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 10:53:43 -83.901688 88.7472 BFGS: 1 10:53:43 -97.825440 32.7713 BFGS: 2 10:53:43 -101.107097 37.3857 BFGS: 3 10:53:43 -98.919822 43.5994 BFGS: 4 10:53:43 -104.473013 18.5177 BFGS: 5 10:53:43 -98.277675 70.4011 BFGS: 6 10:53:43 -105.443591 6.3282 BFGS: 7 10:53:43 -105.831788 3.9929 BFGS: 8 10:53:43 -106.237443 3.7965 BFGS: 9 10:53:44 -106.598267 5.7625 BFGS: 10 10:53:44 -106.976849 8.2764 BFGS: 11 10:53:44 -107.347892 11.3983 BFGS: 12 10:53:44 -107.729572 14.9169 BFGS: 13 10:53:44 -108.136301 18.7364 BFGS: 14 10:53:44 -108.589740 22.7626 BFGS: 15 10:53:44 -109.130497 26.8801 BFGS: 16 10:53:44 -109.827360 30.9036 BFGS: 17 10:53:44 -110.799903 34.4807 BFGS: 18 10:53:44 -112.260133 37.0473 BFGS: 19 10:53:44 -114.557064 37.9615 BFGS: 20 10:53:44 -118.089717 37.1574 BFGS: 21 10:53:44 -122.684910 35.6919 BFGS: 22 10:53:44 -126.901953 34.1196 BFGS: 23 10:53:44 -129.008091 27.2189 BFGS: 24 10:53:44 -130.928362 21.0760 BFGS: 25 10:53:44 -132.993398 20.0980 BFGS: 26 10:53:44 -135.251656 21.3121 BFGS: 27 10:53:44 -137.583813 23.4449 BFGS: 28 10:53:44 -139.939105 26.0814 BFGS: 29 10:53:44 -142.292473 28.7971 BFGS: 30 10:53:44 -144.672760 30.3210 BFGS: 31 10:53:44 -146.999475 29.3669 BFGS: 32 10:53:44 -149.442128 28.4770 BFGS: 33 10:53:44 -151.877063 39.9604 BFGS: 34 10:53:45 -154.338327 52.3769 BFGS: 35 10:53:45 -156.980209 64.2577 BFGS: 36 10:53:45 -160.302996 72.5991 BFGS: 37 10:53:45 -163.503049 59.3604 BFGS: 38 10:53:45 -165.865937 45.2426 BFGS: 39 10:53:45 -166.992345 22.7634 BFGS: 40 10:53:45 -167.952419 23.9136 BFGS: 41 10:53:45 -168.519643 24.7561 BFGS: 42 10:53:45 -168.978026 23.4248 BFGS: 43 10:53:45 -169.336802 22.0401 BFGS: 44 10:53:45 -169.623809 20.9586 BFGS: 45 10:53:45 -169.858071 20.2924 BFGS: 46 10:53:45 -170.067284 19.9642 BFGS: 47 10:53:45 -170.280424 19.7715 BFGS: 48 10:53:45 -170.529561 19.5874 BFGS: 49 10:53:45 -170.845119 19.3521 BFGS: 50 10:53:45 -171.251194 18.9816 BFGS: 51 10:53:45 -171.767815 18.3452 BFGS: 52 10:53:45 -172.420345 17.2493 BFGS: 53 10:53:45 -173.109199 15.7656 BFGS: 54 10:53:45 -173.722606 14.2738 BFGS: 55 10:53:45 -174.307712 12.8520 BFGS: 56 10:53:45 -174.863637 11.5090 BFGS: 57 10:53:46 -175.611946 12.9757 BFGS: 58 10:53:46 -177.009402 17.1205 BFGS: 59 10:53:46 -178.534682 21.1708 BFGS: 60 10:53:47 -180.027957 24.3028 BFGS: 61 10:53:47 -181.348938 24.3565 BFGS: 62 10:53:47 -181.943214 28.8632 BFGS: 63 10:53:47 -182.287823 27.6177 BFGS: 64 10:53:48 -182.532805 25.7269 BFGS: 65 10:53:48 -182.922276 22.1268 BFGS: 66 10:53:48 -183.209749 19.7320 BFGS: 67 10:53:49 -183.624331 15.5769 BFGS: 68 10:53:49 -183.912700 13.1779 BFGS: 69 10:53:49 -184.162407 12.1517 BFGS: 70 10:53:49 -184.394287 11.2319 BFGS: 71 10:53:50 -184.612730 10.3748 BFGS: 72 10:53:50 -184.820021 9.5599 BFGS: 73 10:53:50 -185.016768 8.7791 BFGS: 74 10:53:51 -185.203543 8.0294 BFGS: 75 10:53:51 -185.380635 7.3131 BFGS: 76 10:53:51 -185.548447 6.6347 BFGS: 77 10:53:51 -185.708378 6.0017 BFGS: 78 10:53:52 -185.859339 5.4317 BFGS: 79 10:53:52 -186.003651 4.9311 BFGS: 80 10:53:52 -186.141626 4.5195 BFGS: 81 10:53:52 -186.273309 4.2068 BFGS: 82 10:53:53 -186.399623 4.4184 BFGS: 83 10:53:53 -186.520656 4.9871 BFGS: 84 10:53:53 -186.637176 5.5776 BFGS: 85 10:53:53 -186.749740 6.1773 BFGS: 86 10:53:54 -186.859770 6.7758 BFGS: 87 10:53:54 -186.967017 7.3937 BFGS: 88 10:53:54 -187.072787 7.9779 BFGS: 89 10:53:55 -187.176620 8.5634 BFGS: 90 10:53:55 -187.280355 9.1288 BFGS: 91 10:53:55 -187.382844 9.6991 BFGS: 92 10:53:55 -187.485065 10.2536 BFGS: 93 10:53:56 -187.587195 10.7967 BFGS: 94 10:53:56 -187.689546 11.3252 BFGS: 95 10:53:56 -187.792626 11.8486 BFGS: 96 10:53:56 -187.896872 12.3543 BFGS: 97 10:53:57 -188.030670 12.7652 BFGS: 98 10:53:57 -188.155606 13.1633 BFGS: 99 10:53:57 -188.280900 13.6261 BFGS: 100 10:53:57 -188.416104 13.9678 BFGS: 101 10:53:58 -188.581529 14.3447 BFGS: 102 10:53:58 -188.743913 14.6288 BFGS: 103 10:53:58 -188.912893 14.8692 BFGS: 104 10:53:58 -189.094127 15.0222 BFGS: 105 10:53:59 -189.283873 15.1870 BFGS: 106 10:53:59 -189.483397 15.3137 BFGS: 107 10:53:59 -189.692443 15.4220 BFGS: 108 10:53:59 -189.911017 15.5085 BFGS: 109 10:54:00 -190.139595 15.5677 BFGS: 110 10:54:00 -190.377150 15.6173 BFGS: 111 10:54:00 -190.623953 15.6491 BFGS: 112 10:54:00 -190.881053 15.6666 BFGS: 113 10:54:01 -191.149113 15.6502 BFGS: 114 10:54:01 -191.427323 15.6431 BFGS: 115 10:54:01 -191.717828 15.5846 BFGS: 116 10:54:02 -192.022147 15.5421 BFGS: 117 10:54:02 -192.336257 15.4863 BFGS: 118 10:54:02 -192.660615 15.4341 BFGS: 119 10:54:02 -192.995777 15.3579 BFGS: 120 10:54:03 -193.340993 15.2795 BFGS: 121 10:54:03 -193.697424 15.1875 BFGS: 122 10:54:03 -194.063949 15.0941 BFGS: 123 10:54:04 -194.441521 14.9944 BFGS: 124 10:54:04 -194.831743 14.8803 BFGS: 125 10:54:04 -195.233787 14.7701 BFGS: 126 10:54:04 -195.647017 14.6553 BFGS: 127 10:54:05 -196.071961 14.5366 BFGS: 128 10:54:05 -196.508934 14.4166 BFGS: 129 10:54:05 -196.958137 14.2921 BFGS: 130 10:54:05 -197.419924 14.1654 BFGS: 131 10:54:06 -197.894662 14.0369 BFGS: 132 10:54:06 -198.382760 13.9152 BFGS: 133 10:54:06 -198.884901 13.7778 BFGS: 134 10:54:06 -199.401582 13.6514 BFGS: 135 10:54:07 -199.932885 13.5236 BFGS: 136 10:54:07 -200.479469 13.3925 BFGS: 137 10:54:07 -201.041940 13.2615 BFGS: 138 10:54:07 -201.622195 13.1321 BFGS: 139 10:54:08 -202.219227 13.0020 BFGS: 140 10:54:08 -202.834375 12.8691 BFGS: 141 10:54:08 -203.467751 12.7458 BFGS: 142 10:54:08 -204.120801 12.6174 BFGS: 143 10:54:09 -204.793245 12.4923 BFGS: 144 10:54:09 -205.485910 12.3697 BFGS: 145 10:54:09 -206.199555 12.2495 BFGS: 146 10:54:10 -206.935409 12.1220 BFGS: 147 10:54:10 -207.694957 12.0124 BFGS: 148 10:54:10 -208.478690 11.8973 BFGS: 149 10:54:11 -209.287019 11.7907 BFGS: 150 10:54:11 -210.120868 11.6854 BFGS: 151 10:54:11 -210.980993 11.5828 BFGS: 152 10:54:12 -211.869108 