:39 -485.522225 16.368694 BFGS: 264 15:57:39 -486.770719 12.343789 BFGS: 265 15:57:39 -487.990286 8.581461 BFGS: 266 15:57:40 -489.014301 6.906007 BFGS: 267 15:57:40 -490.494290 9.188080 BFGS: 268 15:57:40 -492.133698 16.762096 BFGS: 269 15:57:40 -493.893548 24.506643 BFGS: 270 15:57:40 -495.670786 32.187480 BFGS: 271 15:57:40 -497.375453 39.441660 BFGS: 272 15:57:40 -498.856737 45.526713 BFGS: 273 15:57:41 -500.170540 50.374692 BFGS: 274 15:57:41 -501.390886 54.123314 BFGS: 275 15:57:41 -502.580958 57.003941 BFGS: 276 15:57:41 -503.757943 59.172507 BFGS: 277 15:57:41 -504.948378 61.113210 BFGS: 278 15:57:41 -506.123454 64.001553 BFGS: 279 15:57:41 -507.303832 67.794220 BFGS: 280 15:57:42 -508.516757 73.425747 BFGS: 281 15:57:42 -509.750237 78.450474 BFGS: 282 15:57:42 -511.228035 81.063873 BFGS: 283 15:57:42 -513.113009 77.685672 BFGS: 284 15:57:42 -515.019230 74.912677 BFGS: 285 15:57:42 -518.402338 76.521149 BFGS: 286 15:57:43 -521.717437 76.864201 BFGS: 287 15:57:43 -525.086447 76.742199 BFGS: 288 15:57:43 -528.447091 75.715492 BFGS: 289 15:57:43 -531.813506 73.851378 BFGS: 290 15:57:43 -535.167472 71.258248 BFGS: 291 15:57:43 -538.523997 68.006163 BFGS: 292 15:57:44 -541.872454 66.314990 BFGS: 293 15:57:44 -545.204688 65.230999 BFGS: 294 15:57:44 -548.516506 71.142556 BFGS: 295 15:57:44 -551.807754 76.410349 BFGS: 296 15:57:44 -555.064209 80.592204 BFGS: 297 15:57:44 -558.309561 84.241991 BFGS: 298 15:57:45 -561.493830 86.793876 BFGS: 299 15:57:45 -564.687722 89.038816 BFGS: 300 15:57:45 -567.781531 90.098431 BFGS: 301 15:57:45 -570.917039 91.261600 BFGS: 302 15:57:45 -573.913500 91.139975 BFGS: 303 15:57:46 -576.990616 91.449217 BFGS: 304 15:57:46 -579.912080 90.696321 BFGS: 305 15:57:46 -582.894114 90.166013 BFGS: 306 15:57:46 -585.759894 89.084252 BFGS: 307 15:57:46 -588.632084 87.980804 BFGS: 308 15:57:46 -591.420816 86.760820 BFGS: 309 15:57:47 -594.184582 85.404257 BFGS: 310 15:57:47 -596.873138 84.127689 BFGS: 311 15:57:47 -599.513801 82.761219 BFGS: 312 15:57:47 -602.067496 81.529639 BFGS: 313 15:57:47 -604.550428 80.308021 BFGS: 314 15:57:47 -606.925305 79.262176 BFGS: 315 15:57:47 -609.209140 78.242288 BFGS: 316 15:57:48 -611.362539 77.418108 BFGS: 317 15:57:48 -613.404359 76.689415 BFGS: 318 15:57:48 -615.302437 76.160365 BFGS: 319 15:57:48 -617.087482 75.696246 BFGS: 320 15:57:49 -618.730591 75.451250 BFGS: 321 15:57:49 -620.284130 75.128454 BFGS: 322 15:57:49 -621.721464 75.115884 BFGS: 323 15:57:49 -623.117436 74.698083 BFGS: 324 15:57:49 -624.440175 74.784795 BFGS: 325 15:57:50 -625.772615 73.895430 BFGS: 326 15:57:50 -627.055652 73.894778 BFGS: 327 15:57:50 -628.378536 72.243690 BFGS: 328 15:57:50 -629.656785 71.806820 BFGS: 329 15:57:50 -630.987284 69.143314 BFGS: 330 15:57:50 -632.319571 67.685869 BFGS: 331 15:57:51 -633.794329 63.436724 BFGS: 332 15:57:51 -635.382231 59.758703 BFGS: 333 15:57:51 -637.164480 52.815329 BFGS: 334 15:57:51 -639.007617 45.815376 BFGS: 335 15:57:51 -640.845253 36.436780 BFGS: 336 15:57:52 -642.463345 39.616349 BFGS: 337 15:57:52 -643.758255 37.530750 BFGS: 338 15:57:52 -644.606034 