element(s): ['C', 'N', 'O'] AFLOW prototype label: AB6C_oP32_62_c_6c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6359', '1.1064426', '2.5181249', '0.72692657', '0.99472132', '0.72093715', '0.094349982', '0.51909827', '0.12980396', '0.34564323', '0.17111231', '0.96798555', '0.96828666', '0.0074510057', '0.88196667', '0.069165648', '0.8055345', '0.55568341', '0.94182412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.72692657 0.25 0.99472132] [0.72093715 0.25 0.09434998] [0.51909827 0.25 0.12980396] [0.34564323 0.25 0.17111231] [0.96798555 0.25 0.96828666] [0.00745101 0.25 0.88196667] [0.06916565 0.25 0.8055345 ] [0.55568341 0.25 0.94182412]] spacegroup = 62 cell = [[5.6359, 0, 0], [0, 6.2358, 0], [0, 0, 14.1919]] ========================================= Step Time Energy fmax BFGS: 0 16:18:39 470.850630 1059.366413 BFGS: 1 16:18:39 85.940604 353.689804 BFGS: 2 16:18:39 -75.902669 275.474227 BFGS: 3 16:18:40 -105.243874 264.754893 BFGS: 4 16:18:40 -120.591783 292.269336 BFGS: 5 16:18:40 -126.915713 365.138125 BFGS: 6 16:18:40 -159.743864 323.278300 BFGS: 7 16:18:40 -190.326456 285.739089 BFGS: 8 16:18:40 -215.945823 201.582326 BFGS: 9 16:18:40 -238.412872 170.157573 BFGS: 10 16:18:41 -254.316072 137.546823 BFGS: 11 16:18:41 -265.575691 115.256680 BFGS: 12 16:18:41 -274.905188 97.692956 BFGS: 13 16:18:41 -283.835471 83.475565 BFGS: 14 16:18:41 -292.690605 71.621134 BFGS: 15 16:18:41 -301.283028 61.319359 BFGS: 16 16:18:41 -309.001507 51.151612 BFGS: 17 16:18:41 -315.890568 41.986155 BFGS: 18 16:18:42 -323.646169 34.137812 BFGS: 19 16:18:42 -331.204223 27.962039 BFGS: 20 16:18:42 -338.172989 22.835566 BFGS: 21 16:18:42 -341.982886 20.779036 BFGS: 22 16:18:42 -344.476370 16.873128 BFGS: 23 16:18:42 -347.054678 13.366131 BFGS: 24 16:18:42 -349.382957 9.627473 BFGS: 25 16:18:43 -351.617192 11.151027 BFGS: 26 16:18:43 -353.853406 12.899120 BFGS: 27 16:18:43 -356.211612 14.554678 BFGS: 28 16:18:43 -358.465238 16.293019 BFGS: 29 16:18:43 -360.704513 17.868458 BFGS: 30 16:18:43 -363.172268 18.948827 BFGS: 31 16:18:43 -366.244530 20.127618 BFGS: 32 16:18:43 -370.353134 21.318909 BFGS: 33 16:18:43 -375.937860 22.677804 BFGS: 34 16:18:43 -382.877196 23.984200 BFGS: 35 16:18:43 -389.930438 24.607310 BFGS: 36 16:18:44 -394.913450 23.587662 BFGS: 37 16:18:44 -395.984978 21.282282 BFGS: 38 16:18:44 -396.722737 19.688919 BFGS: 39 16:18:44 -397.412301 18.610123 BFGS: 40 16:18:44 -398.051393 17.804630 BFGS: 41 16:18:44 -398.654800 17.150309 BFGS: 42 16:18:45 -399.233303 16.560765 BFGS: 43 16:18:45 -399.791642 16.039921 BFGS: 44 16:18:45 -400.336298 15.540192 BFGS: 45 16:18:45 -400.867289 15.106577 BFGS: 46 16:18:46 -401.389555 14.658836 BFGS: 47 16:18:46 -401.900648 14.756386 BFGS: 48 16:18:46 -402.406601 15.094057 BFGS: 49 16:18:46 -402.903328 15.523399 BFGS: 50 16:18:46 -403.396348 15.822094 BFGS: 51 16:18:47 -403.882164 16.199234 