11.4648 BFGS: 153 10:54:12 -212.787607 11.3648 BFGS: 154 10:54:12 -213.735225 11.2730 BFGS: 155 10:54:13 -214.713230 11.1852 BFGS: 156 10:54:13 -215.723203 11.1012 BFGS: 157 10:54:13 -216.766276 11.0209 BFGS: 158 10:54:14 -217.844189 10.9460 BFGS: 159 10:54:15 -218.959497 10.8904 BFGS: 160 10:54:15 -220.113889 10.8197 BFGS: 161 10:54:15 -221.306232 10.7554 BFGS: 162 10:54:16 -222.538335 10.7899 BFGS: 163 10:54:16 -223.813517 11.1602 BFGS: 164 10:54:17 -225.133793 11.5495 BFGS: 165 10:54:17 -226.499754 11.9342 BFGS: 166 10:54:17 -227.911861 12.3391 BFGS: 167 10:54:17 -229.372760 12.7503 BFGS: 168 10:54:18 -230.882791 13.1735 BFGS: 169 10:54:18 -232.444413 13.6225 BFGS: 170 10:54:18 -234.060068 14.1056 BFGS: 171 10:54:19 -235.733258 14.6111 BFGS: 172 10:54:19 -237.466789 15.1088 BFGS: 173 10:54:19 -239.260914 15.6094 BFGS: 174 10:54:19 -241.116339 16.1167 BFGS: 175 10:54:20 -243.034588 16.6416 BFGS: 176 10:54:20 -245.017560 17.2007 BFGS: 177 10:54:20 -247.068815 17.7620 BFGS: 178 10:54:21 -249.188716 18.3447 BFGS: 179 10:54:21 -251.381149 18.9541 BFGS: 180 10:54:21 -253.646804 19.5599 BFGS: 181 10:54:21 -255.987096 20.1740 BFGS: 182 10:54:22 -258.402739 20.8065 BFGS: 183 10:54:22 -260.896429 21.4538 BFGS: 184 10:54:22 -263.468430 22.1034 BFGS: 185 10:54:23 -266.120194 22.7929 BFGS: 186 10:54:23 -268.852776 23.4606 BFGS: 187 10:54:23 -271.666074 24.1509 BFGS: 188 10:54:23 -274.560908 24.8305 BFGS: 189 10:54:24 -277.536757 25.5140 BFGS: 190 10:54:24 -280.594659 26.2374 BFGS: 191 10:54:25 -283.736922 26.9465 BFGS: 192 10:54:25 -286.959002 27.6296 BFGS: 193 10:54:25 -290.259730 28.3083 BFGS: 194 10:54:26 -293.640006 29.0030 BFGS: 195 10:54:26 -297.099630 29.6741 BFGS: 196 10:54:27 -300.635348 30.3390 BFGS: 197 10:54:27 -304.249746 31.0300 BFGS: 198 10:54:28 -307.943088 31.6815 BFGS: 199 10:54:28 -311.717039 32.3657 BFGS: 200 10:54:28 -315.578911 33.0190 BFGS: 201 10:54:29 -319.520576 33.6448 BFGS: 202 10:54:29 -323.546285 34.2705 BFGS: 203 10:54:30 -327.660933 34.9187 BFGS: 204 10:54:30 -331.864652 35.5698 BFGS: 205 10:54:30 -336.160021 36.1932 BFGS: 206 10:54:31 -340.545633 36.8148 BFGS: 207 10:54:31 -345.021449 37.4183 BFGS: 208 10:54:31 -349.587813 38.0221 BFGS: 209 10:54:32 -354.237132 38.5756 BFGS: 210 10:54:33 -358.968632 39.1362 BFGS: 211 10:54:33 -363.775541 39.6607 BFGS: 212 10:54:34 -368.653086 40.1065 BFGS: 213 10:54:35 -373.588777 40.4820 BFGS: 214 10:54:36 -378.569832 40.7696 BFGS: 215 10:54:36 -383.584136 40.9602 BFGS: 216 10:54:36 -388.618205 41.0813 BFGS: 217 10:54:37 -393.651504 41.0203 BFGS: 218 10:54:37 -398.666556 40.8427 BFGS: 219 10:54:38 -403.644482 40.4517 BFGS: 220 10:54:38 -408.560172 39.8986 BFGS: 221 10:54:39 -413.397306 39.1090 BFGS: 222 10:54:39 -418.129873 38.1081 BFGS: 223 10:54:40 -422.747260 36.7959 BFGS: 224 10:54:40 -427.202690 35.3502 BFGS: 225 10:54:41 -431.514976 33.4526 BFGS: 226 10:54:41 -435.617364 31.6017 BFGS: 227 10:54:41 -439.541516 29.2334 BFGS: 228 10:54:42 -443.234247 26.7600 BFGS: 229 10:54:42 -446.711652 25.6292 BFGS: 230 10:54:43 -449.960140 26.5128 BFGS: 231 10:54:43 -452.983109 29.2178 BFGS: 232 10:54:44 -455.794470 33.2525 BFGS: 233 10:54:44 -458.412427 35.5407 BFGS: 234 10:54:45 -460.872505 40.2932 BFGS: 235 10:54:45 -463.203228 41.0433 BFGS: 236 10:54:46 -465.023985 45.4703 BFGS: 237 10:54:46 -466.877965 46.0520 BFGS: 238 10:54:47 -468.490048 48.5363 BFGS: 239 10:54:47 -470.090514 49.7859 BFGS: 240 10:54:47 -471.659213 51.3539 BFGS: 241 10:54:48 -473.224951 53.2327 BFGS: 242 10:54:48 -474.824100 53.7797 BFGS: 243 10:54:48 -477.184102 59.5157 BFGS: 244 10:54:48 -479.511164 62.7078 BFGS: 245 10:54:49 -482.390123 59.7843 BFGS: 246 10:54:50 -485.690569 57.0354 BFGS: 247 10:54:50 -489.402188 52.2230 BFGS: 248 10:54:51 -493.380919 47.7878 BFGS: 249 10:54:51 -497.624955 42.7900 BFGS: 250 10:54:51 -502.129578 37.7366 BFGS: 251 10:54:52 -506.449872 49.3194 BFGS: 252 10:54:53 -512.451107 28.3753 BFGS: 253 10:54:54 -517.879826 29.8024 BFGS: 254 10:54:54 -523.227476 31.3387 BFGS: 255 10:54:54 -528.407946 39.0658 BFGS: 256 10:54:55 -533.373514 63.2014 BFGS: 257 10:54:55 -538.133378 88.3639 BFGS: 258 10:54:56 -542.730295 114.3743 BFGS: 259 10:54:56 -547.129162 140.4242 BFGS: 260 10:54:57 -551.404353 166.6030 BFGS: 261 10:54:57 -555.526462 192.1059 BFGS: 262 10:54:58 -559.579803 217.3334 BFGS: 263 10:54:59 -563.517178 241.2865 BFGS: 264 10:54:59 -567.420772 264.6084 BFGS: 265 10:55:00 -571.231652 286.2265 BFGS: 266 10:55:00 -575.047282 307.1090 BFGS: 267 10:55:01 -578.747186 325.7142 BFGS: 268 10:55:01 -582.490168 343.3034 BFGS: 269 10:55:01 -586.091787 358.8031 BFGS: 270 10:55:02 -589.747744 372.3508 BFGS: 271 10:55:02 -593.219107 384.2714 BFGS: 272 10:55:02 -596.716017 392.4888 BFGS: 273 10:55:03 -600.075366 400.9602 BFGS: 274 10:55:03 -603.421254 404.0030 BFGS: 275 10:55:04 -606.662781 408.7586 BFGS: 276 10:55:04 -609.825173 407.1069 BFGS: 277 10:55:05 -612.911569 406.9966 BFGS: 278 10:55:05 -615.915058 401.8325 BFGS: 279 10:55:06 -618.881260 397.2612 BFGS: 280 10:55:06 -621.784115 389.4574 BFGS: 281 10:55:07 -624.665254 381.4561 BFGS: 282 10:55:07 -627.500719 371.4267 BFGS: 283 10:55:08 -630.323560 360.8522 BFGS: 284 10:55:08 -633.112968 349.0324 BFGS: 285 10:55:09 -635.879088 336.4684 BFGS: 286 10:55:09 -638.606031 322.8819 BFGS: 287 10:55:10 -641.289032 308.4215 BFGS: 288 10:55:10 -643.918071 293.0539 BFGS: 289 10:55:11 -646.485085 276.7261 BFGS: 290 10:55:11 -648.976844 259.3689 BFGS: 291 10:55:12 -651.388002 240.9264 BFGS: 292 10:55:12 -653.698055 221.2215 BFGS: 293 10:55:13 -655.913474 200.0700 BFGS: 294 10:55:13 -658.025536 177.1822 BFGS: 295 10:55:14 -660.044399 152.0957 BFGS: 296 10:55:15 -661.975337 123.9057 BFGS: 297 10:55:15 -663.851517 90.4046 BFGS: 298 10:55:16 -665.715976 44.2382 BFGS: 299 10:55:16 -666.624927 20.1361 BFGS: 300 10:55:17 -667.554325 12.9542 BFGS: 301 10:55:18 -667.959212 7.9903 BFGS: 302 