46.345763 BFGS: 339 15:57:52 -645.028041 44.468143 BFGS: 340 15:57:52 -645.358985 53.100917 BFGS: 341 15:57:53 -646.086967 69.313206 BFGS: 342 15:57:53 -647.330151 87.140471 BFGS: 343 15:57:53 -649.411877 103.353744 BFGS: 344 15:57:53 -651.648466 111.758993 BFGS: 345 15:57:54 -654.025654 116.269581 BFGS: 346 15:57:54 -656.470134 118.845172 BFGS: 347 15:57:54 -658.934984 120.219405 BFGS: 348 15:57:54 -661.392815 120.892501 BFGS: 349 15:57:55 -663.853615 120.768961 BFGS: 350 15:57:55 -666.412375 118.790888 BFGS: 351 15:57:55 -669.456372 111.831247 BFGS: 352 15:57:55 -671.949537 101.597522 BFGS: 353 15:57:55 -674.125560 85.695571 BFGS: 354 15:57:56 -676.177351 64.269295 BFGS: 355 15:57:56 -677.919121 30.176818 BFGS: 356 15:57:56 -678.602013 19.017384 BFGS: 357 15:57:56 -679.287361 12.562717 BFGS: 358 15:57:56 -680.454836 26.080651 BFGS: 359 15:57:57 -681.454650 30.133232 BFGS: 360 15:57:57 -682.889063 21.235744 BFGS: 361 15:57:57 -683.841651 16.733948 BFGS: 362 15:57:57 -684.357968 15.813646 BFGS: 363 15:57:57 -684.840248 10.603221 BFGS: 364 15:57:58 -685.254952 7.074066 BFGS: 365 15:57:58 -685.603619 5.284811 BFGS: 366 15:57:58 -685.868340 4.713144 BFGS: 367 15:57:58 -686.065818 4.843459 BFGS: 368 15:57:59 -686.192802 5.811764 BFGS: 369 15:57:59 -686.266471 8.900027 BFGS: 370 15:57:59 -686.302738 7.213974 BFGS: 371 15:57:59 -686.349011 5.283797 BFGS: 372 15:57:59 -686.392041 0.967690 BFGS: 373 15:58:00 -686.396828 0.151723 BFGS: 374 15:58:00 -686.397096 0.041530 BFGS: 375 15:58:00 -686.397104 0.007810 BFGS: 376 15:58:00 -686.397105 0.003248 BFGS: 377 15:58:01 -686.397105 0.000559 BFGS: 378 15:58:01 -686.397105 0.000147 BFGS: 379 15:58:01 -686.397105 0.000029 BFGS: 380 15:58:01 -686.397105 0.000004 BFGS: 381 15:58:02 -686.397105 0.000003 BFGS: 382 15:58:02 -686.397105 0.000001 BFGS: 383 15:58:02 -686.397105 0.000001 BFGS: 384 15:58:02 -686.397105 0.000000 BFGS: 385 15:58:03 -686.397105 0.000000 BFGS: 386 15:58:03 -686.397105 0.000000 BFGS: 387 15:58:03 -686.397105 0.000000 BFGS: 388 15:58:03 -686.397105 0.000000 Minimization converged after 388 steps. Maximum force component: 1.0423228472553822e-08 eV/Angstrom Maximum stress component: 3.691370923423943e-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 = [[1.23246220e-32 5.00000000e-01 8.45442741e-01] [5.00000000e-01 5.39810602e-32 1.54557259e-01] [2.49956449e-01 7.49956449e-01 3.10845954e-05] [7.50043551e-01 2.50043551e-01 3.10845954e-05] [7.49956449e-01 7.50043551e-01 9.99968915e-01] [2.50043551e-01 2.49956449e-01 9.99968915e-01] [2.52168463e-01 7.52168463e-01 6.76792025e-01] [7.47831537e-01 2.47831537e-01 6.76792025e-01] [7.52168463e-01 7.47831537e-01 3.23207975e-01] [2.47831537e-01 2.52168463e-01 3.23207975e-01] [2.47371168e-01 7.47371168e-01 3.97509939e-01] [7.52628832e-01 2.52628832e-01 3.97509939e-01] [7.47371168e-01 7.52628832e-01 6.02490061e-01] [2.52628832e-01 2.47371168e-01 6.02490061e-01] [0.00000000e+00 5.00000000e-01 1.49841048e-01] [5.00000000e-01 1.61137493e-33 8.50158952e-01]] cellpar = Cell([[1.9123345231309246, -8.901506634302793e-35, 2.4224032001266374e-33], [-5.6484413938125e-35, 