element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_oP40_61_c_2c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0164', '1.2412063', '1.0495838', '0.05969915', '0.76418814', '0.8630541', '0.11575454', '0.98374928', '0.78887849', '0.27462955', '0.89710372', '0.95215505', '0.15961953', '0.89034722', '0.86490724', '0.97089669', '0.6492836', '0.8625055'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'N'] representative atom coordinates = [[0.05969915 0.76418814 0.8630541 ] [0.11575454 0.98374928 0.78887849] [0.27462955 0.89710372 0.95215505] [0.15961953 0.89034722 0.86490724] [0.97089669 0.6492836 0.8625055 ]] spacegroup = 61 cell = [[7.0164, 0, 0], [0, 8.7088, 0], [0, 0, 7.3643]] ========================================= Step Time Energy fmax BFGS: 0 17:46:29 291.923592 833.184563 BFGS: 1 17:46:30 -16.010669 253.586188 BFGS: 2 17:46:30 -120.970484 220.466248 BFGS: 3 17:46:31 -144.177600 194.225154 BFGS: 4 17:46:31 -204.101979 118.346567 BFGS: 5 17:46:32 -239.461998 63.874083 BFGS: 6 17:46:32 -246.930683 40.637919 BFGS: 7 17:46:33 -256.774417 22.093960 BFGS: 8 17:46:34 -261.746736 11.261163 BFGS: 9 17:46:34 -263.419198 5.915351 BFGS: 10 17:46:34 -264.149276 4.273157 BFGS: 11 17:46:35 -264.863722 4.925279 BFGS: 12 17:46:35 -265.539344 6.361695 BFGS: 13 17:46:35 -266.247185 7.759391 BFGS: 14 17:46:35 -267.055081 9.106829 BFGS: 15 17:46:35 -268.074994 10.383599 BFGS: 16 17:46:35 -269.503684 11.606822 BFGS: 17 17:46:36 -271.705307 12.731580 BFGS: 18 17:46:36 -275.298422 13.660498 BFGS: 19 17:46:36 -281.182708 14.192500 BFGS: 20 17:46:37 -289.719161 14.244769 BFGS: 21 17:46:38 -299.465362 14.137402 BFGS: 22 17:46:38 -304.507851 20.262425 BFGS: 23 17:46:38 -306.645933 19.634685 BFGS: 24 17:46:39 -308.151617 21.612801 BFGS: 25 17:46:39 -309.631025 21.964912 BFGS: 26 17:46:40 -311.062413 21.950826 BFGS: 27 17:46:40 -312.438621 21.628158 BFGS: 28 17:46:41 -313.749041 21.119044 BFGS: 29 17:46:41 -314.990845 20.471601 BFGS: 30 17:46:42 -316.165765 19.728114 BFGS: 31 17:46:42 -317.278398 18.918926 BFGS: 32 17:46:42 -318.334706 18.069981 BFGS: 33 17:46:42 -319.341269 17.202954 BFGS: 34 17:46:42 -320.304888 16.336590 BFGS: 35 17:46:43 -321.232440 15.487077 BFGS: 36 17:46:43 -322.130854 14.668512 BFGS: 37 17:46:43 -323.006325 13.887096 BFGS: 38 17:46:44 -323.866586 13.175913 BFGS: 39 17:46:44 -324.719660 12.511044 BFGS: 40 17:46:45 -325.571704 11.919802 BFGS: 41 17:46:45 -326.427602 11.376153 BFGS: 42 17:46:46 -327.287353 10.849438 BFGS: 43 17:46:47 -328.162129 10.418426 BFGS: 44 17:46:47 -329.064642 10.029804 BFGS: 45 17:46:48 -330.010710 9.766878 BFGS: 46 17:46:48 -331.026229 9.520047 BFGS: 47 17:46:49 -332.128925 9.417198 BFGS: 48 17:46:49 -333.369454 9.267184 BFGS: 49 17:46:50 -334.760659 9.338045 BFGS: 50 17:46:50 -336.499213 9.067546 BFGS: 51 17:46:50 -338.215601 8.650208 BFGS: 52 17:46:51 -340.927944 10.377414 BFGS: 53 17:46:51 -344.044355 10.627328 BFGS: 54 17:46:51 -349.275308 11.513282 BFGS: 55 17:46:52 -354.340227 11.637894 BFGS: 56 17:46:52 -359.234523 15.858613 BFGS: 57 17:46:53 -363.977821 19.183727 BFGS: 58 17:46:53 -368.667663 21.583767 BFGS: 59 17:46:53 -373.345383 23.098897 BFGS: 60 17:46:54 -377.736893 23.777569 BFGS: 61 17:46:54 -381.097875 23.761692 BFGS: 62 17:46:54 -383.356800 23.349835 BFGS: 63 17:46:55 -385.273087 22.737992 BFGS: 64 17:46:55 -387.119388 21.972155 BFGS: 65 17:46:55 -388.918280 21.060157 BFGS: 66 17:46:56 -390.652759 19.999445 BFGS: 67 17:46:56 -392.298762 18.794400 BFGS: 68 17:46:57 -393.831172 17.468855 BFGS: 69 17:46:57 -395.230450 16.830110 BFGS: 70 17:46:57 -396.488275 16.364976 BFGS: 71 17:46:58 -397.608404 15.850159 BFGS: 72 17:46:58 -398.603642 15.297378 BFGS: 73 17:46:59 -399.493601 14.727782 BFGS: 74 17:47:00 -400.299622 14.163545 BFGS: 75 17:47:01 -401.041737 13.623413 BFGS: 76 17:47:01 -401.738055 13.117185 BFGS: 77 17:47:03 -402.399728 12.654086 BFGS: 78 17:47:04 -403.036939 12.232828 BFGS: 79 17:47:05 -403.657086 