10:55:19 -668.149823 7.4305 BFGS: 303 10:55:19 -668.204973 2.6346 BFGS: 304 10:55:20 -668.221232 1.2136 BFGS: 305 10:55:21 -668.225304 1.9727 BFGS: 306 10:55:21 -668.228725 2.3331 BFGS: 307 10:55:22 -668.231356 2.0158 BFGS: 308 10:55:23 -668.232434 1.4928 BFGS: 309 10:55:23 -668.232946 1.0851 BFGS: 310 10:55:24 -668.233443 0.8642 BFGS: 311 10:55:24 -668.234370 0.9170 BFGS: 312 10:55:25 -668.235439 1.0392 BFGS: 313 10:55:26 -668.237107 1.1359 BFGS: 314 10:55:26 -668.239799 1.1618 BFGS: 315 10:55:27 -668.244246 1.0307 BFGS: 316 10:55:27 -668.249683 0.8435 BFGS: 317 10:55:28 -668.254050 0.4222 BFGS: 318 10:55:28 -668.255331 0.2022 BFGS: 319 10:55:29 -668.255476 0.1015 BFGS: 320 10:55:29 -668.255506 0.0428 BFGS: 321 10:55:30 -668.255509 0.0158 BFGS: 322 10:55:30 -668.255509 0.0025 BFGS: 323 10:55:31 -668.255509 0.0002 BFGS: 324 10:55:31 -668.255509 0.0000 BFGS: 325 10:55:32 -668.255509 0.0000 BFGS: 326 10:55:32 -668.255509 0.0000 BFGS: 327 10:55:33 -668.255509 0.0000 BFGS: 328 10:55:33 -668.255509 0.0000 BFGS: 329 10:55:34 -668.255509 0.0000 BFGS: 330 10:55:34 -668.255509 0.0000 Minimization converged after 330 steps. Maximum force component: 2.4233303963142683e-09 eV/Angstrom Maximum stress component: 1.71283581313789e-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 = [[4.17661803e-33 5.00000000e-01 3.24624596e-01] [5.00000000e-01 7.64579566e-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] [1.68407644e-32 5.00000000e-01 5.72472401e-01] [5.00000000e-01 5.98366617e-32 4.27527599e-01]] cellpar = Cell([[1.8539397367118355, 3.034568630398559e-35, 9.683554100261219e-34], [7.148141244805642e-35, 1.85393973671181, -1.0166703716202916e-16], [1.4946994138061717e-33, -7.105704035350254e-17, 5.417629393964047]]) forces = [[-6.29960725e-43 2.99395876e-26 -2.28333116e-09] [ 6.29960725e-43 -2.99479242e-26 2.28333116e-09] [-1.68103223e-10 -1.68103223e-10 9.64517847e-11] [ 1.68103223e-10 1.68103223e-10 9.64517847e-11] [-1.68103223e-10 1.68103223e-10 -9.64517847e-11] [ 1.68103223e-10 -1.68103223e-10 -9.64517847e-11] [-1.70808836e-10 -1.70808836e-10 7.14838892e-10] [ 1.70808836e-10 1.70808836e-10 7.14838892e-10] [-1.70808836e-10 1.70808836e-10 -7.14838892e-10] [ 1.70808836e-10 -1.70808836e-10 -7.14838892e-10] [-8.61545679e-11 -8.61545679e-11 -2.42333040e-09] [ 8.61545679e-11 8.61545679e-11 -2.42333040e-09] [-8.61545679e-11 8.61545679e-11 2.42333040e-09] [ 8.61545679e-11 -8.61545679e-11 2.42333040e-09] [ 1.17000046e-29 -7.02567181e-27 5.35661012e-10] [ 5.85000232e-30 7.02567181e-27 -5.35661012e-10]] stress = [-1.71283581e-10 -1.71283581e-10 -2.14285678e-11 -2.23461090e-26 -3.22895138e-45 -8.68249459e-61] energy per atom = -41.765969341611914 =============================================== ==== 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 10:55:37 -81.821506 115.1810 BFGS: 1 10:55:37 -94.865147 39.7933 BFGS: 2 10:55:38 -97.868854 61.4768 BFGS: 3 10:55:38 -100.168813 44.6648 BFGS: 4 10:55:38 -101.616903 23.3760 BFGS: 5 10:55:38 -103.984919 13.9741 BFGS: 6 10:55:38 -104.878877 4.8881 BFGS: 7 10:55:38 -105.340915 3.3830 BFGS: 8 10:55:38 -106.229731 3.6494 BFGS: 9 10:55:38 -107.231393 7.6915 BFGS: 10 10:55:39 -108.435888 10.4045 BFGS: 11 10:55:39 -109.990617 11.9743 BFGS: 12 10:55:39 -112.137087 12.9355 BFGS: 13 10:55:39 -115.248725 13.5509 BFGS: 14 10:55:39 -119.212181 13.8868 BFGS: 15 10:55:39 -123.805546 14.1422 BFGS: 16 10:55:39 -128.006932 14.7922 BFGS: 17 10:55:39 -130.355836 16.5166 BFGS: 18 10:55:39 -133.046119 22.4688 BFGS: 19 10:55:40 -136.196719 32.0178 BFGS: 20 10:55:40 -142.253363 36.4716 BFGS: 21 10:55:40 -149.238018 35.1894 BFGS: 22 10:55:40 -156.278270 27.6101 BFGS: 23 10:55:40 -161.323478 10.2829 BFGS: 24 10:55:40 -162.514132 8.3058 BFGS: 25 10:55:40 -163.073680 9.6455 BFGS: 26 10:55:40 -163.575545 10.6354 BFGS: 27 10:55:40 -164.082058 10.7238 BFGS: 28 10:55:41 -164.612576 11.1815 BFGS: 29 10:55:41 -165.169692 11.5686 BFGS: 30 10:55:41 -165.750856 12.3110 BFGS: 31 10:55:41 -166.342465 13.2033 BFGS: 32 10:55:41 -166.936891 14.2565 BFGS: 33 10:55:41 -167.530269 15.3611 BFGS: 34 10:55:41 -168.121732 16.4886 BFGS: 35 10:55:41 -168.710495 17.6006 BFGS: 36 10:55:41 -169.298921 18.6696 BFGS: 37 10:55:42 -169.887601 19.6846 BFGS: 38 10:55:42 -170.477858 20.6317 BFGS: 39 10:55:42 -171.068858 21.7496 BFGS: 40 10:55:42 -171.659234 23.2774 BFGS: 41 10:55:42 -172.240687 24.7750 BFGS: 42 10:55:42 -172.802012 26.1845 BFGS: 43 10:55:42 -173.327661 27.9324 BFGS: 44 10:55:42 -173.804686 29.4801 BFGS: 45 10:55:43 -174.231557 30.7858 BFGS: 46 10:55:43 -174.620962 31.8714 BFGS: 47 10:55:43 -174.989234 32.7984 BFGS: 48 10:55:43 -175.348940 33.6251 BFGS: 49 10:55:43 -175.706636 34.3739 BFGS: 50 10:55:43 -176.065630 35.0795 BFGS: 51 10:55:43 -176.427371 35.7316 BFGS: 52 10:55:43 -176.792708 36.3429 BFGS: 53 10:55:43 -177.160222 36.8941 BFGS: 54 10:55:44 -177.531757 37.4305 BFGS: 55 10:55:44 -177.905892 37.8763 BFGS: 56 10:55:44 -178.283140 38.2924 BFGS: 57 10:55:44 -178.662544 38.6292 BFGS: 58 10:55:44 -179.044219 38.9143 BFGS: 59 10:55:44 -179.427401 39.1202 BFGS: 60 10:55:45 -179.811880 39.2568 BFGS: 61 10:55:45 -180.196926 39.3073 BFGS: 62 10:55:45 -180.582440 39.2719 BFGS: 63 10:55:45 -180.967058 39.1357 BFGS: 64 10:55:45 -181.350560 38.9127 BFGS: 65 10:55:46 -181.731166 38.5443 BFGS: 66 10:55:46 -182.109298 38.0674 BFGS: 67 10:55:46 -182.483383 37.4173 BFGS: 68 10:55:46 -182.851284 36.6526 BFGS: 69 10:55:46 -183.212821 35.6796 BFGS: 70 10:55:46 -183.566623 34.5150 BFGS: 71 10:55:46 -183.911702 33.1049 BFGS: 72 10:55:47 -184.247424 31.4190 BFGS: 73 10:55:47 -184.574038 29.3912 BFGS: 74 10:55:47 -184.894232 26.9379 BFGS: 75 10:55:47 -185.215674 23.8798 BFGS: 76 10:55:47 -185.560898 19.8600 BFGS: 77 10:55:48 -185.964251 14.8769 BFGS: 78 10:55:48 -186.410502 12.5568 BFGS: 79 10:55:48 -186.950818 11.3874 BFGS: 80 10:55:48 -187.554596 10.1500 BFGS: 81 10:55:48 -188.193942 