1.9123345231308664, 3.098192367898714e-17], [3.008220620203073e-33, 6.410593947639442e-17, 4.861473726308038]]) forces = [[-9.26801694e-43 -1.97503776e-26 -1.49776983e-09] [ 9.26801694e-43 1.97503776e-26 1.49776983e-09] [ 4.53646756e-10 4.53646756e-10 1.79963181e-09] [-4.53646756e-10 -4.53646756e-10 1.79963181e-09] [ 4.53646756e-10 -4.53646756e-10 -1.79963181e-09] [-4.53646756e-10 4.53646756e-10 -1.79963181e-09] [-4.32536507e-09 -4.32536507e-09 -2.67888551e-10] [ 4.32536507e-09 4.32536507e-09 -2.67888551e-10] [-4.32536507e-09 4.32536507e-09 2.67888551e-10] [ 4.32536507e-09 -4.32536507e-09 2.67888551e-10] [ 1.04232285e-08 1.04232285e-08 6.20778641e-09] [-1.04232285e-08 -1.04232285e-08 6.20778641e-09] [ 1.04232285e-08 -1.04232285e-08 -6.20778641e-09] [-1.04232285e-08 1.04232285e-08 -6.20778641e-09] [ 1.72475645e-42 3.67610288e-26 2.78731490e-09] [-1.72475645e-42 -3.67610288e-26 -2.78731490e-09]] stress = [3.53266887e-10 3.53266887e-10 3.69137092e-10 2.46016116e-25 1.25757687e-42 7.86073391e-58] energy per atom = -42.899819036545416 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.33420596] [0.24676683 0.74676683 0.28506519] [0.13447484 0.63447484 0.96084431] [0.13873182 0.63873182 0.18096575] [0. 0.5 0.60894013]] spacegroup = 113 cell = [[5.8625, 0, 0], [0, 5.8625, 0], [0, 0, 4.6363]] ========================================= Step Time Energy fmax BFGS: 0 15:58:05 -82.966042 93.747988 BFGS: 1 15:58:05 -96.773576 33.762884 BFGS: 2 15:58:05 -99.266934 58.558741 BFGS: 3 15:58:05 -99.318450 28.826293 BFGS: 4 15:58:05 -104.194543 13.711953 BFGS: 5 15:58:05 -101.874349 40.930760 BFGS: 6 15:58:05 -103.668202 24.035455 BFGS: 7 15:58:05 -105.039087 7.566506 BFGS: 8 15:58:05 -106.099604 3.002820 BFGS: 9 15:58:05 -106.828583 5.674645 BFGS: 10 15:58:05 -107.545582 9.004308 BFGS: 11 15:58:05 -108.198693 13.177643 BFGS: 12 15:58:05 -109.123977 16.218640 BFGS: 13 15:58:05 -110.712200 17.545505 BFGS: 14 15:58:05 -113.047574 17.953362 BFGS: 15 15:58:05 -116.251775 18.081569 BFGS: 16 15:58:05 -120.591836 18.293612 BFGS: 17 15:58:05 -126.371884 18.848841 BFGS: 18 15:58:05 -132.617905 19.872971 BFGS: 19 15:58:05 -137.082762 21.624212 BFGS: 20 15:58:05 -140.850729 26.669419 BFGS: 21 15:58:05 -144.643849 38.978075 BFGS: 22 15:58:05 -147.339829 47.333952 BFGS: 23 15:58:06 -148.611937 47.441573 BFGS: 24 15:58:06 -149.460947 44.177044 BFGS: 25 15:58:06 -150.236375 40.351701 BFGS: 26 15:58:06 -150.998344 36.146058 BFGS: 27 15:58:06 -151.750325 31.602630 BFGS: 28 15:58:06 -152.486408 27.677564 BFGS: 29 15:58:06 -153.209506 25.179101 BFGS: 30 15:58:06 -153.922529 24.264880 BFGS: 31 15:58:06 -154.630699 27.585507 BFGS: 32 15:58:06 -155.336222 30.432340 BFGS: 33 15:58:06 -156.046331 32.982137 BFGS: 34 15:58:06 -156.761235 34.953395 BFGS: 35 15:58:06 -157.489033 36.959873 BFGS: 36 15:58:06 -158.221874 38.013259 BFGS: 37 15:58:06 -158.979356 40.178436 BFGS: 38 15:58:06 -159.735303 40.509458 BFGS: 39 15:58:06 -160.522573 42.357715 BFGS: 40 15:58:06 -161.326882 43.271354 BFGS: 41 15:58:06 -162.162420 44.649262 BFGS: 42 15:58:06 -163.022382 45.955769 