11.880432 BFGS: 80 17:47:06 -404.265664 11.895358 BFGS: 81 17:47:07 -404.866662 11.914156 BFGS: 82 17:47:08 -405.463099 11.938454 BFGS: 83 17:47:08 -406.057242 11.967902 BFGS: 84 17:47:09 -406.650878 12.003385 BFGS: 85 17:47:10 -407.245734 12.044687 BFGS: 86 17:47:10 -407.842746 12.094650 BFGS: 87 17:47:11 -408.442599 12.149810 BFGS: 88 17:47:12 -409.045430 12.208834 BFGS: 89 17:47:13 -409.651542 12.266830 BFGS: 90 17:47:14 -410.266521 12.333799 BFGS: 91 17:47:15 -410.896413 12.421435 BFGS: 92 17:47:16 -411.550648 12.507390 BFGS: 93 17:47:16 -412.235946 12.617250 BFGS: 94 17:47:17 -412.963662 12.728024 BFGS: 95 17:47:17 -413.748932 12.862354 BFGS: 96 17:47:18 -414.610222 13.001284 BFGS: 97 17:47:19 -415.572869 13.162010 BFGS: 98 17:47:20 -416.666959 13.323097 BFGS: 99 17:47:21 -417.931831 13.492520 BFGS: 100 17:47:22 -419.411527 13.644125 BFGS: 101 17:47:23 -421.157740 13.775675 BFGS: 102 17:47:24 -423.222454 13.863523 BFGS: 103 17:47:25 -425.655995 13.906236 BFGS: 104 17:47:26 -428.461042 13.906106 BFGS: 105 17:47:27 -431.544561 13.853478 BFGS: 106 17:47:28 -434.539430 13.755894 BFGS: 107 17:47:28 -436.870605 13.536507 BFGS: 108 17:47:29 -438.525041 13.259359 BFGS: 109 17:47:29 -439.822134 12.963021 BFGS: 110 17:47:29 -440.963376 12.681565 BFGS: 111 17:47:29 -442.026346 12.392913 BFGS: 112 17:47:30 -443.044532 12.118446 BFGS: 113 17:47:30 -444.017234 11.828527 BFGS: 114 17:47:31 -444.932909 11.574057 BFGS: 115 17:47:32 -445.801513 11.301998 BFGS: 116 17:47:33 -446.628964 11.090648 BFGS: 117 17:47:33 -447.423213 10.833318 BFGS: 118 17:47:34 -448.186753 10.678366 BFGS: 119 17:47:35 -448.927166 10.439920 BFGS: 120 17:47:35 -449.644957 10.320234 BFGS: 121 17:47:36 -450.347571 10.123269 BFGS: 122 17:47:36 -451.032725 10.024868 BFGS: 123 17:47:37 -451.705510 9.874751 BFGS: 124 17:47:37 -452.366412 9.781097 BFGS: 125 17:47:38 -453.017858 9.669955 BFGS: 126 17:47:39 -453.660576 9.586486 BFGS: 127 17:47:39 -454.296034 9.500289 BFGS: 128 17:47:40 -454.925192 9.441396 BFGS: 129 17:47:40 -455.548749 9.889559 BFGS: 130 17:47:41 -456.166773 10.341647 BFGS: 131 17:47:42 -456.781404 10.797366 BFGS: 132 17:47:42 -457.392103 11.251323 BFGS: 133 17:47:43 -457.999414 11.706037 BFGS: 134 17:47:43 -458.603430 12.160204 BFGS: 135 17:47:44 -459.205208 12.623039 BFGS: 136 17:47:45 -459.805309 13.070782 BFGS: 137 17:47:45 -460.402626 13.527843 BFGS: 138 17:47:46 -460.997730 13.984548 BFGS: 139 17:47:46 -461.590056 14.437220 BFGS: 140 17:47:47 -462.181811 14.892089 BFGS: 141 17:47:48 -462.771024 15.346328 BFGS: 142 17:47:48 -463.358165 15.799715 BFGS: 143 17:47:49 -463.943249 16.252067 BFGS: 144 17:47:49 -464.526303 16.709029 BFGS: 145 17:47:50 -465.107617 17.159974 BFGS: 146 17:47:51 -465.686852 17.610094 BFGS: 147 17:47:51 -466.264209 18.059023 BFGS: 148 17:47:52 -466.839606 18.506604 BFGS: 149 17:47:52 -467.413107 18.952855 BFGS: 150 17:47:53 -467.985152 19.392681 BFGS: 151 17:47:54 -468.565097 19.873388 BFGS: 152 17:47:55 -469.147842 20.353280 BFGS: 153 17:47:57 -469.732569 20.836588 BFGS: 154 17:47:58 -470.319194 21.325783 BFGS: 155 17:48:00 -470.906868 21.817644 BFGS: 156 17:48:01 -471.495907 22.315513 BFGS: 157 17:48:01 -472.085812 22.826031 BFGS: 158 17:48:02 -472.676670 23.345307 BFGS: 159 17:48:02 -473.267679 23.885024 BFGS: 160 17:48:03 -473.859106 24.429333 BFGS: 161 17:48:04 -474.449606 24.981052 BFGS: 162 17:48:06 -475.038695 25.538031 BFGS: 163 17:48:07 -475.625776 26.098311 BFGS: 164 17:48:08 -476.211042 26.654968 BFGS: 165 17:48:09 -476.793029 27.206642 BFGS: 166 17:48:10 -477.372562 27.744090 BFGS: 167 17:48:11 -477.950414 28.283728 BFGS: 168 17:48:12 -478.527624 28.797206 BFGS: 169 17:48:14 -479.104347 29.293376 BFGS: 170 17:48:15 -479.680473 29.768972 BFGS: 171 17:48:16 -480.257203 30.219301 BFGS: 172 17:48:18 -480.834705 30.646745 BFGS: 173 17:48:19 -481.413876 31.047704 BFGS: 174 17:48:21 -481.998100 31.432680 BFGS: 175 17:48:23 -482.587705 31.797205 BFGS: 176 17:48:24 -483.182968 