BFGS: 52 16:18:47 -404.364640 16.480630 BFGS: 53 16:18:47 -404.841808 16.801677 BFGS: 54 16:18:47 -405.315400 17.065959 BFGS: 55 16:18:47 -405.784982 17.345136 BFGS: 56 16:18:47 -406.251960 17.588710 BFGS: 57 16:18:48 -406.715086 17.835016 BFGS: 58 16:18:48 -407.175578 18.056015 BFGS: 59 16:18:48 -407.633157 18.275476 BFGS: 60 16:18:48 -408.088603 18.476250 BFGS: 61 16:18:48 -408.541572 18.678087 BFGS: 62 16:18:49 -408.992441 18.868942 BFGS: 63 16:18:49 -409.441429 19.048363 BFGS: 64 16:18:49 -409.888553 19.222704 BFGS: 65 16:18:49 -410.334049 19.389156 BFGS: 66 16:18:49 -410.778433 19.550888 BFGS: 67 16:18:49 -411.221247 19.712471 BFGS: 68 16:18:49 -411.663141 19.860644 BFGS: 69 16:18:49 -412.103810 20.011757 BFGS: 70 16:18:49 -412.543706 20.149728 BFGS: 71 16:18:49 -412.982145 20.294747 BFGS: 72 16:18:50 -413.420323 20.432077 BFGS: 73 16:18:50 -413.857905 20.571375 BFGS: 74 16:18:50 -414.295238 20.707059 BFGS: 75 16:18:50 -414.732681 20.847311 BFGS: 76 16:18:50 -415.169799 20.978056 BFGS: 77 16:18:51 -415.606512 21.111818 BFGS: 78 16:18:51 -416.043089 21.243558 BFGS: 79 16:18:51 -416.479563 21.375676 BFGS: 80 16:18:51 -416.916022 21.506910 BFGS: 81 16:18:51 -417.352490 21.638024 BFGS: 82 16:18:51 -417.789143 21.768660 BFGS: 83 16:18:51 -418.226954 21.899848 BFGS: 84 16:18:52 -418.669946 22.000488 BFGS: 85 16:18:52 -419.111014 22.110417 BFGS: 86 16:18:52 -419.552702 22.224368 BFGS: 87 16:18:52 -419.998855 22.344199 BFGS: 88 16:18:52 -420.452549 22.473830 BFGS: 89 16:18:52 -420.915673 22.601748 BFGS: 90 16:18:53 -421.391943 22.730355 BFGS: 91 16:18:53 -421.884720 22.853354 BFGS: 92 16:18:53 -422.397558 22.969535 BFGS: 93 16:18:53 -422.933955 23.072998 BFGS: 94 16:18:53 -423.497090 23.161069 BFGS: 95 16:18:53 -424.090419 23.229900 BFGS: 96 16:18:54 -424.715955 23.277394 BFGS: 97 16:18:54 -425.375947 23.302153 BFGS: 98 16:18:54 -426.072358 23.303456 BFGS: 99 16:18:54 -426.807284 23.279569 BFGS: 100 16:18:54 -427.582836 23.231489 BFGS: 101 16:18:54 -428.401437 23.158316 BFGS: 102 16:18:54 -429.265734 23.060454 BFGS: 103 16:18:55 -430.178816 22.937596 BFGS: 104 16:18:55 -431.144748 22.772144 BFGS: 105 16:18:55 -432.171360 22.609668 BFGS: 106 16:18:55 -433.258871 22.405317 BFGS: 107 16:18:55 -434.413236 22.181207 BFGS: 108 16:18:56 -435.642827 21.930568 BFGS: 109 16:18:56 -436.955359 21.654632 BFGS: 110 16:18:56 -438.363323 21.352453 BFGS: 111 16:18:56 -439.879511 21.022416 BFGS: 112 16:18:56 -441.519252 20.667865 BFGS: 113 16:18:56 -443.303616 20.279475 BFGS: 114 16:18:57 -445.255037 19.864973 BFGS: 115 16:18:57 -447.399818 19.424755 BFGS: 116 16:18:57 -449.775251 18.955961 BFGS: 117 16:18:57 -452.420852 18.469632 BFGS: 118 16:18:57 -455.383783 17.965816 BFGS: 119 16:18:58 -458.714504 17.454839 BFGS: 120 16:18:58 -462.484941 19.363608 BFGS: 121 16:18:58 -466.719260 20.923650 BFGS: 122 16:18:58 -471.111350 21.350232 BFGS: 123 16:18:58 -474.343098 20.371350 BFGS: 124 16:18:58 -476.588117 18.822048 BFGS: 125 16:18:58 -478.355932 17.239128 BFGS: 126 16:18:58 -479.896287 15.730109 BFGS: 127 16:18:58 -481.306411 14.328868 BFGS: 128 16:18:58 -482.632617 13.741845 BFGS: 129 16:18:59 -483.900788 13.603202 BFGS: 130 16:18:59 -485.127712 13.484642 BFGS: 131 16:18:59 -486.323962 13.718479 BFGS: 132 16:18:59 -487.498949 14.227152 BFGS: 133 16:18:59 -488.658912 14.725328 BFGS: 134 16:18:59 -489.808497 15.217398 BFGS: 135 16:18:59 -490.952303 15.705434 BFGS: 136 16:19:00 -492.118169 16.206188 BFGS: 137 16:19:00 -493.381480 16.743430 BFGS: 138 16:19:00 -494.781582 17.517369 BFGS: 139 16:19:00 -496.390884 18.466366 BFGS: 140 16:19:00 -498.014609 19.373142 BFGS: 141 16:19:00 -499.562000 20.254114 BFGS: 142 16:19:00 -501.085652 21.033992 BFGS: 143 16:19:00 -502.569671 21.769857 BFGS: 144 16:19:01 -504.053170 22.441276 BFGS: 145 16:19:01 -505.537625 23.101733 BFGS: 146 16:19:01 -507.065039 23.660372 BFGS: 147 16:19:01 -508.521157 24.195181 BFGS: 148 16:19:01 -509.871513 24.543819 BFGS: 149 16:19:01 -511.104726 24.851223 BFGS: 150 16:19:01 -512.312218 25.006178 BFGS: 151 16:19:02 -513.478922 25.139650 BFGS: 152 16:19:02 -514.696234 25.099360 BFGS: 153 16:19:02 -515.963416 25.072292 BFGS: 154 16:19:02 -517.391699 24.827217 BFGS: 155 16:19:02 -518.904745 24.659666 BFGS: 156 16:19:03 -521.051388 23.916503 BFGS: 157 16:19:03 -524.130560 25.059312 BFGS: 158 16:19:03 -527.783155 23.923384 BFGS: 159 16:19:03 -532.039227 23.443960 BFGS: 160 16:19:03 -536.626087 22.434825 BFGS: 161 16:19:03 -541.194359 22.760827 BFGS: 162 16:19:04 -545.853021 22.997671 BFGS: 163 16:19:04 -549.352841 22.400925 BFGS: 164 16:19:04 -553.643243 22.791045 BFGS: 165 16:19:04 -558.180362 23.077151 BFGS: 166 16:19:04 -563.036092 23.321826 BFGS: 167 16:19:04 -567.970829 23.326022 BFGS: 168 16:19:05 -571.674614 23.013665 BFGS: 169 16:19:05 -574.424370 22.640000 BFGS: 170 16:19:05 -576.657735 22.297137 BFGS: 171 16:19:05 -578.556666 22.003729 BFGS: 172 16:19:05 -580.268674 21.766643 BFGS: 173 16:19:05 -581.860116 22.760231 BFGS: 174 16:19:05 -583.377966 23.834481 BFGS: 175 16:19:06 -584.851818 24.845004 BFGS: 176 16:19:06 -586.297993 25.811321 BFGS: 177 16:19:06 -587.730539 26.740743 BFGS: 178 16:19:06 -589.154127 27.638100 BFGS: 179 16:19:06 -590.574619 28.513413 BFGS: 180 16:19:06 -591.994273 29.367322 BFGS: 181 16:19:07 -593.415623 30.205101 BFGS: 182 16:19:07 -594.839515 31.025869 BFGS: 183 16:19:07 -596.266164 31.830151 BFGS: 184 16:19:07 -597.696976 32.610357 BFGS: 185 16:19:07 -599.130772 33.375474 BFGS: 186 16:19:07 -600.570129 34.112096 BFGS: 187 16:19:08 -602.015946 34.807407 BFGS: 188 16:19:08 -603.457547 35.495235 BFGS: 189 16:19:08 -604.903098 36.185442 BFGS: 190 16:19:08 -606.346852 36.866057 BFGS: 191 16:19:08 -607.794593 37.556399 BFGS: 192 16:19:08 -609.249356 38.231983 BFGS: 193 16:19:09 -610.695773 