BFGS: 43 15:58:06 -163.892662 47.371209 BFGS: 44 15:58:06 -164.795649 48.706879 BFGS: 45 15:58:06 -165.780389 50.189661 BFGS: 46 15:58:07 -166.912965 51.496620 BFGS: 47 15:58:07 -168.291292 52.910008 BFGS: 48 15:58:07 -170.039887 54.138547 BFGS: 49 15:58:07 -172.278762 55.532100 BFGS: 50 15:58:07 -174.685316 56.790333 BFGS: 51 15:58:07 -176.936013 58.003008 BFGS: 52 15:58:07 -178.566000 57.149943 BFGS: 53 15:58:07 -179.950893 54.006873 BFGS: 54 15:58:07 -181.549583 50.415791 BFGS: 55 15:58:07 -183.158367 46.480443 BFGS: 56 15:58:07 -184.329695 41.836723 BFGS: 57 15:58:07 -185.234223 37.985780 BFGS: 58 15:58:07 -185.977476 37.103938 BFGS: 59 15:58:07 -186.604306 35.627272 BFGS: 60 15:58:07 -187.138605 33.849702 BFGS: 61 15:58:07 -187.597132 31.952827 BFGS: 62 15:58:07 -187.994167 30.055464 BFGS: 63 15:58:07 -188.340648 28.222438 BFGS: 64 15:58:07 -188.646647 26.474428 BFGS: 65 15:58:07 -188.920517 24.837497 BFGS: 66 15:58:07 -189.169276 23.313393 BFGS: 67 15:58:07 -189.399489 21.907842 BFGS: 68 15:58:07 -189.615106 20.616188 BFGS: 69 15:58:07 -189.820557 19.432431 BFGS: 70 15:58:07 -190.018745 18.344977 BFGS: 71 15:58:08 -190.212034 17.347086 BFGS: 72 15:58:08 -190.402382 16.435038 BFGS: 73 15:58:08 -190.591188 15.581838 BFGS: 74 15:58:08 -190.779376 14.792104 BFGS: 75 15:58:08 -190.967561 14.052860 BFGS: 76 15:58:08 -191.156271 13.359292 BFGS: 77 15:58:08 -191.345836 13.222595 BFGS: 78 15:58:08 -191.536442 13.159225 BFGS: 79 15:58:08 -191.727851 13.091571 BFGS: 80 15:58:08 -191.922571 13.035065 BFGS: 81 15:58:08 -192.121529 12.980888 BFGS: 82 15:58:08 -192.324706 12.925152 BFGS: 83 15:58:08 -192.534070 12.871193 BFGS: 84 15:58:08 -192.747956 12.815829 BFGS: 85 15:58:08 -192.967602 12.768455 BFGS: 86 15:58:08 -193.194015 12.715911 BFGS: 87 15:58:08 -193.426714 12.661443 BFGS: 88 15:58:08 -193.666726 12.608043 BFGS: 89 15:58:08 -193.913962 12.554526 BFGS: 90 15:58:08 -194.168852 12.501407 BFGS: 91 15:58:08 -194.432601 12.448152 BFGS: 92 15:58:08 -194.706918 12.397518 BFGS: 93 15:58:08 -194.989797 12.341683 BFGS: 94 15:58:08 -195.281758 12.287767 BFGS: 95 15:58:08 -195.583398 12.232521 BFGS: 96 15:58:08 -195.895436 12.178325 BFGS: 97 15:58:09 -196.217254 12.119976 BFGS: 98 15:58:09 -196.549193 12.061914 BFGS: 99 15:58:09 -196.891588 12.002015 BFGS: 100 15:58:09 -197.245042 11.940543 BFGS: 101 15:58:09 -197.609334 11.877833 BFGS: 102 15:58:09 -197.984575 11.812259 BFGS: 103 15:58:09 -198.371038 11.743893 BFGS: 104 15:58:09 -198.769759 11.672230 BFGS: 105 15:58:09 -199.180166 11.597271 BFGS: 106 15:58:09 -199.602882 11.519314 BFGS: 107 15:58:09 -200.037417 11.435964 BFGS: 108 15:58:09 -200.484563 11.348555 BFGS: 109 15:58:09 -200.946039 11.247173 BFGS: 110 15:58:09 -201.422467 11.150612 BFGS: 111 15:58:09 -201.912284 11.045621 BFGS: 112 15:58:09 -202.414727 10.934535 BFGS: 113 15:58:09 -202.930542 10.816818 BFGS: 114 15:58:09 -203.460409 10.692464 BFGS: 115 15:58:10 -204.004317 10.559258 BFGS: 116 15:58:10 -204.561996 10.418730 BFGS: 117 15:58:10 -205.133656 10.267571 BFGS: 118 15:58:10 -205.719002 10.110044 BFGS: 119 15:58:10 -206.318172 