8.8591 BFGS: 82 10:55:48 -188.800545 8.2684 BFGS: 83 10:55:48 -189.365907 8.5624 BFGS: 84 10:55:49 -189.898215 8.9178 BFGS: 85 10:55:49 -190.402501 9.1672 BFGS: 86 10:55:49 -190.882111 9.3247 BFGS: 87 10:55:49 -191.338233 9.3999 BFGS: 88 10:55:49 -191.774393 9.3897 BFGS: 89 10:55:49 -192.188850 9.3006 BFGS: 90 10:55:49 -192.580457 9.1032 BFGS: 91 10:55:50 -192.948704 8.7924 BFGS: 92 10:55:50 -193.291348 8.3297 BFGS: 93 10:55:50 -193.605810 7.6790 BFGS: 94 10:55:50 -193.887138 6.7607 BFGS: 95 10:55:50 -194.127875 5.4413 BFGS: 96 10:55:50 -194.294841 4.4310 BFGS: 97 10:55:51 -194.388816 2.9772 BFGS: 98 10:55:51 -194.433489 3.6626 BFGS: 99 10:55:51 -194.495201 4.1085 BFGS: 100 10:55:51 -194.548492 3.8854 BFGS: 101 10:55:51 -194.596770 3.2313 BFGS: 102 10:55:52 -194.663295 3.3017 BFGS: 103 10:55:52 -194.724588 3.1023 BFGS: 104 10:55:52 -194.787017 2.9967 BFGS: 105 10:55:52 -194.850368 2.9006 BFGS: 106 10:55:52 -194.915420 2.8246 BFGS: 107 10:55:52 -194.984919 2.7074 BFGS: 108 10:55:53 -195.055654 2.7717 BFGS: 109 10:55:53 -195.130793 2.8494 BFGS: 110 10:55:53 -195.209809 2.9054 BFGS: 111 10:55:53 -195.295026 2.9397 BFGS: 112 10:55:53 -195.384002 2.9652 BFGS: 113 10:55:53 -195.477432 2.9770 BFGS: 114 10:55:54 -195.575805 2.9671 BFGS: 115 10:55:54 -195.678523 2.9509 BFGS: 116 10:55:54 -195.784931 2.9316 BFGS: 117 10:55:54 -195.895232 2.8920 BFGS: 118 10:55:55 -196.010382 2.8519 BFGS: 119 10:55:55 -196.130200 2.8023 BFGS: 120 10:55:55 -196.253287 2.7604 BFGS: 121 10:55:55 -196.379957 2.7144 BFGS: 122 10:55:55 -196.510226 2.6665 BFGS: 123 10:55:56 -196.645405 2.6150 BFGS: 124 10:55:56 -196.784811 2.5545 BFGS: 125 10:55:56 -196.927734 2.4997 BFGS: 126 10:55:56 -197.074864 2.4414 BFGS: 127 10:55:56 -197.226025 2.3852 BFGS: 128 10:55:56 -197.381348 2.3271 BFGS: 129 10:55:57 -197.541668 2.2683 BFGS: 130 10:55:57 -197.706501 2.1966 BFGS: 131 10:55:57 -197.879025 2.1348 BFGS: 132 10:55:57 -198.056999 2.0707 BFGS: 133 10:55:57 -198.239586 2.0113 BFGS: 134 10:55:57 -198.427025 1.9532 BFGS: 135 10:55:58 -198.619514 1.8962 BFGS: 136 10:55:58 -198.817243 1.8403 BFGS: 137 10:55:58 -199.020405 1.8431 BFGS: 138 10:55:58 -199.229202 1.8932 BFGS: 139 10:55:58 -199.444029 1.9542 BFGS: 140 10:55:58 -199.665619 2.0200 BFGS: 141 10:55:59 -199.895201 2.0833 BFGS: 142 10:55:59 -200.131522 2.1421 BFGS: 143 10:55:59 -200.374615 2.2021 BFGS: 144 10:55:59 -200.624769 2.2645 BFGS: 145 10:55:59 -200.882242 2.3291 BFGS: 146 10:55:59 -201.147400 2.3987 BFGS: 147 10:56:00 -201.420650 2.4679 BFGS: 148 10:56:00 -201.702078 2.5399 BFGS: 149 10:56:00 -201.992391 2.6197 BFGS: 150 10:56:00 -202.291668 2.6971 BFGS: 151 10:56:00 -202.600107 2.7774 BFGS: 152 10:56:01 -202.918054 2.8606 BFGS: 153 10:56:01 -203.245871 2.9469 BFGS: 154 10:56:01 -203.584669 3.0529 BFGS: 155 10:56:01 -203.935389 3.1575 BFGS: 156 10:56:01 -204.298148 3.2707 BFGS: 157 10:56:01 -204.673594 3.3694 BFGS: 158 10:56:02 -205.061279 3.4867 BFGS: 159 10:56:02 -205.463441 3.6083 BFGS: 160 10:56:02 -205.878971 3.7340 BFGS: 161 10:56:02 -206.310325 3.8651 BFGS: 162 10:56:03 -206.757351 3.9982 BFGS: 163 10:56:03 -207.219205 4.1250 BFGS: 164 10:56:03 -207.696381 4.2574 BFGS: 165 10:56:04 -208.190025 4.4039 BFGS: 166 10:56:04 -208.700504 4.5453 BFGS: 167 10:56:04 -209.228247 4.6930 BFGS: 168 10:56:04 -209.773889 4.8464 BFGS: 169 10:56:04 -210.338144 5.0056 BFGS: 170 10:56:05 -210.921753 5.1708 BFGS: 171 10:56:05 -211.525488 5.3424 BFGS: 172 10:56:05 -212.150160 5.5205 BFGS: 173 10:56:05 -212.796669 5.7203 BFGS: 174 10:56:05 -213.467698 5.9201 BFGS: 175 10:56:06 -214.163031 6.1204 BFGS: 176 10:56:06 -214.882875 6.3282 BFGS: 177 10:56:06 -215.628323 6.5436 BFGS: 178 10:56:06 -216.400427 6.7675 BFGS: 179 10:56:07 -217.201418 7.0190 BFGS: 180 10:56:07 -218.032515 7.2623 BFGS: 181 10:56:07 -218.894367 7.5390 BFGS: 182 10:56:07 -219.789236 7.7997 BFGS: 183 10:56:08 -220.717017 8.0711 BFGS: 184 10:56:08 -221.678988 8.3533 BFGS: 185 10:56:08 -222.676568 8.6527 BFGS: 186 10:56:09 -223.711491 8.9562 BFGS: 187 10:56:09 -224.786476 9.2933 BFGS: 188 10:56:09 -225.902380 9.6363 BFGS: 189 10:56:10 -227.060968 9.9748 BFGS: 190 10:56:10 -228.263850 10.3371 BFGS: 191 10:56:10 -229.515095 10.7304 BFGS: 192 10:56:10 -230.814798 11.1218 BFGS: 193 10:56:11 -232.164554 11.5192 BFGS: 194 10:56:11 -233.565962 11.9322 BFGS: 195 10:56:11 -235.022732 12.3791 BFGS: 196 10:56:11 -236.537197 12.8563 BFGS: 197 10:56:12 -238.112669 13.3202 BFGS: 198 10:56:12 -239.749524 13.8238 BFGS: 199 10:56:12 -241.454174 14.3450 BFGS: 200 10:56:12 -243.225445 14.8805 BFGS: 201 10:56:12 -245.067693 15.4435 BFGS: 202 10:56:13 -246.985780 16.0011 BFGS: 203 10:56:13 -248.977277 16.5767 BFGS: 204 10:56:13 -251.045714 17.1709 BFGS: 205 10:56:14 -253.195453 17.8345 BFGS: 206 10:56:14 -255.429868 18.4949 BFGS: 207 10:56:14 -257.751370 19.1439 BFGS: 208 10:56:14 -260.162573 19.8173 BFGS: 209 10:56:15 -262.665962 20.5113 BFGS: 210 10:56:15 -265.265770 21.2510 BFGS: 211 10:56:15 -267.963215 21.9816 BFGS: 212 10:56:15 -270.763057 22.7490 BFGS: 213 10:56:16 -273.669658 23.5598 BFGS: 214 10:56:16 -276.683347 24.3459 BFGS: 215 10:56:16 -279.809082 25.1756 BFGS: 216 10:56:16 -283.048072 26.0018 BFGS: 217 10:56:17 -286.402216 26.8534 BFGS: 218 10:56:17 -289.875000 27.7276 BFGS: 219 10:56:17 -293.470410 28.6108 BFGS: 220 10:56:17 -297.189564 29.5109 BFGS: 221 10:56:18 -301.033780 30.3993 BFGS: 222 10:56:18 -305.006699 31.3236 BFGS: 223 10:56:18 -309.113224 32.2302 BFGS: 224 10:56:18 -313.355167 33.1350 BFGS: 225 10:56:19 -317.732159 34.0727 BFGS: 226 10:56:19 -322.251318 34.9763 BFGS: 227 10:56:19 -326.917114 35.8764 BFGS: 228 10:56:19 -331.734339 36.7841 BFGS: 229 10:56:20 -336.708024 37.7030 BFGS: 230 10:56:20 -341.844362 38.6450 BFGS: 231 10:56:20 -347.149840 39.5981 BFGS: 232 10:56:21 -352.625231 40.5437 BFGS: 233 10:56:21 -358.281512 41.5086 BFGS: 234 10:56:21 -364.120522 42.4225 BFGS: 235 10:56:22 -370.153476 43.3484 BFGS: 236 10:56:22 -376.370531 44.2581 BFGS: 237 10:56:22 -382.768531 45.0988 BFGS: 238 10:56:23 -389.345909 45.9431 BFGS: 239 10:56:23 -396.064233 46.6033 BFGS: 240 10:56:23 -402.940118 47.1867 BFGS: 241 10:56:24 -409.888379 47.5437 BFGS: 242 10:56:24 -416.894309 47.5825 BFGS: 243 10:56:24 -423.880795 47.2423 BFGS: 244 10:56:25 -430.754038 46.4806 BFGS: 245 10:56:25 -437.431358 45.1859 BFGS: 246 10:56:25 -443.835597 43.2349 BFGS: 247 10:56:26 -449.924653 40.6390 BFGS: 248 10:56:26 -455.599200 37.2400 BFGS: 249 10:56:27 -460.823417 33.0667 BFGS: 250 10:56:27 -465.396549 27.9202 BFGS: 251 10:56:28 -469.455083 21.6758 BFGS: 252 10:56:28 -472.252073 15.3879 BFGS: 253 10:56:28 -474.493077 14.4523 BFGS: 254 10:56:29 -475.479662 17.0601 BFGS: 255 10:56:29 -475.791573 17.8225 BFGS: 256 10:56:29 -476.829178 21.1256 BFGS: 257 10:56:30 -477.754840 21.7708 BFGS: 258 10:56:30 -478.802797 23.2193 BFGS: 259 10:56:31 -480.009285 23.4496 BFGS: 260 10:56:31 -481.292953 23.5716 BFGS: 261 10:56:32 -482.632466 22.5832 BFGS: 262 10:56:32 -484.025389 21.2277 BFGS: 263 10:56:32 -485.522225 16.3687 BFGS: 264 10:56:33 -486.770719 12.3438 BFGS: 265 10:56:33 -487.990286 8.5815 BFGS: 266 10:56:33 -489.014301 6.9060 BFGS: 267 10:56:34 -490.494290 9.1881 BFGS: 268 10:56:34 -492.133698 16.7621 BFGS: 269 10:56:35 -493.893548 24.5066 BFGS: 270 10:56:35 -495.670786 32.1875 BFGS: 271 10:56:36 -497.375453 39.4417 BFGS: 272 10:56:36 -498.856737 45.5267 BFGS: 273 10:56:36 -500.170540 50.3747 BFGS: 274 10:56:37 -501.390886 54.1233 BFGS: 275 10:56:37 -502.580958 57.0039 BFGS: 276 10:56:37 -503.757943 59.1725 BFGS: 277 10:56:37 -504.948378 61.1132 BFGS: 278 10:56:37 -506.123454 64.0016 BFGS: 279 10:56:38 -507.303832 67.7942 BFGS: 280 10:56:38 -508.516757 73.4257 BFGS: 281 10:56:38 -509.750237 78.4505 BFGS: 282 10:56:39 -511.228035 81.0639 BFGS: 283 10:56:39 -513.113010 77.6857 BFGS: 284 10:56:40 -515.019231 74.9127 BFGS: 285 10:56:40 -518.402336 76.5211 BFGS: 286 10:56:41 -521.717429 76.8641 BFGS: 287 10:56:41 -525.086437 76.7421 BFGS: 288 10:56:42 -528.447077 75.7153 BFGS: 289 10:56:42 -531.813490 73.8511 BFGS: 290 10:56:43 -535.167453 71.2579 BFGS: 291 10:56:43 -538.523975 68.0058 BFGS: 292 10:56:43 -541.872429 66.3150 BFGS: 293 10:56:44 -545.204663 65.2311 BFGS: 294 10:56:44 -548.516479 71.1426 BFGS: 295 10:56:45 -551.807728 76.4104 BFGS: 296 10:56:45 -555.064182 80.5922 BFGS: 297 10:56:46 -558.309537 84.2419 BFGS: 298 10:56:46 -561.493806 86.7937 BFGS: 299 10:56:47 -564.687704 89.0387 BFGS: 300 10:56:47 -567.781513 90.0982 BFGS: 301 10:56:48 -570.917028 91.2613 BFGS: 302 10:56:48 -573.913489 91.1396 BFGS: 303 10:56:49 -576.990610 91.4488 BFGS: 304 10:56:49 -579.912079 90.6959 BFGS: 305 10:56:49 -582.894112 90.1655 BFGS: 306 10:56:49 -585.759898 89.0837 BFGS: 307 10:56:50 -588.632089 87.9802 BFGS: 308 10:56:50 -591.420824 86.7602 BFGS: 309 10:56:51 -594.184592 85.4036 BFGS: 310 10:56:51 -596.873149 84.1270 BFGS: 311 10:56:52 -599.513813 82.7605 BFGS: 312 10:56:52 -602.067508 81.5289 BFGS: 313 10:56:52 -604.550440 80.3073 BFGS: 314 10:56:53 -606.925316 79.2615 BFGS: 315 10:56:53 -609.209149 78.2416 BFGS: 316 10:56:54 -611.362545 77.4174 BFGS: 317 10:56:54 -613.404362 76.6888 BFGS: 318 10:56:54 -615.302437 76.1598 BFGS: 319 10:56:54 -617.087480 75.6957 BFGS: 320 10:56:54 -618.730588 75.4508 BFGS: 321 10:56:55 -620.284128 75.1280 BFGS: 322 10:56:55 -621.721464 75.1155 BFGS: 323 10:56:55 -623.117441 74.6977 BFGS: 324 10:56:56 -624.440183 74.7845 BFGS: 325 10:56:56 -625.772626 73.8951 BFGS: 326 10:56:57 -627.055660 73.8946 BFGS: 327 10:56:57 -628.378541 72.2434 BFGS: 328 10:56:58 -629.656782 71.8067 BFGS: 329 10:56:58 -630.987278 69.1431 BFGS: 330 10:56:58 -632.319564 67.6858 BFGS: 331 10:56:59 -633.794318 63.4366 BFGS: 332 10:56:59 -635.382197 59.7586 BFGS: 333 10:57:00 -637.164392 52.8154 BFGS: 334 10:57:00 -639.007450 45.8156 BFGS: 335 10:57:00 -640.844989 36.4366 BFGS: 336 10:57:01 -642.463008 39.6166 BFGS: 337 10:57:01 -643.757871 37.5310 BFGS: 338 10:57:02 -644.605662 46.3449 BFGS: 339 10:57:02 -645.027688 44.4675 BFGS: 340 10:57:03 -645.358590 53.0996 BFGS: 341 10:57:03 -646.086499 69.3110 BFGS: 342 10:57:04 -647.329572 87.1378 BFGS: 343 10:57:04 -649.411223 103.3525 BFGS: 344 10:57:04 -651.647724 111.7586 BFGS: 345 10:57:05 -654.024834 116.2701 BFGS: 346 10:57:05 -656.469254 118.8464 BFGS: 347 10:57:06 -658.934062 120.2213 BFGS: 348 10:57:06 -661.391865 120.8950 BFGS: 349 10:57:07 -663.852650 120.7720 BFGS: 350 10:57:07 -666.411384 118.7947 BFGS: 351 10:57:07 -669.455266 111.8365 BFGS: 352 10:57:08 -671.948811 101.6023 BFGS: 353 10:57:08 -674.124924 85.7014 BFGS: 354 10:57:08 -676.176790 64.2750 BFGS: 355 10:57:09 -677.918482 30.1896 BFGS: 356 10:57:09 -678.601470 19.0187 BFGS: 357 10:57:10 -679.286367 12.5665 BFGS: 358 10:57:10 -680.454061 26.0732 BFGS: 359 10:57:11 -681.453964 30.1418 BFGS: 360 10:57:11 -682.888023 21.2602 BFGS: 361 10:57:11 -683.841952 16.7360 BFGS: 362 10:57:12 -684.358147 15.8154 BFGS: 363 10:57:12 -684.840433 10.6028 BFGS: 364 10:57:13 -685.255099 7.0738 BFGS: 365 10:57:13 -685.603721 5.2782 BFGS: 366 10:57:14 -685.868399 4.7073 BFGS: 367 10:57:14 -686.065859 4.8429 BFGS: 368 10:57:15 -686.192845 5.8117 BFGS: 369 10:57:15 -686.266529 8.8972 BFGS: 370 10:57:16 -686.302796 7.2137 BFGS: 371 10:57:16 -686.349045 5.2850 BFGS: 372 10:57:17 -686.392035 0.9700 BFGS: 373 10:57:17 -686.396828 0.1511 BFGS: 374 10:57:17 -686.397096 0.0413 BFGS: 375 10:57:18 -686.397104 0.0078 BFGS: 376 10:57:18 -686.397105 0.0032 BFGS: 377 10:57:19 -686.397105 0.0006 BFGS: 378 10:57:19 -686.397105 0.0001 BFGS: 379 10:57:20 -686.397105 0.0000 BFGS: 380 10:57:20 -686.397105 0.0000 BFGS: 381 10:57:20 -686.397105 0.0000 BFGS: 382 10:57:21 -686.397105 0.0000 BFGS: 383 10:57:21 -686.397105 0.0000 BFGS: 384 10:57:21 -686.397105 0.0000 BFGS: 385 10:57:22 -686.397105 0.0000 BFGS: 386 