39.040156 BFGS: 194 16:19:09 -612.149610 40.493465 BFGS: 195 16:19:09 -613.597222 41.975853 BFGS: 196 16:19:09 -615.049283 43.478631 BFGS: 197 16:19:09 -616.490399 45.001706 BFGS: 198 16:19:10 -617.936419 46.540861 BFGS: 199 16:19:10 -619.369022 48.095526 BFGS: 200 16:19:10 -620.810617 49.636261 BFGS: 201 16:19:10 -622.238495 51.151393 BFGS: 202 16:19:11 -623.662206 52.541270 BFGS: 203 16:19:11 -625.025062 53.921562 BFGS: 204 16:19:11 -626.351869 55.097218 BFGS: 205 16:19:11 -627.626745 56.357575 BFGS: 206 16:19:12 -628.861229 57.403356 BFGS: 207 16:19:12 -630.050394 58.526353 BFGS: 208 16:19:12 -631.200210 59.475600 BFGS: 209 16:19:13 -632.311378 60.470544 BFGS: 210 16:19:13 -633.387753 61.338606 BFGS: 211 16:19:13 -634.441958 62.244556 BFGS: 212 16:19:13 -635.464166 63.067316 BFGS: 213 16:19:13 -636.458614 63.889064 BFGS: 214 16:19:14 -637.428708 64.649309 BFGS: 215 16:19:14 -638.378251 65.409685 BFGS: 216 16:19:14 -639.310291 66.130233 BFGS: 217 16:19:14 -640.228901 66.857252 BFGS: 218 16:19:14 -641.136431 67.545630 BFGS: 219 16:19:14 -642.035948 68.250696 BFGS: 220 16:19:14 -642.931219 68.928254 BFGS: 221 16:19:15 -643.828458 69.643924 BFGS: 222 16:19:15 -644.743915 70.299834 BFGS: 223 16:19:15 -645.639114 71.122310 BFGS: 224 16:19:15 -646.536610 71.750173 BFGS: 225 16:19:15 -647.431480 72.551127 BFGS: 226 16:19:16 -648.327635 73.224646 BFGS: 227 16:19:16 -649.220340 74.007391 BFGS: 228 16:19:16 -650.114034 74.714277 BFGS: 229 16:19:16 -651.002372 75.492511 BFGS: 230 16:19:17 -651.890620 76.206294 BFGS: 231 16:19:17 -652.776208 76.975976 BFGS: 232 16:19:17 -653.660614 77.703438 BFGS: 233 16:19:17 -654.543196 78.469035 BFGS: 234 16:19:17 -655.424502 79.204423 BFGS: 235 16:19:17 -656.303694 79.971551 BFGS: 236 16:19:18 -657.182744 80.706200 BFGS: 237 16:19:18 -658.060553 81.480881 BFGS: 238 16:19:18 -658.932091 82.227735 BFGS: 239 16:19:18 -659.806041 82.970416 BFGS: 240 16:19:18 -660.668487 83.738572 BFGS: 241 16:19:18 -661.544634 84.393425 BFGS: 242 16:19:18 -662.361388 85.201002 BFGS: 243 16:19:19 -663.183136 85.836270 BFGS: 244 16:19:19 -663.994107 86.542130 BFGS: 245 16:19:19 -664.795841 87.182084 BFGS: 246 16:19:19 -665.592194 87.854246 BFGS: 247 16:19:19 -666.380949 88.488810 BFGS: 248 16:19:20 -667.164372 89.138191 BFGS: 249 16:19:20 -667.942177 89.763020 BFGS: 250 16:19:20 -668.715345 90.395215 BFGS: 251 16:19:20 -669.483804 91.011981 BFGS: 252 16:19:20 -670.248313 91.631736 BFGS: 253 16:19:21 -671.008953 92.242431 BFGS: 254 16:19:21 -671.766315 92.853973 BFGS: 255 16:19:21 -672.520663 93.460745 BFGS: 256 16:19:21 -673.271985 94.066592 BFGS: 257 16:19:21 -674.022042 94.674931 BFGS: 258 16:19:21 -674.767466 95.269904 BFGS: 259 16:19:21 -675.514681 95.867863 BFGS: 260 16:19:21 -676.264210 96.469126 BFGS: 261 16:19:22 -677.014495 97.077666 BFGS: 262 16:19:22 -677.766188 97.679666 BFGS: 263 16:19:22 -678.519758 98.289370 