32.134061 BFGS: 177 17:48:26 -483.785461 32.442930 BFGS: 178 17:48:27 -484.396570 32.730654 BFGS: 179 17:48:28 -485.016905 33.002323 BFGS: 180 17:48:30 -485.647524 33.253024 BFGS: 181 17:48:31 -486.288779 33.489483 BFGS: 182 17:48:32 -486.940856 33.712782 BFGS: 183 17:48:34 -487.603916 33.925298 BFGS: 184 17:48:35 -488.278070 34.128380 BFGS: 185 17:48:36 -488.963437 34.323432 BFGS: 186 17:48:38 -489.660153 34.511483 BFGS: 187 17:48:39 -490.368394 34.693451 BFGS: 188 17:48:41 -491.088372 34.870052 BFGS: 189 17:48:42 -491.820343 35.041897 BFGS: 190 17:48:44 -492.564598 35.209473 BFGS: 191 17:48:46 -493.321466 35.373194 BFGS: 192 17:48:48 -494.091305 35.533397 BFGS: 193 17:48:49 -494.874777 35.690368 BFGS: 194 17:48:51 -495.672141 35.844524 BFGS: 195 17:48:54 -496.484086 35.996494 BFGS: 196 17:48:55 -497.310596 36.143223 BFGS: 197 17:48:57 -498.152486 36.291226 BFGS: 198 17:48:59 -499.011818 36.433605 BFGS: 199 17:49:00 -499.887224 36.572260 BFGS: 200 17:49:02 -500.779259 36.710129 BFGS: 201 17:49:03 -501.688397 36.845728 BFGS: 202 17:49:04 -502.615169 36.979464 BFGS: 203 17:49:06 -503.560182 37.112700 BFGS: 204 17:49:07 -504.525126 37.246933 BFGS: 205 17:49:08 -505.510111 37.375736 BFGS: 206 17:49:09 -506.515257 37.496837 BFGS: 207 17:49:10 -507.542812 37.606537 BFGS: 208 17:49:11 -508.592099 37.723849 BFGS: 209 17:49:12 -509.662907 37.836105 BFGS: 210 17:49:14 -510.756121 37.946804 BFGS: 211 17:49:15 -511.872363 38.052844 BFGS: 212 17:49:16 -513.012362 38.156699 BFGS: 213 17:49:17 -514.176910 38.253152 BFGS: 214 17:49:18 -515.367090 38.337608 BFGS: 215 17:49:19 -516.583849 38.422283 BFGS: 216 17:49:20 -517.827280 38.497348 BFGS: 217 17:49:21 -519.098747 38.565168 BFGS: 218 17:49:22 -520.398531 38.625064 BFGS: 219 17:49:23 -521.728087 38.672265 BFGS: 220 17:49:24 -523.087249 38.705503 BFGS: 221 17:49:25 -524.477645 38.726681 BFGS: 222 17:49:26 -525.899934 38.731295 BFGS: 223 17:49:27 -527.355188 38.715652 BFGS: 224 17:49:28 -528.844464 38.682454 BFGS: 225 17:49:29 -530.369067 38.622707 BFGS: 226 17:49:30 -531.928762 38.538969 BFGS: 227 17:49:31 -533.524758 38.425146 BFGS: 228 17:49:32 -535.157404 38.276534 BFGS: 229 17:49:33 -536.827140 38.087965 BFGS: 230 17:49:34 -538.534009 37.853362 BFGS: 231 17:49:36 -540.277738 37.565877 BFGS: 232 17:49:37 -542.057528 37.217608 BFGS: 233 17:49:38 -543.871947 36.799718 BFGS: 234 17:49:39 -545.718733 36.302668 BFGS: 235 17:49:40 -547.594571 35.717261 BFGS: 236 17:49:41 -549.494279 35.038404 BFGS: 237 17:49:43 -551.383739 34.327136 BFGS: 238 17:49:44 -553.254078 33.619093 BFGS: 239 17:49:44 -555.099299 32.910345 BFGS: 240 17:49:46 -556.907133 32.229128 BFGS: 241 17:49:47 -558.677171 31.580370 BFGS: 242 17:49:48 -560.411750 30.965741 BFGS: 243 17:49:49 -562.115917 30.382551 BFGS: 244 17:49:50 -563.795697 29.825439 BFGS: 245 17:49:51 -565.457137 29.287682 BFGS: 246 17:49:53 -567.105823 28.762527 BFGS: 247 17:49:54 -568.746420 28.241607 BFGS: 248 17:49:55 -570.380844 27.721771 BFGS: 249 17:49:56 -572.009050 27.202788 BFGS: 250 17:49:57 -573.630903 26.682981 BFGS: 251 17:49:59 -575.248219 26.161258 BFGS: 252 17:50:00 -576.856800 25.633909 BFGS: 253 17:50:01 -578.456947 25.236034 BFGS: 254 17:50:03 -580.046724 25.543795 BFGS: 255 17:50:03 -581.624520 25.837738 BFGS: 256 17:50:04 -583.187724 26.123279 BFGS: 257 17:50:05 -584.733341 26.422876 BFGS: 258 17:50:06 -586.257913 26.662337 BFGS: 259 17:50:06 -587.762794 26.885302 BFGS: 260 17:50:07 -589.245044 27.099120 BFGS: 261 17:50:07 -590.703813 27.295982 BFGS: 262 17:50:08 -592.138589 27.469386 BFGS: 263 17:50:09 -593.547570 27.619536 BFGS: 264 17:50:09 -594.931870 27.753894 BFGS: 265 17:50:10 -596.292390 27.876187 BFGS: 266 17:50:11 -597.630902 27.984774 BFGS: 267 17:50:11 -598.948313 28.089327 BFGS: 268 17:50:12 -600.247219 28.192096 BFGS: 269 17:50:13 -601.527305 28.278652 BFGS: 270 17:50:13 -602.791397 28.361681 BFGS: 271 17:50:14 -604.040586 28.445119 BFGS: 272 17:50:14 -605.277419 