9.942048 BFGS: 120 15:58:10 -206.931332 9.764301 BFGS: 121 15:58:10 -207.558655 9.576019 BFGS: 122 15:58:10 -208.200321 9.376892 BFGS: 123 15:58:10 -208.856523 9.166494 BFGS: 124 15:58:10 -209.527468 8.944469 BFGS: 125 15:58:10 -210.213413 8.710484 BFGS: 126 15:58:10 -210.914806 8.463723 BFGS: 127 15:58:10 -211.632900 8.204529 BFGS: 128 15:58:10 -212.367866 7.937363 BFGS: 129 15:58:10 -213.119627 7.932755 BFGS: 130 15:58:10 -213.888140 8.023223 BFGS: 131 15:58:10 -214.674427 8.105050 BFGS: 132 15:58:10 -215.478784 8.203332 BFGS: 133 15:58:11 -216.303578 8.302372 BFGS: 134 15:58:11 -217.148111 8.395384 BFGS: 135 15:58:11 -218.011547 8.479472 BFGS: 136 15:58:11 -218.895450 8.586491 BFGS: 137 15:58:11 -219.800437 8.671416 BFGS: 138 15:58:11 -220.726569 8.758992 BFGS: 139 15:58:11 -221.674262 8.848159 BFGS: 140 15:58:11 -222.644377 8.939438 BFGS: 141 15:58:11 -223.638535 9.043976 BFGS: 142 15:58:11 -224.657079 9.154403 BFGS: 143 15:58:11 -225.701899 9.254328 BFGS: 144 15:58:11 -226.773808 9.364146 BFGS: 145 15:58:11 -227.873771 9.480393 BFGS: 146 15:58:11 -229.003590 9.601324 BFGS: 147 15:58:11 -230.165243 9.727975 BFGS: 148 15:58:11 -231.359278 9.854105 BFGS: 149 15:58:11 -232.587125 9.987569 BFGS: 150 15:58:12 -233.852811 10.151640 BFGS: 151 15:58:12 -235.156584 10.308985 BFGS: 152 15:58:12 -236.500428 10.475942 BFGS: 153 15:58:12 -237.886236 10.661621 BFGS: 154 15:58:12 -239.317682 10.853461 BFGS: 155 15:58:12 -240.795750 11.051332 BFGS: 156 15:58:12 -242.323696 11.293774 BFGS: 157 15:58:12 -243.905777 11.541775 BFGS: 158 15:58:12 -245.542187 11.781421 BFGS: 159 15:58:12 -247.235371 12.038859 BFGS: 160 15:58:12 -248.987973 12.320637 BFGS: 161 15:58:12 -250.807336 12.650993 BFGS: 162 15:58:12 -252.694015 12.983428 BFGS: 163 15:58:13 -254.649685 13.321591 BFGS: 164 15:58:13 -256.679799 13.696099 BFGS: 165 15:58:13 -258.786585 14.075649 BFGS: 166 15:58:13 -260.973060 14.498860 BFGS: 167 15:58:13 -263.244722 14.950163 BFGS: 168 15:58:13 -265.605442 15.445269 BFGS: 169 15:58:13 -268.057596 15.930980 BFGS: 170 15:58:13 -270.605844 16.467293 BFGS: 171 15:58:13 -273.257820 17.034375 BFGS: 172 15:58:13 -276.014630 17.607723 BFGS: 173 15:58:13 -278.878252 18.202638 BFGS: 174 15:58:13 -281.854193 18.874622 BFGS: 175 15:58:13 -284.947945 19.564889 BFGS: 176 15:58:14 -288.163232 20.249272 BFGS: 177 15:58:14 -291.502780 20.980860 BFGS: 178 15:58:14 -294.970758 21.725546 BFGS: 179 15:58:14 -298.571639 22.508079 BFGS: 180 15:58:14 -302.313382 23.373557 BFGS: 181 15:58:14 -306.196405 24.221030 BFGS: 182 15:58:14 -310.227864 25.116303 BFGS: 183 15:58:14 -314.412263 26.003824 BFGS: 184 15:58:15 -318.749360 26.927267 BFGS: 185 15:58:15 -323.241020 27.863760 BFGS: 186 15:58:15 -327.890600 28.816601 BFGS: 187 15:58:15 -332.700177 29.792188 BFGS: 188 15:58:15 -337.670556 30.762163 BFGS: 189 15:58:15 -342.801335 31.733821 BFGS: 190 15:58:15 -348.092978 32.685568 BFGS: 191 15:58:15 -353.538435 33.616684 BFGS: 192 15:58:15 -359.132981 34.531899 BFGS: 193 15:58:15 -364.868130 35.408398 BFGS: 194 15:58:16 -370.734475 36.208458 BFGS: 195 15:58:16 -376.712988 