BFGS: 264 16:19:22 -679.275864 98.894010 BFGS: 265 16:19:22 -680.031820 99.503458 BFGS: 266 16:19:22 -680.792039 100.138810 BFGS: 267 16:19:23 -681.552735 100.737650 BFGS: 268 16:19:23 -682.314841 101.381301 BFGS: 269 16:19:23 -683.079650 101.981163 BFGS: 270 16:19:23 -683.847446 102.625406 BFGS: 271 16:19:23 -684.616672 103.226880 BFGS: 272 16:19:24 -685.388882 103.858467 BFGS: 273 16:19:24 -686.164087 104.458492 BFGS: 274 16:19:24 -686.942535 105.077889 BFGS: 275 16:19:24 -687.723227 105.677931 BFGS: 276 16:19:24 -688.506924 106.283600 BFGS: 277 16:19:24 -689.294345 106.872621 BFGS: 278 16:19:24 -690.085970 107.451963 BFGS: 279 16:19:24 -690.881900 108.017230 BFGS: 280 16:19:25 -691.682902 108.561611 BFGS: 281 16:19:25 -692.489218 109.093198 BFGS: 282 16:19:25 -693.300928 109.593968 BFGS: 283 16:19:25 -694.119480 110.078183 BFGS: 284 16:19:25 -694.945044 110.513479 BFGS: 285 16:19:25 -695.782745 110.929719 BFGS: 286 16:19:25 -696.624646 111.302491 BFGS: 287 16:19:25 -697.480894 111.621155 BFGS: 288 16:19:26 -698.353326 111.869424 BFGS: 289 16:19:26 -699.245491 112.068786 BFGS: 290 16:19:26 -700.159800 112.142744 BFGS: 291 16:19:26 -701.102504 112.181489 BFGS: 292 16:19:26 -702.081994 112.051619 BFGS: 293 16:19:26 -703.092736 111.852770 BFGS: 294 16:19:26 -704.146805 111.470493 BFGS: 295 16:19:26 -705.238574 111.008718 BFGS: 296 16:19:26 -706.379529 110.344714 BFGS: 297 16:19:27 -707.565886 109.629199 BFGS: 298 16:19:27 -708.797681 108.655303 BFGS: 299 16:19:27 -710.081196 107.685697 BFGS: 300 16:19:27 -711.408672 106.425159 BFGS: 301 16:19:27 -712.715160 105.326028 BFGS: 302 16:19:27 -713.962376 103.990369 BFGS: 303 16:19:28 -715.195946 102.908627 BFGS: 304 16:19:28 -716.386142 101.560719 BFGS: 305 16:19:28 -717.559160 100.510125 BFGS: 306 16:19:28 -718.700843 99.227613 BFGS: 307 16:19:28 -719.815195 98.187465 BFGS: 308 16:19:29 -720.916089 96.987992 BFGS: 309 16:19:29 -721.991909 95.959136 BFGS: 310 16:19:29 -723.061468 94.846326 BFGS: 311 16:19:29 -724.114550 93.847271 BFGS: 312 16:19:29 -725.130836 92.827805 BFGS: 313 16:19:29 -726.148614 91.881732 BFGS: 314 16:19:30 -727.133374 90.923380 BFGS: 315 16:19:30 -728.118951 90.034949 BFGS: 316 16:19:30 -729.079231 89.109770 BFGS: 317 16:19:30 -730.033236 88.285890 BFGS: 318 16:19:30 -730.961146 87.431697 BFGS: 319 16:19:31 -731.883778 86.624924 BFGS: 320 16:19:31 -732.800741 85.831589 BFGS: 321 16:19:31 -733.710625 85.059095 BFGS: 322 16:19:31 -734.611797 84.303118 BFGS: 323 16:19:31 -735.500769 83.563233 BFGS: 324 16:19:32 -736.371180 82.843743 BFGS: 325 16:19:32 -737.223362 82.137406 BFGS: 326 16:19:32 -738.054460 81.459426 BFGS: 327 16:19:33 -738.844308 80.798208 BFGS: 328 16:19:33 -739.616783 80.156584 BFGS: 329 16:19:33 -740.374855 79.524099 BFGS: 330 16:19:33 -741.120262 78.902015 BFGS: 331 16:19:34 -741.854718 78.284475 BFGS: 332 16:19:34 -742.581249 77.658497 BFGS: 333 