28.532217 BFGS: 273 17:50:14 -606.501944 28.610420 BFGS: 274 17:50:15 -607.716599 28.689156 BFGS: 275 17:50:15 -608.922323 28.768394 BFGS: 276 17:50:15 -610.120509 28.849462 BFGS: 277 17:50:15 -611.312233 28.932778 BFGS: 278 17:50:16 -612.498686 29.019886 BFGS: 279 17:50:16 -613.681390 29.110326 BFGS: 280 17:50:17 -614.860549 29.203680 BFGS: 281 17:50:18 -616.037433 29.299300 BFGS: 282 17:50:19 -617.212537 29.399888 BFGS: 283 17:50:20 -618.387338 29.502335 BFGS: 284 17:50:21 -619.562738 29.616459 BFGS: 285 17:50:22 -620.740810 29.726205 BFGS: 286 17:50:23 -621.921252 29.846235 BFGS: 287 17:50:24 -623.107073 29.960332 BFGS: 288 17:50:25 -624.297879 30.071390 BFGS: 289 17:50:25 -625.497481 30.197971 BFGS: 290 17:50:26 -626.704562 30.325011 BFGS: 291 17:50:27 -627.922734 30.459714 BFGS: 292 17:50:28 -629.152598 30.598237 BFGS: 293 17:50:29 -630.397407 30.754616 BFGS: 294 17:50:30 -631.658593 30.910577 BFGS: 295 17:50:31 -632.939612 31.072863 BFGS: 296 17:50:32 -634.242052 31.243976 BFGS: 297 17:50:33 -635.567998 31.431059 BFGS: 298 17:50:34 -636.918634 31.613317 BFGS: 299 17:50:35 -638.296214 31.804542 BFGS: 300 17:50:36 -639.702680 32.006456 BFGS: 301 17:50:36 -641.138984 32.214769 BFGS: 302 17:50:37 -642.608288 32.448414 BFGS: 303 17:50:38 -644.112145 32.673696 BFGS: 304 17:50:39 -645.651833 32.907006 BFGS: 305 17:50:40 -647.228638 33.148111 BFGS: 306 17:50:40 -648.844060 33.403635 BFGS: 307 17:50:41 -650.501448 33.657030 BFGS: 308 17:50:42 -652.199194 33.923818 BFGS: 309 17:50:43 -653.935830 34.184798 BFGS: 310 17:50:44 -655.714723 34.454033 BFGS: 311 17:50:45 -657.533061 34.720988 BFGS: 312 17:50:45 -659.392467 34.992529 BFGS: 313 17:50:46 -661.289972 35.259068 BFGS: 314 17:50:47 -663.226182 35.526416 BFGS: 315 17:50:47 -665.197420 35.785156 BFGS: 316 17:50:48 -667.203416 36.040691 BFGS: 317 17:50:49 -669.239726 36.286184 BFGS: 318 17:50:50 -671.306633 36.520068 BFGS: 319 17:50:50 -673.397233 36.737937 BFGS: 320 17:50:51 -675.510352 36.945384 BFGS: 321 17:50:51 -677.639754 37.129938 BFGS: 322 17:50:52 -679.784672 37.302236 BFGS: 323 17:50:53 -681.937706 37.446460 BFGS: 324 17:50:53 -684.099930 37.579808 BFGS: 325 17:50:54 -686.262517 37.678774 BFGS: 326 17:50:54 -688.431357 37.785283 BFGS: 327 17:50:55 -690.595505 37.837950 BFGS: 328 17:50:56 -692.774423 37.932647 BFGS: 329 17:50:56 -694.977545 38.343415 BFGS: 330 17:50:57 -697.171391 38.316994 BFGS: 331 17:50:57 -699.365193 38.264734 BFGS: 332 17:50:57 -701.543531 38.168761 BFGS: 333 17:50:58 -703.684675 37.998613 BFGS: 334 17:50:58 -705.752966 37.746113 BFGS: 335 17:50:59 -707.716570 37.405781 BFGS: 336 17:51:00 -709.613761 37.072815 BFGS: 337 17:51:00 -711.476878 36.747124 BFGS: 338 17:51:01 -713.324611 36.436029 BFGS: 339 17:51:02 -715.164951 36.113883 BFGS: 340 17:51:02 -717.006174 35.801676 BFGS: 341 17:51:03 -718.850517 35.495362 BFGS: 342 17:51:04 -720.700851 35.189882 BFGS: 343 17:51:04 -722.558554 34.885300 BFGS: 344 17:51:05 -724.424197 34.579832 BFGS: 345 17:51:06 -726.298630 34.277262 BFGS: 346 17:51:06 -728.181570 33.963592 BFGS: 347 17:51:07 -730.074426 33.642439 BFGS: 348 17:51:07 -731.977460 33.315657 BFGS: 349 17:51:08 -733.891671 32.988114 BFGS: 350 17:51:09 -735.817246 32.656956 BFGS: 351 17:51:09 -737.755828 32.302649 BFGS: 352 17:51:10 -739.705048 31.947677 BFGS: 353 17:51:11 -741.666785 31.569631 BFGS: 354 17:51:11 -743.640596 31.173430 BFGS: 355 17:51:12 -745.626987 30.769103 BFGS: 356 17:51:13 -747.565089 30.354072 BFGS: 357 17:51:13 -749.446970 29.934024 BFGS: 358 17:51:14 -751.274284 29.510208 BFGS: 359 17:51:15 -753.048314 29.085743 BFGS: 360 17:51:15 -754.770812 28.665096 BFGS: 361 17:51:16 -756.445058 28.245016 BFGS: 362 17:51:16 -758.071862 27.835242 BFGS: 363 17:51:17 -759.653284 27.429786 BFGS: 364 17:51:17 -761.192517 27.007523 BFGS: 365 17:51:18 -762.687228 26.593026 BFGS: 366 17:51:18 -764.142914 26.181871 BFGS: 367 17:51:19 -765.561712 25.768404 BFGS: 368 17:51:19 -766.949622 25.363894 