10:57:22 -686.397105 0.0000 BFGS: 387 10:57:23 -686.397105 0.0000 BFGS: 388 10:57:23 -686.397105 0.0000 Minimization converged after 388 steps. Maximum force component: 1.0360528202718843e-08 eV/Angstrom Maximum stress component: 3.6595363447682607e-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 = [[6.39186894e-32 5.00000000e-01 8.45442741e-01] [5.00000000e-01 0.00000000e+00 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] [2.91643308e-32 5.00000000e-01 1.49841048e-01] [5.00000000e-01 4.02843733e-34 8.50158952e-01]] cellpar = Cell([[1.9123345231308422, -7.1339798415262566e-37, 1.5731076740708064e-34], [-4.806327364427618e-35, 1.912334523130932, 5.0589370991495614e-17], [1.9155736721336954e-33, 3.39925277493285e-17, 4.8614737263080325]]) forces = [[ 2.41370551e-29 -1.04764795e-26 -1.49830370e-09] [ 9.65482204e-29 1.04764795e-26 1.49830370e-09] [ 4.53965914e-10 4.53965914e-10 1.79405191e-09] [-4.53965914e-10 -4.53965914e-10 1.79405191e-09] [ 4.53965914e-10 -4.53965914e-10 -1.79405191e-09] [-4.53965914e-10 4.53965914e-10 -1.79405191e-09] [-4.29723071e-09 -4.29723071e-09 -2.63500795e-10] [ 4.29723071e-09 4.29723071e-09 -2.63500795e-10] [-4.29723071e-09 4.29723071e-09 2.63500795e-10] [ 4.29723071e-09 -4.29723071e-09 2.63500795e-10] [ 1.03605282e-08 1.03605282e-08 6.17656072e-09] [-1.03605282e-08 -1.03605282e-08 6.17656072e-09] [ 1.03605282e-08 -1.03605282e-08 -6.17656072e-09] [-1.03605282e-08 1.03605282e-08 -6.17656072e-09] [ 1.09271081e-42 1.93905373e-26 2.77315615e-09] [-1.09271081e-42 -1.93860116e-26 -2.77315615e-09]] stress = [ 3.48199075e-10 3.48199075e-10 3.65953634e-10 2.85858361e-25 -8.48532782e-32 -5.73181154e-47] energy per atom = -42.899819036545544 =============================================== ==== 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 10:57:25 -82.966042 93.7480 BFGS: 1 10:57:25 -96.773576 33.7629 BFGS: 2 10:57:25 -99.266934 58.5587 BFGS: 3 10:57:26 -99.318450 28.8263 BFGS: 4 10:57:26 -104.194543 13.7120 BFGS: 5 10:57:26 -101.874349 40.9308 BFGS: 6 10:57:26 -103.668202 24.0355 BFGS: 7 10:57:26 -105.039087 7.5665 BFGS: 8 10:57:26 -106.099604 3.0028 BFGS: 9 10:57:26 -106.828583 5.6746 BFGS: 10 10:57:26 -107.545582 9.0043 BFGS: 11 10:57:26 -108.198693 13.1776 BFGS: 12 10:57:26 -109.123977 16.2186 BFGS: 13 10:57:26 -110.712200 17.5455 BFGS: 14 10:57:26 -113.047574 17.9534 BFGS: 15 10:57:26 -116.251775 18.0816 BFGS: 16 10:57:26 -120.591836 18.2936 BFGS: 17 10:57:26 -126.371884 18.8488 BFGS: 18 10:57:26 -132.617905 19.8730 BFGS: 19 10:57:26 -137.082762 21.6242 BFGS: 20 10:57:27 -140.850729 26.6694 BFGS: 21 10:57:27 -144.643849 38.9781 BFGS: 22 10:57:27 -147.339829 47.3340 BFGS: 23 10:57:27 -148.611937 47.4416 BFGS: 24 10:57:27 -149.460947 44.1770 BFGS: 25 10:57:27 -150.236375 40.3517 BFGS: 26 10:57:27 -150.998344 36.1461 BFGS: 27 10:57:27 -151.750325 31.6026 BFGS: 28 10:57:28 -152.486408 27.6776 BFGS: 29 10:57:28 -153.209506 25.1791 BFGS: 30 10:57:28 -153.922529 24.2649 BFGS: 31 10:57:28 -154.630699 27.5855 BFGS: 32 10:57:28 -155.336222 30.4323 BFGS: 33 10:57:28 -156.046331 32.9821 BFGS: 34 10:57:28 -156.761235 34.9534 BFGS: 35 10:57:28 -157.489033 36.9599 BFGS: 36 10:57:28 -158.221874 38.0133 BFGS: 37 10:57:28 -158.979356 40.1784 BFGS: 38 10:57:28 -159.735303 40.5095 BFGS: 39 10:57:28 -160.522573 42.3577 BFGS: 40 10:57:28 -161.326882 43.2714 BFGS: 41 10:57:28 -162.162420 44.6493 BFGS: 42 10:57:28 -163.022382 45.9558 BFGS: 43 10:57:28 -163.892662 47.3712 BFGS: 44 10:57:28 -164.795649 48.7069 BFGS: 45 10:57:28 -165.780389 50.1897 BFGS: 46 10:57:28 -166.912965 51.4966 BFGS: 47 10:57:28 -168.291292 52.9100 BFGS: 48 10:57:28 -170.039887 54.1385 BFGS: 49 10:57:28 -172.278762 55.5321 BFGS: 50 10:57:28 -174.685316 56.7903 BFGS: 51 10:57:28 -176.936013 58.0030 BFGS: 52 10:57:28 -178.566000 57.1499 BFGS: 53 10:57:28 -179.950893 54.0069 BFGS: 54 10:57:28 -181.549583 50.4158 BFGS: 55 10:57:28 -183.158367 46.4804 BFGS: 56 10:57:29 -184.329695 41.8367 BFGS: 57 10:57:29 -185.234223 37.9858 BFGS: 58 10:57:29 -185.977476 37.1039 BFGS: 59 10:57:29 -186.604306 35.6273 BFGS: 60 10:57:29 -187.138605 33.8497 BFGS: 61 10:57:29 -187.597132 31.9528 BFGS: 62 10:57:29 -187.994167 30.0555 BFGS: 63 10:57:29 -188.340648 28.2224 BFGS: 64 10:57:29 -188.646647 26.4744 BFGS: 65 10:57:29 -188.920517 24.8375 BFGS: 66 10:57:29 -189.169276 23.3134 BFGS: 67 10:57:30 -189.399489 21.9078 BFGS: 68 10:57:30 -189.615106 20.6162 BFGS: 69 10:57:30 -189.820557 19.4324 BFGS: 70 10:57:30 -190.018745 18.3450 BFGS: 71 10:57:30 -190.212034 17.3471 BFGS: 72 10:57:30 -190.402382 16.4350 BFGS: 73 10:57:31 -190.591188 15.5818 BFGS: 74 10:57:31 -190.779376 14.7921 BFGS: 75 10:57:31 -190.967561 14.0529 BFGS: 76 10:57:31 -191.156271 13.3593 BFGS: 77 10:57:31 -191.345836 13.2226 BFGS: 78 10:57:31 -191.536442 13.1592 BFGS: 79 10:57:31 -191.727851 13.0916 BFGS: 80 10:57:31 -191.922571 13.0351 BFGS: 81 10:57:32 -192.121529 12.9809 BFGS: 82 10:57:32 -192.324706 12.9252 BFGS: 83 10:57:32 -192.534070 12.8712 BFGS: 84 10:57:32 -192.747956 12.8158 BFGS: 85 10:57:32 -192.967602 12.7685 BFGS: 86 10:57:32 -193.194015 12.7159 BFGS: 87 10:57:32 -193.426714 12.6614 BFGS: 88 10:57:33 -193.666726 12.6080 BFGS: 89 10:57:33 -193.913962 12.5545 BFGS: 90 10:57:33 -194.168852 12.5014 BFGS: 91 10:57:33 -194.432601 12.4482 BFGS: 92 10:57:33 -194.706918 12.3975 BFGS: 93 10:57:33 -194.989797 12.3417 BFGS: 94 10:57:33 -195.281758 12.2878 BFGS: 95 10:57:34 -195.583398 12.2325 BFGS: 96 10:57:34 -195.895436 12.1783 BFGS: 97 10:57:34 -196.217254 12.1200 BFGS: 98 10:57:34 -196.549193 12.0619 BFGS: 99 10:57:35 -196.891588 12.0020 BFGS: 100 10:57:35 -197.245042 11.9405 BFGS: 101 10:57:35 -197.609334 11.8778 BFGS: 102 10:57:35 -197.984575 11.8123 BFGS: 103 10:57:35 -198.371038 11.7439 BFGS: 104 10:57:36 -198.769759 11.6722 BFGS: 105 10:57:36 -199.180166 11.5973 BFGS: 106 10:57:36 -199.602882 11.5193 BFGS: 107 10:57:36 -200.037417 11.4360 BFGS: 108 10:57:36 -200.484563 11.3486 BFGS: 109 10:57:37 -200.946039 11.2472 BFGS: 110 10:57:37 -201.422467 11.1506 BFGS: 111 10:57:37 -201.912284 11.0456 BFGS: 112 10:57:37 -202.414727 10.9345 BFGS: 113 10:57:38 -202.930542 10.8168 BFGS: 114 10:57:38 -203.460409 10.6925 BFGS: 115 10:57:38 -204.004317 10.5593 BFGS: 116 10:57:38 -204.561996 10.4187 BFGS: 117 10:57:39 -205.133656 10.2676 BFGS: 118 10:57:39 -205.719002 10.1100 BFGS: 119 10:57:39 -206.318172 9.9420 BFGS: 120 10:57:39 -206.931332 9.7643 BFGS: 121 10:57:39 -207.558655 9.5760 BFGS: 122 10:57:40 -208.200321 9.3769 BFGS: 123 10:57:40 -208.856523 9.1665 BFGS: 124 10:57:40 -209.527468 8.9445 BFGS: 125 10:57:40 -210.213413 8.7105 BFGS: 126 10:57:40 -210.914806 8.4637 BFGS: 127 10:57:40 -211.632900 8.2045 BFGS: 128 10:57:40 -212.367866 7.9374 BFGS: 129 10:57:40 -213.119627 7.9328 BFGS: 130 10:57:40 -213.888140 8.0232 BFGS: 131 10:57:41 -214.674427 8.1051 BFGS: 132 10:57:41 -215.478784 8.2033 BFGS: 133 10:57:41 -216.303578 8.3024 BFGS: 134 10:57:42 -217.148111 8.3954 BFGS: 135 10:57:42 -218.011547 8.4795 BFGS: 136 10:57:42 -218.895450 8.5865 BFGS: 137 10:57:42 -219.800437 8.6714 BFGS: 138 10:57:43 -220.726569 8.7590 BFGS: 139 10:57:43 -221.674262 8.8482 BFGS: 140 10:57:43 -222.644377 8.9394 BFGS: 141 10:57:44 -223.638535 9.0440 BFGS: 142 10:57:44 -224.657079 9.1544 BFGS: 143 10:57:44 -225.701899 9.2543 BFGS: 144 10:57:44 -226.773808 9.3641 BFGS: 145 10:57:44 -227.873771 9.4804 BFGS: 146 10:57:44 -229.003590 9.6013 BFGS: 147 10:57:44 -230.165243 9.7280 BFGS: 148 10:57:44 -231.359278 9.8541 BFGS: 149 10:57:44 -232.587125 9.9876 BFGS: 150 10:57:45 -233.852811 10.1516 BFGS: 151 10:57:45 -235.156584 10.3090 BFGS: 152 10:57:45 -236.500428 10.4759 BFGS: 153 10:57:45 -237.886236 10.6616 BFGS: 154 10:57:46 -239.317682 10.8535 BFGS: 155 10:57:46 -240.795749 11.0513 BFGS: 156 10:57:46 -242.323696 11.2938 BFGS: 157 10:57:46 -243.905777 11.5418 BFGS: 158 10:57:47 -245.542187 11.7814 BFGS: 159 10:57:47 -247.235371 12.0389 BFGS: 160 10:57:47 -248.987973 12.3206 BFGS: 161 10:57:48 -250.807336 12.6510 BFGS: 162 10:57:48 -252.694015 12.9834 BFGS: 163 10:57:48 -254.649685 13.3216 BFGS: 164 10:57:48 -256.679799 13.6961 BFGS: 165 10:57:48 -258.786585 14.0756 BFGS: 166 10:57:48 -260.973060 14.4989 BFGS: 167 10:57:48 -263.244722 14.9502 BFGS: 168 10:57:49 -265.605442 15.4453 BFGS: 169 10:57:49 -268.057596 15.9310 BFGS: 170 10:57:49 -270.605844 16.4673 BFGS: 171 10:57:49 -273.257820 17.0344 BFGS: 172 10:57:50 -276.014630 17.6077 BFGS: 173 10:57:50 -278.878252 18.2026 BFGS: 174 10:57:50 -281.854193 18.8746 BFGS: 175 10:57:51 -284.947945 19.5649 BFGS: 176 10:57:51 -288.163232 20.2493 BFGS: 177 10:57:51 -291.502780 20.9809 BFGS: 178 10:57:51 -294.970758 21.7255 BFGS: 179 10:57:52 -298.571639 22.5081 BFGS: 180 10:57:52 -302.313382 23.3736 BFGS: 181 10:57:52 -306.196405 24.2210 BFGS: 182 10:57:53 -310.227864 25.1163 BFGS: 183 10:57:53 -314.412263 26.0038 BFGS: 184 10:57:53 -318.749360 26.9273 BFGS: 185 10:57:53 -323.241020 27.8638 BFGS: 186 10:57:54 -327.890600 28.8166 BFGS: 187 10:57:54 -332.700177 29.7922 BFGS: 188 10:57:54 -337.670556 30.7622 BFGS: 189 10:57:55 -342.801335 31.7338 BFGS: 190 10:57:55 -348.092978 32.6856 BFGS: 191 10:57:55 -353.538435 33.6167 BFGS: 192 10:57:55 -359.132981 34.5319 BFGS: 193 10:57:56 -364.868130 35.4084 BFGS: 194 10:57:56 -370.734475 36.2085 BFGS: 195 10:57:56 -376.712988 36.9008 BFGS: 196 10:57:57 -382.789598 37.5475 BFGS: 197 10:57:57 -388.940093 38.0258 BFGS: 198 10:57:57 -395.133104 38.3535 BFGS: 199 10:57:58 -401.332725 38.4809 BFGS: 200 10:57:58 -407.494326 38.4549 BFGS: 201 10:57:58 -413.561254 38.2256 BFGS: 202 10:57:59 -419.747921 37.7019 BFGS: 203 10:57:59 -425.926190 36.6341 BFGS: 204 10:57:59 -431.896722 35.5382 BFGS: 205 10:58:00 -437.773496 33.7330 BFGS: 206 10:58:00 -443.443993 31.8127 BFGS: 207 10:58:00 -448.886438 29.2911 BFGS: 208 10:58:00 -454.181628 26.7917 BFGS: 209 10:58:01 -459.117433 26.6611 BFGS: 210 10:58:01 -464.073739 26.7767 BFGS: 211 10:58:01 -468.562691 26.7406 BFGS: 212 10:58:01 -472.647302 26.4708 BFGS: 213 10:58:02 -476.620264 26.6231 BFGS: 214 10:58:02 -480.156144 26.6366 BFGS: 215 10:58:02 -483.588726 27.1194 BFGS: 216 10:58:03 -486.688224 27.4184 BFGS: 217 10:58:03 -489.625096 28.0823 BFGS: 218 10:58:04 -492.067244 29.2042 BFGS: 219 10:58:04 -493.701169 34.5530 BFGS: 220 10:58:04 -494.821469 28.1136 BFGS: 221 10:58:05 -497.306957 26.9099 BFGS: 222 10:58:05 -499.658410 29.3147 BFGS: 223 10:58:05 -501.792831 30.8649 BFGS: 224 10:58:06 -503.767211 30.2692 BFGS: 225 10:58:06 -505.373848 27.5957 BFGS: 226 10:58:06 -506.080416 30.1687 BFGS: 227 10:58:07 -506.409312 40.6035 BFGS: 228 10:58:07 -507.090559 51.3033 BFGS: 229 10:58:08 -507.800112 55.1452 BFGS: 230 10:58:08 -508.612475 55.6533 BFGS: 231 10:58:09 -509.586239 53.7025 BFGS: 232 10:58:09 -510.838051 48.8477 BFGS: 233 10:58:09 -512.476572 40.2006 BFGS: 234 10:58:10 -514.619963 25.4359 BFGS: 235 10:58:10 -517.097645 15.9414 BFGS: 236 10:58:11 -518.982063 12.4203 BFGS: 237 10:58:11 -521.149203 9.5180 BFGS: 238 10:58:11 -521.887189 10.5058 BFGS: 239 10:58:12 -522.238447 11.1635 BFGS: 240 10:58:12 -522.707648 10.4589 BFGS: 241 10:58:13 -523.129913 10.3956 BFGS: 242 10:58:13 -523.578459 8.5792 BFGS: 243 10:58:14 -524.001000 7.4116 BFGS: 244 10:58:14 -524.414559 5.8209 BFGS: 245 10:58:14 -524.704922 3.7011 BFGS: 246 10:58:15 -524.834111 3.1964 BFGS: 247 10:58:15 -524.985065 3.9410 BFGS: 248 10:58:15 -525.076312 3.9290 BFGS: 249 10:58:16 -525.206259 4.3477 BFGS: 250 10:58:16 -525.348338 6.1999 BFGS: 251 10:58:16 -525.477830 8.0506 BFGS: 252 10:58:17 -525.602560 9.7677 BFGS: 253 10:58:17 -525.729692 11.4611 BFGS: 254 10:58:18 -525.863995 13.1669 BFGS: 255 10:58:18 -526.020549 14.8628 BFGS: 256 10:58:19 -526.217262 16.5262 BFGS: 257 10:58:19 -526.486466 18.2123 BFGS: 258 10:58:19 -526.872515 19.8393 