36.900806 BFGS: 196 15:58:16 -382.789598 37.547488 BFGS: 197 15:58:16 -388.940093 38.025841 BFGS: 198 15:58:16 -395.133104 38.353518 BFGS: 199 15:58:16 -401.332725 38.480922 BFGS: 200 15:58:16 -407.494326 38.454934 BFGS: 201 15:58:16 -413.561254 38.225600 BFGS: 202 15:58:16 -419.747921 37.701850 BFGS: 203 15:58:17 -425.926190 36.634091 BFGS: 204 15:58:17 -431.896722 35.538189 BFGS: 205 15:58:17 -437.773496 33.732994 BFGS: 206 15:58:17 -443.443993 31.812726 BFGS: 207 15:58:17 -448.886438 29.291149 BFGS: 208 15:58:17 -454.181628 26.791708 BFGS: 209 15:58:17 -459.117433 26.661091 BFGS: 210 15:58:17 -464.073739 26.776702 BFGS: 211 15:58:18 -468.562691 26.740582 BFGS: 212 15:58:18 -472.647302 26.470819 BFGS: 213 15:58:18 -476.620264 26.623134 BFGS: 214 15:58:18 -480.156144 26.636588 BFGS: 215 15:58:18 -483.588726 27.119399 BFGS: 216 15:58:18 -486.688224 27.418360 BFGS: 217 15:58:18 -489.625096 28.082297 BFGS: 218 15:58:18 -492.067244 29.204211 BFGS: 219 15:58:19 -493.701169 34.553012 BFGS: 220 15:58:19 -494.821469 28.113629 BFGS: 221 15:58:19 -497.306957 26.909919 BFGS: 222 15:58:19 -499.658410 29.314737 BFGS: 223 15:58:19 -501.792831 30.864934 BFGS: 224 15:58:19 -503.767211 30.269182 BFGS: 225 15:58:19 -505.373848 27.595696 BFGS: 226 15:58:19 -506.080416 30.168682 BFGS: 227 15:58:20 -506.409312 40.603459 BFGS: 228 15:58:20 -507.090559 51.303326 BFGS: 229 15:58:20 -507.800112 55.145212 BFGS: 230 15:58:20 -508.612475 55.653312 BFGS: 231 15:58:20 -509.586239 53.702550 BFGS: 232 15:58:20 -510.838051 48.847724 BFGS: 233 15:58:20 -512.476572 40.200575 BFGS: 234 15:58:20 -514.619963 25.435930 BFGS: 235 15:58:21 -517.097645 15.941376 BFGS: 236 15:58:21 -518.982063 12.420318 BFGS: 237 15:58:21 -521.149203 9.518023 BFGS: 238 15:58:21 -521.887189 10.505790 BFGS: 239 15:58:21 -522.238447 11.163516 BFGS: 240 15:58:21 -522.707649 10.458864 BFGS: 241 15:58:21 -523.129913 10.395584 BFGS: 242 15:58:22 -523.578459 8.579192 BFGS: 243 15:58:22 -524.001000 7.411575 BFGS: 244 15:58:22 -524.414559 5.820878 BFGS: 245 15:58:22 -524.704922 3.701133 BFGS: 246 15:58:22 -524.834111 3.196366 BFGS: 247 15:58:22 -524.985065 3.940998 BFGS: 248 15:58:22 -525.076312 3.928966 BFGS: 249 15:58:22 -525.206259 4.347658 BFGS: 250 15:58:23 -525.348338 6.199884 BFGS: 251 15:58:23 -525.477830 8.050641 BFGS: 252 15:58:23 -525.602560 9.767666 BFGS: 253 15:58:23 -525.729692 11.461064 BFGS: 254 15:58:23 -525.863996 13.166910 BFGS: 255 15:58:23 -526.020549 14.862815 BFGS: 256 15:58:23 -526.217263 16.526201 BFGS: 257 15:58:23 -526.486468 18.212298 BFGS: 258 15:58:24 -526.872518 19.839302 BFGS: 259 15:58:24 -527.444048 21.461718 BFGS: 260 15:58:24 -528.306559 22.961064 BFGS: 261 15:58:24 -529.596671 24.350921 BFGS: 262 15:58:24 -531.509929 25.450750 BFGS: 263 15:58:24 -534.281830 26.258135 BFGS: 264 15:58:24 -538.220953 26.567398 BFGS: 265 15:58:24 -542.970313 26.265154 BFGS: 266 15:58:25 -547.784535 25.365661 BFGS: 267 15:58:25 -552.605374 24.024748 BFGS: 268 15:58:25 -557.403957 30.493872 BFGS: 269 15:58:25 -562.217180 40.244456 BFGS: 270 15:58:25 -567.091635 50.316908 BFGS: 271 15:58:25 -572.064545 61.335307 BFGS: 272 15:58:25 -577.048469 73.383129 BFGS: 273 15:58:26 -581.323998 86.213053 BFGS: 274 15:58:26 -586.373645 97.990716 BFGS: 275 15:58:26 -591.223513 111.586368 BFGS: 276 15:58:26 -595.845378 123.354815 BFGS: 277 15:58:26 -599.790054 141.848092 BFGS: 278 15:58:26 -602.474544 145.777780 BFGS: 279 15:58:27 -604.159876 168.838042 BFGS: 280 15:58:27 -605.069318 170.442404 BFGS: 281 15:58:27 -605.879296 175.298328 BFGS: 282 15:58:27 -606.685782 177.960785 BFGS: 283 15:58:27 -607.497623 180.291280 BFGS: 284 15:58:28 -608.295055 182.420466 BFGS: 285 15:58:28 -609.078825 184.031842 BFGS: 286 15:58:28 -609.823749 185.937563 BFGS: 287 15:58:28 -610.540596 187.052032 BFGS: 288 15:58:28 -611.206770 188.723160 BFGS: 289 15:58:29 -611.831957 189.473363 BFGS: 290 15:58:29 -612.406268 190.550237 BFGS: 291 15:58:29 -612.931103 190.844230 BFGS: 292 15:58:29 -613.404668 191.244961 BFGS: 293 15:58:30 -613.828549 190.706925 BFGS: 294 15:58:30 -614.199515 190.467116 BFGS: 295 15:58:30 -614.523455 189.045807 BFGS: 296 15:58:30 -614.794651 188.483194 BFGS: 297 15:58:30 -615.026190 186.221937 BFGS: 298 15:58:31 -615.212220 185.886370 BFGS: 299 15:58:31 -615.367627 182.784462 BFGS: 300 15:58:31 -615.488583 183.652753 BFGS: 301 15:58:31 -615.591777 180.486026 BFGS: 302 15:58:32 -615.668472 182.669019 BFGS: 303 15:58:32 -615.715241 180.418033 BFGS: 304 15:58:32 -615.736238 182.925273 BFGS: 305 15:58:32 -615.745452 182.329456 BFGS: 306 15:58:33 -615.750134 182.678959 BFGS: 307 15:58:33 -615.754512 183.377254 BFGS: 308 15:58:33 -615.756265 183.763748 BFGS: 309 15:58:33 -615.757109 183.961500 BFGS: 310 15:58:33 -615.757432 184.118347 BFGS: 311 15:58:34 -615.757542 184.161726 BFGS: 312 15:58:34 -615.757564 184.217383 BFGS: 313 15:58:34 -615.757657 184.356408 BFGS: 314 15:58:34 -615.757818 184.511440 BFGS: 315 15:58:34 -615.758321 184.810622 BFGS: 316 15:58:35 -615.759547 185.261548 BFGS: 317 15:58:35 -615.762832 186.005584 BFGS: 318 15:58:35 -615.771340 187.185112 BFGS: 319 15:58:35 -615.793695 189.071109 BFGS: 320 15:58:35 -615.852268 192.042074 BFGS: 321 15:58:36 -616.005751 196.456101 BFGS: 322 15:58:36 -616.392297 203.240976 BFGS: 323 15:58:36 -617.455262 212.788693 BFGS: 324 15:58:36 -620.125340 223.769306 BFGS: 325 15:58:36 -625.293386 227.843190 BFGS: 326 15:58:37 -630.408192 224.506186 BFGS: 327 15:58:37 -637.192168 214.386991 BFGS: 328 15:58:37 -640.511521 208.946681 BFGS: 329 15:58:37 -647.027108 194.275996 BFGS: 330 15:58:37 -650.994321 184.504323 BFGS: 331 15:58:38 -656.861429 167.018069 BFGS: 332 15:58:38 -661.626053 150.940357 BFGS: 333 15:58:38 -666.950589 130.409000 BFGS: 334 15:58:38 -671.337953 111.615609 BFGS: 335 15:58:38 -674.707868 95.628169 BFGS: 336 15:58:39 -677.575667 80.313268 BFGS: 337 15:58:39 -680.059362 64.213837 BFGS: 338 15:58:39 -681.847105 50.242197 BFGS: 339 15:58:39 -682.908726 41.182532 BFGS: 340 15:58:39 -683.682537 34.212147 BFGS: 341 15:58:40 -684.332402 27.541706 BFGS: 342 15:58:40 -684.797712 22.754764 BFGS: 343 15:58:40 -685.277175 13.714416 BFGS: 344 15:58:40 -685.441895 14.332662 BFGS: 345 15:58:40 -685.688350 9.325294 BFGS: 346 15:58:41 -686.003198 6.444598 BFGS: 347 15:58:41 -686.284335 4.891232 BFGS: 348 15:58:41 -686.372305 2.339658 BFGS: 349 15:58:41 -686.390522 0.873659 BFGS: 350 15:58:41 -686.394209 0.841552 BFGS: 351 15:58:42 -686.395759 0.709402 BFGS: 352 15:58:42 -686.396981 0.241137 BFGS: 353 15:58:42 -686.397093 0.121032 BFGS: 354 15:58:42 -686.397101 0.057611 BFGS: 355 15:58:42 -686.397104 0.022015 BFGS: 356 15:58:43 -686.397105 0.004070 BFGS: 357 15:58:43 -686.397105 0.002920 BFGS: 358 15:58:43 -686.397105 0.000727 BFGS: 359 15:58:43 -686.397105 0.000317 BFGS: 360 15:58:43 -686.397105 0.000037 BFGS: 361 15:58:44 -686.397105 0.000003 BFGS: 362 15:58:44 -686.397105 0.000001 BFGS: 363 15:58:44 -686.397105 0.000000 BFGS: 364 15:58:44 -686.397105 0.000000 BFGS: 365 15:58:45 -686.397105 0.000000 Minimization converged after 365 steps. Maximum force component: 4.3510106325528894e-09 eV/Angstrom Maximum stress component: 4.304135533237103e-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 = [[2.25521530e-31 5.00000000e-01 3.45442741e-01] [5.00000000e-01 1.18564967e-29 6.54557259e-01] [2.50043551e-01 7.50043551e-01 4.99968915e-01] [7.49956449e-01 2.49956449e-01 4.99968915e-01] [7.50043551e-01 7.49956449e-01 5.00031085e-01] [2.49956449e-01 2.50043551e-01 5.00031085e-01] [2.47831537e-01 7.47831537e-01 8.23207975e-01] [7.52168463e-01 2.52168463e-01 8.23207975e-01] [7.47831537e-01 7.52168463e-01 1.76792025e-01] [2.52168463e-01 2.47831537e-01 1.76792025e-01] [2.52628832e-01 7.52628832e-01 1.02490061e-01] [7.47371168e-01 2.47371168e-01 1.02490061e-01] [7.52628832e-01 7.47371168e-01 8.97509939e-01] [2.47371168e-01 2.52628832e-01 8.97509939e-01] [0.00000000e+00 5.00000000e-01 6.49841048e-01] [5.00000000e-01 1.42058814e-29 3.50158952e-01]] cellpar = Cell([[1.9123345231318125, 1.168125765557667e-34, 6.070700026585889e-35], [-2.97918886622084e-35, 1.9123345231317717, -1.9372194422038664e-17], [8.338916410715413e-35, -4.97449189873861e-17, 4.861473726307145]]) forces = [[-2.47573084e-44 1.47687090e-26 -1.44331707e-09] [ 2.47573084e-44 -1.47687090e-26 1.44331707e-09] [-1.58662491e-10 -1.58662491e-10 -1.67525697e-10] [ 1.58662491e-10 1.58662491e-10 -1.67525697e-10] [-1.58662491e-10 1.58662491e-10 1.67525697e-10] [ 1.58662491e-10 -1.58662491e-10 1.67525697e-10] [ 1.56869928e-09 1.56869928e-09 -2.61418165e-10] [-1.56869928e-09 -1.56869928e-09 -2.61418165e-10] [ 1.56869928e-09 -1.56869928e-09 2.61418165e-10] [-1.56869928e-09 1.56869928e-09 2.61418165e-10] [-4.35101063e-09 -4.35101063e-09 9.81248343e-10] [ 4.35101063e-09 4.35101063e-09 9.81248343e-10] [-4.35101063e-09 4.35101063e-09 -9.81248343e-10] [ 4.35101063e-09 -4.35101063e-09 -9.81248343e-10] [-1.50856594e-29 7.17586018e-27 -7.01282793e-10] [-2.41370551e-29 -7.17586018e-27 7.01282793e-10]] stress = [ 3.41247682e-10 3.41247682e-10 4.30413553e-10 -1.32486095e-25 -2.71530490e-30 9.29801486e-46] energy per atom = -42.89981903654547 =============================================== 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, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1