BFGS: 369 17:51:20 -768.308594 24.956837 BFGS: 370 17:51:21 -769.638798 24.545734 BFGS: 371 17:51:21 -770.944678 24.143144 BFGS: 372 17:51:22 -772.227614 23.737165 BFGS: 373 17:51:22 -773.489911 23.338313 BFGS: 374 17:51:23 -774.731448 22.935279 BFGS: 375 17:51:23 -775.956691 22.548716 BFGS: 376 17:51:24 -777.168744 22.147160 BFGS: 377 17:51:24 -778.367916 21.751116 BFGS: 378 17:51:24 -779.554878 21.348323 BFGS: 379 17:51:24 -780.733337 20.951848 BFGS: 380 17:51:24 -781.902204 20.545864 BFGS: 381 17:51:24 -783.063679 20.147171 BFGS: 382 17:51:24 -784.221086 19.737071 BFGS: 383 17:51:26 -785.374236 19.324026 BFGS: 384 17:51:26 -786.526461 18.902550 BFGS: 385 17:51:27 -787.677578 18.475994 BFGS: 386 17:51:28 -788.827787 18.044056 BFGS: 387 17:51:29 -789.975863 17.611217 BFGS: 388 17:51:30 -791.125166 17.171166 BFGS: 389 17:51:31 -792.274909 16.740627 BFGS: 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BFGS: 677 17:55:58 -1825.028742 68.240731 BFGS: 678 17:55:59 -1829.225607 69.834869 BFGS: 679 17:56:00 -1833.814155 70.003517 BFGS: 680 17:56:02 -1838.005347 71.178145 BFGS: 681 17:56:03 -1842.445134 71.093492 BFGS: 682 17:56:05 -1846.736042 71.930655 BFGS: 683 17:56:06 -1851.136354 70.955780 BFGS: 684 17:56:07 -1855.741770 71.836892 BFGS: 685 17:56:08 -1860.083148 68.632649 BFGS: 686 17:56:09 -1865.237642 69.044160 BFGS: 687 17:56:10 -1869.645712 63.850749 BFGS: 688 17:56:11 -1874.437338 59.588241 BFGS: 689 17:56:12 -1878.942322 51.999844 BFGS: 690 17:56:13 -1882.628300 45.935903 BFGS: 691 17:56:14 -1886.854578 49.614373 BFGS: 692 17:56:15 -1890.020232 50.868098 BFGS: 693 17:56:15 -1893.513071 51.034198 BFGS: 694 17:56:16 -1899.078896 50.071108 BFGS: 695 17:56:17 -1906.802889 50.595451 BFGS: 696 17:56:18 -1917.480802 52.462401 BFGS: 697 17:56:19 -1927.043053 54.494553 BFGS: 698 17:56:20 -1935.008315 55.321572 BFGS: 699 17:56:21 -1942.460181 55.306006 BFGS: 700 17:56:21 -1949.623228 54.602568 BFGS: 701 17:56:22 -1956.478528 53.415606 BFGS: 702 17:56:23 -1963.072102 51.863033 BFGS: 703 17:56:24 -1969.420656 50.023560 BFGS: 704 17:56:24 -1975.594442 47.892173 BFGS: 705 17:56:25 -1981.611162 45.512243 BFGS: 706 17:56:26 -1987.512994 42.820101 BFGS: 707 17:56:27 -1993.240610 41.360026 BFGS: 708 17:56:28 -1998.776383 41.855746 BFGS: 709 17:56:28 -2003.998349 41.921009 BFGS: 710 17:56:29 -2008.912384 41.679715 BFGS: 711 17:56:30 -2013.451482 41.287651 BFGS: 712 17:56:31 -2017.753700 40.711123 BFGS: 713 17:56:31 -2021.789053 40.299191 BFGS: 714 17:56:32 -2025.740485 42.257116 BFGS: 715 17:56:33 -2029.575023 44.020753 BFGS: 716 17:56:34 -2033.477580 45.947410 BFGS: 717 17:56:35 -2037.325167 47.549379 BFGS: 718 17:56:36 -2041.301267 49.394597 BFGS: 719 17:56:37 -2045.177720 50.591326 BFGS: 720 17:56:39 -2049.197454 51.973917 BFGS: 721 17:56:40 -2053.234828 51.972405 BFGS: 722 17:56:41 -2056.555796 51.723450 BFGS: 723 17:56:43 -2059.273156 50.583393 BFGS: 724 17:56:44 -2061.970442 49.500870 BFGS: 725 17:56:45 -2064.511909 48.163685 BFGS: 726 17:56:46 -2066.905321 46.868972 BFGS: 727 17:56:48 -2069.135225 45.453962 BFGS: 728 17:56:49 -2071.224384 44.031949 BFGS: 729 17:56:50 -2073.171991 42.555652 BFGS: 730 17:56:52 -2075.007863 41.093959 BFGS: 731 17:56:53 -2076.743018 39.655604 BFGS: 732 17:56:54 -2078.393255 38.155891 BFGS: 733 17:56:56 -2079.969462 36.652296 BFGS: 734 17:56:57 -2081.479694 35.909129 BFGS: 735 17:56:58 -2082.931636 35.988644 BFGS: 736 17:56:59 -2084.329186 35.968262 BFGS: 737 17:57:00 -2085.676676 35.840188 BFGS: 738 17:57:02 -2086.977494 35.609376 BFGS: 739 17:57:04 -2088.232222 35.283787 BFGS: 740 17:57:05 -2089.442356 34.867181 BFGS: 741 17:57:06 -2090.608710 34.555666 BFGS: 742 17:57:08 -2091.732659 35.174644 BFGS: 743 17:57:10 -2092.814829 35.809653 BFGS: 744 17:57:11 -2093.856002 36.414691 BFGS: 745 17:57:13 -2094.856450 37.093521 BFGS: 746 17:57:14 -2095.817794 37.803680 BFGS: 747 17:57:16 -2096.741866 38.510092 BFGS: 748 17:57:17 -2097.629595 39.286546 