BFGS: 259 10:58:20 -527.444043 21.4617 BFGS: 260 10:58:20 -528.306551 22.9611 BFGS: 261 10:58:21 -529.596657 24.3509 BFGS: 262 10:58:21 -531.509906 25.4508 BFGS: 263 10:58:21 -534.281794 26.2582 BFGS: 264 10:58:21 -538.220902 26.5674 BFGS: 265 10:58:22 -542.970265 26.2652 BFGS: 266 10:58:22 -547.784494 25.3657 BFGS: 267 10:58:23 -552.605340 24.0248 BFGS: 268 10:58:23 -557.403929 30.4937 BFGS: 269 10:58:23 -562.217157 40.2443 BFGS: 270 10:58:24 -567.091625 50.3167 BFGS: 271 10:58:24 -572.064517 61.3349 BFGS: 272 10:58:24 -577.048437 73.3839 BFGS: 273 10:58:25 -581.316336 86.1396 BFGS: 274 10:58:25 -586.363295 97.9153 BFGS: 275 10:58:25 -591.213075 111.5393 BFGS: 276 10:58:26 -595.836474 123.2496 BFGS: 277 10:58:26 -599.781933 141.8283 BFGS: 278 10:58:26 -602.470464 145.7307 BFGS: 279 10:58:27 -604.159352 168.5693 BFGS: 280 10:58:27 -605.071089 170.2936 BFGS: 281 10:58:27 -605.882460 175.2056 BFGS: 282 10:58:27 -606.688661 177.8980 BFGS: 283 10:58:28 -607.499640 180.2511 BFGS: 284 10:58:28 -608.295991 182.4018 BFGS: 285 10:58:28 -609.078602 184.0176 BFGS: 286 10:58:29 -609.822504 185.9398 BFGS: 287 10:58:29 -610.538254 187.0540 BFGS: 288 10:58:29 -611.203536 188.7373 BFGS: 289 10:58:30 -611.827806 189.4850 BFGS: 290 10:58:30 -612.401313 190.5750 BFGS: 291 10:58:31 -612.925428 190.8641 BFGS: 292 10:58:31 -613.398373 191.2764 BFGS: 293 10:58:31 -613.821759 190.7326 BFGS: 294 10:58:32 -614.192360 190.5026 BFGS: 295 10:58:33 -614.516086 189.0685 BFGS: 296 10:58:33 -614.787126 188.5172 BFGS: 297 10:58:34 -615.018604 186.2321 BFGS: 298 10:58:34 -615.204506 185.9108 BFGS: 299 10:58:34 -615.359749 182.7783 BFGS: 300 10:58:35 -615.480432 183.6510 BFGS: 301 10:58:35 -615.583291 180.4805 BFGS: 302 10:58:35 -615.659659 182.6571 BFGS: 303 10:58:36 -615.706320 180.4114 BFGS: 304 10:58:36 -615.727263 182.9394 BFGS: 305 10:58:37 -615.736488 182.3658 BFGS: 306 10:58:37 -615.741192 182.6959 BFGS: 307 10:58:37 -615.745602 183.3898 BFGS: 308 10:58:38 -615.747375 183.7852 BFGS: 309 10:58:38 -615.748227 183.9882 BFGS: 310 10:58:38 -615.748553 184.1550 BFGS: 311 10:58:39 -615.748662 184.2020 BFGS: 312 10:58:40 -615.748682 184.2594 BFGS: 313 10:58:40 -615.748760 184.3968 BFGS: 314 10:58:40 -615.748904 184.5546 BFGS: 315 10:58:41 -615.749338 184.8500 BFGS: 316 10:58:41 -615.750412 185.3017 BFGS: 317 10:58:42 -615.753278 186.0453 BFGS: 318 10:58:42 -615.760715 187.2297 BFGS: 319 10:58:43 -615.780240 189.1279 BFGS: 320 10:58:43 -615.831305 192.1312 BFGS: 321 10:58:43 -615.965275 196.6518 BFGS: 322 10:58:44 -616.299785 203.5195 BFGS: 323 10:58:44 -617.227760 213.6221 BFGS: 324 10:58:44 -619.542218 225.6364 BFGS: 325 10:58:45 -624.570326 232.8772 BFGS: 326 10:58:45 -630.901402 229.3591 BFGS: 327 10:58:46 -637.990928 218.4406 BFGS: 328 10:58:46 -641.441070 211.9692 BFGS: 329 10:58:47 -647.092028 198.3483 BFGS: 330 10:58:47 -650.477435 189.8335 BFGS: 331 10:58:48 -656.349128 172.2166 BFGS: 332 10:58:48 -660.803861 157.2566 BFGS: 333 10:58:48 -666.220075 136.4653 BFGS: 334 10:58:49 -670.705361 117.1748 BFGS: 335 10:58:49 -674.171725 100.5207 BFGS: 336 10:58:50 -677.112158 84.5924 BFGS: 337 10:58:50 -679.670592 67.8915 BFGS: 338 10:58:51 -681.478593 53.8433 BFGS: 339 10:58:51 -682.576136 44.6591 BFGS: 340 10:58:52 -683.411135 37.2355 BFGS: 341 10:58:52 -684.096164 30.5329 BFGS: 342 10:58:52 -684.640145 24.7625 BFGS: 343 10:58:53 -685.114797 18.1907 BFGS: 344 10:58:53 -685.419571 14.8953 BFGS: 345 10:58:53 -685.644375 5.8608 BFGS: 346 10:58:54 -685.901190 7.4692 BFGS: 347 10:58:55 -686.182964 5.2928 BFGS: 348 10:58:55 -686.352411 2.4892 BFGS: 349 10:58:55 -686.392234 0.5593 BFGS: 350 10:58:56 -686.394359 0.7078 BFGS: 351 10:58:56 -686.396294 0.5289 BFGS: 352 10:58:57 -686.397028 0.2511 BFGS: 353 10:58:57 -686.397097 0.0627 BFGS: 354 10:58:58 -686.397104 0.0348 BFGS: 355 10:58:58 -686.397104 0.0240 BFGS: 356 10:58:59 -686.397105 0.0047 BFGS: 357 10:58:59 -686.397105 0.0010 BFGS: 358 10:58:59 -686.397105 0.0007 BFGS: 359 10:59:00 -686.397105 0.0002 BFGS: 360 10:59:00 -686.397105 0.0000 BFGS: 361 10:59:01 -686.397105 0.0000 BFGS: 362 10:59:01 -686.397105 0.0000 BFGS: 363 10:59:01 -686.397105 0.0000 BFGS: 364 10:59:02 -686.397105 0.0000 BFGS: 365 10:59:02 -686.397105 0.0000 Minimization converged after 365 steps. Maximum force component: 3.968192361346547e-09 eV/Angstrom Maximum stress component: 3.996969135992362e-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 3.45442741e-01] [5.00000000e-01 3.15217164e-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] [4.18730212e-32 5.00000000e-01 6.49841048e-01] [5.00000000e-01 6.62758509e-30 3.50158952e-01]] cellpar = Cell([[1.912334523129897, 9.600880221357144e-36, -7.631958963642295e-35], [1.6842230783636107e-36, 1.9123345231299553, 2.545142857966847e-17], [-5.973912182106586e-35, 4.042675201787233e-17, 4.861473726305866]]) forces = [[-3.49367788e-44 2.36077746e-26 2.84309891e-09] [ 3.49367788e-44 -2.35941975e-26 -2.84309891e-09] [-4.68689248e-10 -4.68689248e-10 -2.24758347e-10] [ 4.68689248e-10 4.68689248e-10 -2.24758347e-10] [-4.68689248e-10 4.68689248e-10 2.24758347e-10] [ 4.68689248e-10 -4.68689248e-10 2.24758347e-10] [-1.41843394e-09 -1.41843394e-09 3.23012510e-10] [ 1.41843394e-09 1.41843394e-09 3.23012510e-10] [-1.41843394e-09 1.41843394e-09 -3.23012510e-10] [ 1.41843394e-09 -1.41843394e-09 -3.23012510e-10] [ 3.96819236e-09 3.96819236e-09 -1.02034873e-09] [-3.96819236e-09 -3.96819236e-09 -1.02034873e-09] [ 3.96819236e-09 -3.96819236e-09 1.02034873e-09] [-3.96819236e-09 3.96819236e-09 1.02034873e-09] [-3.62055826e-29 -4.14232076e-27 -4.98130137e-10] [ 2.41370551e-29 4.14232076e-27 4.98130137e-10]] stress = [-2.60717740e-10 -2.60717740e-10 -3.99696914e-10 -1.48254305e-25 2.85379040e-44 9.70217735e-60] energy per atom = -42.899819036545615 =============================================== 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