16:19:34 -743.300354 77.043839 BFGS: 334 16:19:34 -744.013328 76.407621 BFGS: 335 16:19:34 -744.719893 75.789675 BFGS: 336 16:19:34 -745.418768 75.151593 BFGS: 337 16:19:34 -746.123966 74.501584 BFGS: 338 16:19:35 -746.832922 73.809832 BFGS: 339 16:19:35 -747.533227 73.158395 BFGS: 340 16:19:35 -748.251802 72.404075 BFGS: 341 16:19:35 -748.981019 71.684169 BFGS: 342 16:19:35 -749.703412 70.903877 BFGS: 343 16:19:35 -750.415755 70.228096 BFGS: 344 16:19:35 -751.091000 69.046806 BFGS: 345 16:19:35 -751.816233 68.193750 BFGS: 346 16:19:35 -752.552719 67.421540 BFGS: 347 16:19:35 -753.298926 66.591263 BFGS: 348 16:19:35 -754.032550 65.804490 BFGS: 349 16:19:35 -754.771574 64.983069 BFGS: 350 16:19:35 -755.514345 64.153061 BFGS: 351 16:19:36 -756.268196 63.295792 BFGS: 352 16:19:36 -757.022472 62.433230 BFGS: 353 16:19:36 -757.782425 61.569121 BFGS: 354 16:19:36 -758.544529 60.688825 BFGS: 355 16:19:36 -759.311952 59.805442 BFGS: 356 16:19:36 -760.103668 58.888364 BFGS: 357 16:19:36 -760.903452 57.948305 BFGS: 358 16:19:36 -761.711521 57.019722 BFGS: 359 16:19:37 -762.535781 56.053024 BFGS: 360 16:19:37 -763.367452 55.111931 BFGS: 361 16:19:37 -764.228587 54.114702 BFGS: 362 16:19:37 -765.101467 53.134814 BFGS: 363 16:19:37 -766.000969 52.122069 BFGS: 364 16:19:37 -766.920297 51.767599 BFGS: 365 16:19:37 -767.882865 51.967011 BFGS: 366 16:19:37 -768.834876 52.224392 BFGS: 367 16:19:37 -769.896428 52.385390 BFGS: 368 16:19:38 -771.408470 52.046900 BFGS: 369 16:19:38 -772.483193 52.349752 BFGS: 370 16:19:38 -773.593578 52.588751 BFGS: 371 16:19:38 -774.744659 52.848301 BFGS: 372 16:19:38 -775.945781 53.118944 BFGS: 373 16:19:38 -777.215205 53.393360 BFGS: 374 16:19:38 -778.550349 53.654583 BFGS: 375 16:19:38 -779.959743 53.908172 BFGS: 376 16:19:38 -781.460377 54.145129 BFGS: 377 16:19:38 -783.074215 54.357091 BFGS: 378 16:19:38 -784.830107 54.517262 BFGS: 379 16:19:39 -786.718159 54.593984 BFGS: 380 16:19:39 -788.670910 54.580656 BFGS: 381 16:19:39 -790.713861 54.419840 BFGS: 382 16:19:39 -792.866709 54.131411 BFGS: 383 16:19:39 -795.171664 53.642155 BFGS: 384 16:19:39 -797.648914 52.956325 BFGS: 385 16:19:39 -800.330115 52.082947 BFGS: 386 16:19:39 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16:21:04 -2027.048765 22.399670 BFGS: 670 16:21:04 -2027.051037 22.483220 BFGS: 671 16:21:05 -2027.055254 22.605680 BFGS: 672 16:21:05 -2027.066130 22.826756 BFGS: 673 16:21:06 -2027.093141 23.172127 BFGS: 674 16:21:06 -2027.162597 23.709511 BFGS: 675 16:21:06 -2027.338916 24.477977 BFGS: 676 16:21:07 -2027.783985 25.481448 BFGS: 677 16:21:08 -2028.876504 26.495812 BFGS: 678 16:21:08 -2031.482889 26.914490 BFGS: 679 16:21:09 -2034.847947 26.956452 BFGS: 680 16:21:09 -2038.435538 28.232916 BFGS: 681 16:21:10 -2041.654434 27.630297 BFGS: 682 16:21:10 -2044.532801 25.875813 BFGS: 683 16:21:11 -2047.109428 23.326388 BFGS: 684 16:21:11 -2049.405228 20.193048 BFGS: 685 16:21:12 -2051.371795 16.666121 BFGS: 686 16:21:12 -2053.059729 13.229884 BFGS: 687 16:21:12 -2054.411895 11.525836 BFGS: 688 16:21:13 -2055.462192 9.875752 BFGS: 689 16:21:13 -2056.235351 8.278076 BFGS: 690 16:21:13 -2056.781321 6.829297 BFGS: 691 16:21:13 -2057.141512 7.426362 BFGS: 692 16:21:14 -2057.358550 9.821558 BFGS: 693 16:21:14 -2057.455768 10.811944 BFGS: 694 16:21:14 -2057.493614 10.431242 BFGS: 695 16:21:14 -2057.517142 9.482877 BFGS: 696 16:21:14 -2057.526384 8.873599 BFGS: 697 16:21:15 -2057.531113 8.442836 BFGS: 698 16:21:15 -2057.533150 8.371357 BFGS: 699 16:21:15 -2057.534446 8.371158 BFGS: 700 16:21:15 -2057.534734 8.415404 BFGS: 701 16:21:16 -2057.535621 8.555494 BFGS: 702 16:21:16 -2057.536794 8.683430 BFGS: 703 16:21:16 -2057.540461 8.937643 BFGS: 704 16:21:17 -2057.549185 9.341228 BFGS: 705 16:21:17 -2057.571988 10.025013 BFGS: 706 16:21:17 -2057.632469 11.300125 BFGS: 707 16:21:17 -2057.787895 13.477864 BFGS: 708 16:21:18 -2058.123716 16.538960 BFGS: 709 16:21:18 -2058.570601 18.783980 BFGS: 710 16:21:18 -2059.172953 20.402753 BFGS: 711 16:21:18 -2059.943392 21.275951 BFGS: 712 16:21:19 -2060.927269 21.186274 BFGS: 713 16:21:19 -2062.153689 19.555555 BFGS: 714 16:21:19 -2063.653189 14.708611 BFGS: 715 16:21:20 -2064.713619 5.786428 BFGS: 716 16:21:20 -2064.913001 2.708620 BFGS: 717 16:21:20 -2064.969248 1.892275 BFGS: 718 16:21:20 -2064.975969 0.983770 BFGS: 719 16:21:21 -2064.979979 1.231860 BFGS: 720 16:21:21 -2064.980336 1.197763 BFGS: 721 16:21:21 -2064.980767 1.074520 BFGS: 722 16:21:22 -2064.980804 1.042999 BFGS: 723 16:21:22 -2064.980821 1.031941 BFGS: 724 16:21:22 -2064.980827 1.029435 BFGS: 725 16:21:23 -2064.980830 1.027726 BFGS: 726 16:21:23 -2064.980830 1.027365 BFGS: 727 16:21:23 -2064.980834 1.024393 BFGS: 728 16:21:24 -2064.980839 1.021110 BFGS: 729 16:21:24 -2064.980857 1.013716 BFGS: 730 16:21:24 -2064.980899 1.001078 BFGS: 731 16:21:25 -2064.981012 0.976066 BFGS: 732 16:21:25 -2064.981297 0.927203 BFGS: 733 16:21:25 -2064.981999 0.829139 BFGS: 734 16:21:26 -2064.983553 0.816230 BFGS: 735 16:21:26 -2064.986292 0.699288 BFGS: 736 16:21:26 -2064.989284 0.396389 BFGS: 737 16:21:27 -2064.990758 0.116404 BFGS: 738 16:21:28 -2064.991018 0.038231 BFGS: 739 16:21:28 -2064.991033 0.004051 BFGS: 740 16:21:28 -2064.991033 0.000475 BFGS: 741 16:21:29 -2064.991033 0.000209 BFGS: 742 16:21:29 -2064.991033 0.000060 BFGS: 743 16:21:29 -2064.991033 0.000004 BFGS: 744 16:21:30 -2064.991033 0.000001 BFGS: 745 16:21:30 -2064.991033 0.000000 BFGS: 746 16:21:30 -2064.991033 0.000000 BFGS: 747 16:21:31 -2064.991033 0.000000 BFGS: 748 16:21:31 -2064.991033 0.000000 BFGS: 749 16:21:31 -2064.991033 0.000000 Minimization converged after 749 steps. Maximum force component: 1.4539895223366838e-08 eV/Angstrom Maximum stress component: 7.820552069641714e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[5.01053321e-01 