BFGS: 749 17:57:19 -2098.482888 40.102552 BFGS: 750 17:57:20 -2099.305039 40.958561 BFGS: 751 17:57:22 -2100.093240 41.902840 BFGS: 752 17:57:23 -2100.853725 42.884979 BFGS: 753 17:57:24 -2101.590030 43.965389 BFGS: 754 17:57:25 -2102.301163 45.135293 BFGS: 755 17:57:26 -2102.988692 46.375961 BFGS: 756 17:57:27 -2103.656606 47.733342 BFGS: 757 17:57:29 -2104.312780 49.249274 BFGS: 758 17:57:30 -2104.954619 50.915664 BFGS: 759 17:57:31 -2105.562856 52.767357 BFGS: 760 17:57:32 -2106.154359 54.724362 BFGS: 761 17:57:33 -2106.737522 57.034681 BFGS: 762 17:57:34 -2107.477044 59.764672 BFGS: 763 17:57:35 -2108.302735 62.047657 BFGS: 764 17:57:36 -2108.973105 62.701487 BFGS: 765 17:57:37 -2109.537439 62.769716 BFGS: 766 17:57:38 -2110.072861 62.533835 BFGS: 767 17:57:40 -2110.596858 62.159987 BFGS: 768 17:57:41 -2111.125441 61.655873 BFGS: 769 17:57:42 -2111.670896 61.084482 BFGS: 770 17:57:43 -2112.250844 60.466905 BFGS: 771 17:57:44 -2112.881565 59.728424 BFGS: 772 17:57:45 -2113.581273 58.917769 BFGS: 773 17:57:46 -2114.385216 57.989098 BFGS: 774 17:57:47 -2115.338243 56.965952 BFGS: 775 17:57:48 -2116.530785 55.726977 BFGS: 776 17:57:50 -2118.148935 54.179446 BFGS: 777 17:57:51 -2120.821715 51.856453 BFGS: 778 17:57:52 -2124.379907 49.470524 BFGS: 779 17:57:53 -2125.638731 49.865216 BFGS: 780 17:57:54 -2126.601094 50.379310 BFGS: 781 17:57:55 -2127.464111 50.946547 BFGS: 782 17:57:56 -2128.269857 51.488646 BFGS: 783 17:57:57 -2129.026123 51.966982 BFGS: 784 17:57:59 -2129.736340 52.441474 BFGS: 785 17:58:00 -2130.399497 52.858599 BFGS: 786 17:58:01 -2131.013407 53.210726 BFGS: 787 17:58:04 -2131.577886 53.525814 BFGS: 788 17:58:06 -2132.090872 53.817549 BFGS: 789 17:58:08 -2132.553974 54.037921 BFGS: 790 17:58:09 -2132.969325 54.186855 BFGS: 791 17:58:11 -2133.342099 54.252209 BFGS: 792 17:58:12 -2133.678554 54.280008 BFGS: 793 17:58:13 -2133.990129 54.195780 BFGS: 794 17:58:14 -2134.291870 54.082983 BFGS: 795 17:58:16 -2134.605136 53.917554 BFGS: 796 17:58:18 -2134.953850 53.639211 BFGS: 797 17:58:19 -2135.384363 53.394521 BFGS: 798 17:58:20 -2135.999476 53.118001 BFGS: 799 17:58:22 -2136.559235 53.412281 BFGS: 800 17:58:24 -2137.090490 53.936377 BFGS: 801 17:58:26 -2137.451042 54.095878 BFGS: 802 17:58:28 -2137.850963 53.882758 BFGS: 803 17:58:30 -2138.363393 53.533464 BFGS: 804 17:58:30 -2139.019523 52.953041 BFGS: 805 17:58:31 -2139.891862 52.024684 BFGS: 806 17:58:32 -2141.145032 50.265219 BFGS: 807 17:58:34 -2142.191583 48.438610 BFGS: 808 17:58:36 -2142.923025 47.969509 BFGS: 809 17:58:38 -2143.337272 48.583688 BFGS: 810 17:58:40 -2143.718778 49.826928 BFGS: 811 17:58:43 -2144.032811 50.568516 BFGS: 812 17:58:45 -2144.407052 51.433625 BFGS: 813 17:58:47 -2144.641597 51.203000 BFGS: 814 17:58:48 -2144.837493 50.676164 BFGS: 815 17:58:49 -2144.890989 50.376757 BFGS: 816 17:58:49 -2144.931586 50.051475 BFGS: 817 17:58:50 -2144.944408 49.995295 BFGS: 818 17:58:52 -2144.990286 49.744371 BFGS: 819 17:58:53 -2145.021529 49.858939 BFGS: 820 17:58:54 -2145.445888 49.911391 BFGS: 821 17:58:55 -2146.779395 49.928866 BFGS: 822 17:58:56 -2149.275077 48.892057 BFGS: 823 17:58:57 -2151.818103 47.373156 BFGS: 824 17:58:58 -2154.315212 45.389719 BFGS: 825 17:58:59 -2156.652603 42.912994 BFGS: 826 17:59:00 -2158.759487 39.972592 BFGS: 827 17:59:01 -2160.332569 36.445599 BFGS: 828 17:59:02 -2160.981122 32.895393 BFGS: 829 17:59:02 -2161.036883 33.319919 BFGS: 830 17:59:03 -2161.095973 34.157286 BFGS: 831 17:59:05 -2161.103569 34.196015 BFGS: 832 17:59:06 -2161.180049 34.234728 BFGS: 833 17:59:08 -2161.312049 34.040846 BFGS: 834 17:59:09 -2161.660047 33.442086 BFGS: 835 17:59:10 -2162.416771 32.397339 BFGS: 836 17:59:11 -2163.525089 31.358431 BFGS: 837 17:59:12 -2164.659298 30.631638 BFGS: 838 17:59:13 -2165.741442 30.192599 BFGS: 839 17:59:14 -2166.569220 29.845504 BFGS: 840 17:59:15 -2166.974997 29.867861 BFGS: 841 17:59:16 -2166.995022 29.877233 BFGS: 842 17:59:17 -2167.001187 30.040045 BFGS: 843 17:59:18 -2167.001824 29.986930 BFGS: 844 17:59:19 -2167.001875 29.987507 BFGS: 845 17:59:20 -2167.002134 29.986847 BFGS: 846 17:59:21 -2167.002727 29.985396 BFGS: 847 17:59:22 -2167.004208 29.982372 BFGS: 848 17:59:23 -2167.007996 29.975532 BFGS: 849 17:59:24 -2167.017839 29.970762 BFGS: 850 17:59:25 -2167.043387 29.945379 BFGS: 851 17:59:26 -2167.109448 29.904725 BFGS: 852 17:59:27 -2167.284251 29.942767 BFGS: 853 17:59:27 -2167.737541 29.865166 BFGS: 854 17:59:28 -2168.931150 29.913092 BFGS: 855 17:59:29 -2172.080793 30.034042 BFGS: 856 17:59:30 -2178.637036 31.679999 BFGS: 857 17:59:31 -2186.432327 34.786261 BFGS: 858 17:59:32 -2196.555844 37.986127 BFGS: 859 17:59:33 -2209.247118 40.616958 BFGS: 860 17:59:34 -2222.790499 42.327504 BFGS: 861 17:59:35 -2233.433862 42.720060 BFGS: 862 17:59:36 -2241.728901 42.267138 BFGS: 863 17:59:37 -2249.460603 41.158237 BFGS: 864 17:59:38 -2256.420676 39.736143 BFGS: 865 17:59:39 -2264.500672 37.472923 BFGS: 866 17:59:40 -2270.808380 35.405225 BFGS: 867 17:59:41 -2283.074589 30.225326 BFGS: 868 17:59:42 -2287.962355 27.584946 BFGS: 869 17:59:43 -2297.639860 21.520494 BFGS: 870 17:59:44 -2302.703649 18.741531 BFGS: 871 17:59:45 -2306.277784 13.338275 BFGS: 872 17:59:46 -2306.483480 12.927127 BFGS: 873 17:59:47 -2306.593646 12.462983 BFGS: 874 17:59:48 -2306.647329 11.406661 BFGS: 875 17:59:49 -2306.670688 11.505265 BFGS: 876 17:59:50 -2306.685963 11.598067 BFGS: 877 17:59:52 -2306.692301 11.602958 BFGS: 878 17:59:52 -2306.695641 11.467511 BFGS: 879 17:59:53 -2306.697688 11.326474 BFGS: 880 17:59:54 -2306.698365 11.255647 BFGS: 881 17:59:55 -2306.699037 11.156081 BFGS: 882 17:59:56 -2306.699124 11.140279 BFGS: 883 17:59:57 -2306.699172 11.140757 BFGS: 884 17:59:58 -2306.699189 11.140248 BFGS: 885 18:00:00 -2306.699201 11.140072 BFGS: 886 18:00:02 -2306.699205 11.139286 BFGS: 887 18:00:04 -2306.699232 11.135615 BFGS: 888 18:00:05 -2306.699277 11.131322 BFGS: 889 18:00:07 -2306.699411 11.123747 BFGS: 890 18:00:09 -2306.699742 11.112528 BFGS: 891 18:00:10 -2306.700623 11.094712 BFGS: 892 18:00:11 -2306.702906 11.066691 BFGS: 893 18:00:11 -2306.708895 11.021714 BFGS: 894 18:00:12 -2306.724527 11.222086 BFGS: 895 18:00:12 -2306.765357 11.684534 BFGS: 896 18:00:13 -2306.871741 12.413878 BFGS: 897 18:00:13 -2307.144436 13.517834 BFGS: 898 18:00:13 -2307.838410 15.053229 BFGS: 899 18:00:14 -2309.472291 16.871414 BFGS: 900 18:00:14 -2311.935492 17.220053 BFGS: 901 18:00:15 -2314.326001 16.228676 BFGS: 902 18:00:15 -2316.166908 14.827081 BFGS: 903 18:00:16 -2317.840851 12.667734 BFGS: 904 18:00:16 -2319.316709 10.053335 BFGS: 905 18:00:16 -2320.549514 7.080231 BFGS: 906 18:00:17 -2321.456306 3.677510 BFGS: 907 18:00:17 -2321.841262 0.470844 BFGS: 908 18:00:18 -2321.845050 0.122172 BFGS: 909 18:00:19 -2321.845919 0.062008 BFGS: 910 18:00:20 -2321.846003 0.042032 BFGS: 911 18:00:20 -2321.846040 0.013391 BFGS: 912 18:00:21 -2321.846052 0.005681 BFGS: 913 18:00:21 -2321.846054 0.003517 BFGS: 914 18:00:22 -2321.846055 0.001035 BFGS: 915 18:00:22 -2321.846055 0.000271 BFGS: 916 18:00:23 -2321.846055 0.000096 BFGS: 917 18:00:24 -2321.846055 0.000012 BFGS: 918 18:00:25 -2321.846055 0.000002 BFGS: 919 18:00:25 -2321.846055 0.000000 BFGS: 920 18:00:26 -2321.846055 0.000000 BFGS: 921 18:00:26 -2321.846055 0.000000 BFGS: 922 18:00:26 -2321.846055 0.000000 BFGS: 923 18:00:27 -2321.846055 0.000000 Minimization converged after 923 steps. Maximum force component: 7.175866353843806e-09 eV/Angstrom Maximum stress component: 5.807667393682357e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.25000000e-01 6.57263160e-01 7.50000000e-01] [3.75000000e-01 3.42736840e-01 2.50000000e-01] [8.75000000e-01 1.57263160e-01 7.50000000e-01] [6.25000000e-01 8.42736840e-01 2.50000000e-01] [8.75000000e-01 3.42736840e-01 2.50000000e-01] [6.25000000e-01 6.57263160e-01 7.50000000e-01] [1.25000000e-01 8.42736840e-01 2.50000000e-01] [3.75000000e-01 1.57263160e-01 7.50000000e-01] [1.25000000e-01 9.72508183e-01 7.50000000e-01] [3.75000000e-01 2.74918172e-02 2.50000000e-01] [8.75000000e-01 4.72508183e-01 7.50000000e-01] [6.25000000e-01 5.27491817e-01 2.50000000e-01] [8.75000000e-01 2.74918172e-02 2.50000000e-01] [6.25000000e-01 9.72508183e-01 7.50000000e-01] [1.25000000e-01 5.27491817e-01 2.50000000e-01] [3.75000000e-01 4.72508183e-01 7.50000000e-01] [1.25000000e-01 7.50000000e-01 2.73114864e-14] [3.75000000e-01 2.50000000e-01 5.00000000e-01] [8.75000000e-01 2.50000000e-01 5.00000000e-01] [6.25000000e-01 7.50000000e-01 1.00000000e+00] [8.75000000e-01 2.50000000e-01 1.00000000e+00] [6.25000000e-01 7.50000000e-01 5.00000000e-01] [1.25000000e-01 7.50000000e-01 5.00000000e-01] [3.75000000e-01 2.50000000e-01 2.75335310e-14] [3.75000000e-01 8.88486643e-01 9.25767353e-01] [1.25000000e-01 1.11513357e-01 4.25767353e-01] [6.25000000e-01 3.88486643e-01 5.74232647e-01] [8.75000000e-01 6.11513357e-01 7.42326468e-02] [6.25000000e-01 1.11513357e-01 7.42326468e-02] [8.75000000e-01 8.88486643e-01 5.74232647e-01] [3.75000000e-01 6.11513357e-01 4.25767353e-01] [1.25000000e-01 3.88486643e-01 9.25767353e-01] [8.75000000e-01 6.11513357e-01 4.25767353e-01] [6.25000000e-01 3.88486643e-01 9.25767353e-01] [1.25000000e-01 1.11513357e-01 7.42326468e-02] [3.75000000e-01 8.88486643e-01 5.74232647e-01] [1.25000000e-01 3.88486643e-01 5.74232647e-01] [3.75000000e-01 6.11513357e-01 7.42326468e-02] [8.75000000e-01 8.88486643e-01 9.25767353e-01] [6.25000000e-01 1.11513357e-01 4.25767353e-01]] cellpar = Cell([[2.800115728036353, 1.0229795374692447e-34, 0.0], [2.738468454467619e-36, 4.602631281497033, 0.0], [0.0, 0.0, 3.8151893338667495]]) forces = [[-2.18188482e-09 2.65531876e-09 3.66857941e-09] [ 2.18188482e-09 -2.65531876e-09 3.66857941e-09] [ 2.18188482e-09 2.65531876e-09 -3.66857941e-09] [-2.18188482e-09 -2.65531876e-09 -3.66857941e-09] [ 2.18188482e-09 -2.65531876e-09 -3.66857941e-09] [-2.18188482e-09 2.65531876e-09 -3.66857941e-09] [-2.18188482e-09 -2.65531876e-09 3.66857941e-09] [ 2.18188482e-09 2.65531876e-09 3.66857941e-09] [ 1.33828062e-09 -8.71589300e-10 1.90209035e-09] [-1.33828062e-09 8.71589300e-10 1.90209035e-09] [-1.33828062e-09 -8.71589300e-10 -1.90209035e-09] [ 1.33828062e-09 8.71589300e-10 -1.90209035e-09] [-1.33828062e-09 8.71589300e-10 -1.90209035e-09] [ 1.33828062e-09 -8.71589300e-10 -1.90209035e-09] [ 1.33828062e-09 8.71589300e-10 1.90209035e-09] [-1.33828062e-09 -8.71589300e-10 1.90209035e-09] [ 1.62000691e-09 -6.39028518e-10 -1.56648777e-09] [-1.62000691e-09 6.39028518e-10 -1.56648777e-09] [-1.62000691e-09 -6.39028518e-10 1.56648777e-09] [ 1.62000691e-09 6.39028518e-10 1.56648777e-09] [-1.62000691e-09 6.39028518e-10 1.56648777e-09] [ 1.62000691e-09 -6.39028518e-10 1.56648777e-09] [ 1.62000691e-09 6.39028518e-10 -1.56648777e-09] [-1.62000691e-09 -6.39028518e-10 -1.56648777e-09] [ 3.07677075e-11 -7.17586635e-09 3.28233632e-09] [-3.07677075e-11 7.17586635e-09 3.28233632e-09] [-3.07677075e-11 -7.17586635e-09 -3.28233632e-09] [ 3.07677075e-11 7.17586635e-09 -3.28233632e-09] [-3.07677075e-11 7.17586635e-09 -3.28233632e-09] [ 3.07677075e-11 -7.17586635e-09 -3.28233632e-09] [ 3.07677075e-11 7.17586635e-09 3.28233632e-09] [-3.07677075e-11 -7.17586635e-09 3.28233632e-09] [-9.00204966e-10 2.24495262e-09 -1.02383208e-09] [ 9.00204966e-10 -2.24495262e-09 -1.02383208e-09] [ 9.00204966e-10 2.24495262e-09 1.02383208e-09] [-9.00204966e-10 -2.24495262e-09 1.02383208e-09] [ 9.00204966e-10 -2.24495262e-09 1.02383208e-09] [-9.00204966e-10 2.24495262e-09 1.02383208e-09] [-9.00204966e-10 -2.24495262e-09 -1.02383208e-09] [ 9.00204966e-10 2.24495262e-09 -1.02383208e-09]] stress = [-5.80766739e-10 -3.52347703e-10 -1.38938227e-11 0.00000000e+00 0.00000000e+00 -2.20869307e-46] energy per atom = -58.046151370561425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2_oP40_61_c_2c_2c, while relaxed is AB2C2_oC20_63_c_ac_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.