2.50000000e-01 9.18552103e-01] [9.98946679e-01 7.50000000e-01 4.18552103e-01] [4.98946679e-01 7.50000000e-01 8.14478973e-02] [1.05332133e-03 2.50000000e-01 5.81447897e-01] [5.28284002e-01 2.50000000e-01 2.12218842e-01] [9.71715998e-01 7.50000000e-01 7.12218842e-01] [4.71715998e-01 7.50000000e-01 7.87781158e-01] [2.82840018e-02 2.50000000e-01 2.87781158e-01] [2.49602485e-01 2.50000000e-01 3.88726905e-02] [2.50397515e-01 7.50000000e-01 5.38872691e-01] [7.50397515e-01 7.50000000e-01 9.61127309e-01] [7.49602485e-01 2.50000000e-01 4.61127309e-01] [5.94041405e-04 2.50000000e-01 1.55200387e-01] [4.99405959e-01 7.50000000e-01 6.55200387e-01] [9.99405959e-01 7.50000000e-01 8.44799613e-01] [5.00594041e-01 2.50000000e-01 3.44799613e-01] [7.50206513e-01 2.50000000e-01 3.94378135e-02] [7.49793487e-01 7.50000000e-01 5.39437814e-01] [2.49793487e-01 7.50000000e-01 9.60562186e-01] [2.50206513e-01 2.50000000e-01 4.60562186e-01] [9.98639457e-01 2.50000000e-01 9.24073752e-01] [5.01360543e-01 7.50000000e-01 4.24073752e-01] [1.36054327e-03 7.50000000e-01 7.59262483e-02] [4.98639457e-01 2.50000000e-01 5.75926248e-01] [7.57946293e-01 2.50000000e-01 8.04643050e-01] [7.42053707e-01 7.50000000e-01 3.04643050e-01] [2.42053707e-01 7.50000000e-01 1.95356950e-01] [2.57946293e-01 2.50000000e-01 6.95356950e-01] [2.34681941e-01 2.50000000e-01 8.15549727e-01] [2.65318059e-01 7.50000000e-01 3.15549727e-01] [7.65318059e-01 7.50000000e-01 1.84450273e-01] [7.34681941e-01 2.50000000e-01 6.84450273e-01]] cellpar = Cell([[2.7629263962533113, 3.497734215394794e-36, 0.0], [7.097957614493281e-35, 2.2517896571830835, 0.0], [0.0, 0.0, 10.416295203022512]]) forces = [[-4.14755702e-09 -5.25061113e-45 -1.83362881e-09] [ 4.14755702e-09 5.25061113e-45 -1.83362881e-09] [ 4.14755702e-09 5.25061113e-45 1.83362881e-09] [-4.14755702e-09 -5.25061113e-45 1.83362881e-09] [ 1.45398952e-08 1.84068201e-44 -3.48792867e-09] [-1.45398952e-08 5.68431625e-29 -3.48792867e-09] [-1.45398952e-08 -1.84068201e-44 3.48792867e-09] [ 1.45398952e-08 -5.68431625e-29 3.48792867e-09] [ 7.07948704e-09 -2.27372650e-28 -7.01865380e-09] [-7.07948704e-09 -8.96229595e-45 -7.01865380e-09] [-7.07948704e-09 -2.27372650e-28 7.01865380e-09] [ 7.07948704e-09 8.96229595e-45 7.01865380e-09] [ 5.77688887e-10 1.13686325e-28 1.13338131e-09] [-5.77688887e-10 2.27372650e-28 1.13338131e-09] [-5.77688887e-10 -1.13686325e-28 -1.13338131e-09] [ 5.77688887e-10 -2.27372650e-28 -1.13338131e-09] [ 8.98984245e-10 1.13807156e-45 -1.89188445e-09] [-8.98984245e-10 1.13686325e-28 -1.89188445e-09] [-8.98984245e-10 -1.13807156e-45 1.89188445e-09] [ 8.98984245e-10 -1.13686325e-28 1.89188445e-09] [ 4.84364977e-09 6.13183165e-45 -9.61576099e-10] [-4.84364977e-09 1.13686325e-28 -9.61576099e-10] [-4.84364977e-09 -6.13183165e-45 9.61576099e-10] [ 4.84364977e-09 -1.13686325e-28 9.61576099e-10] [ 8.85585946e-09 1.13686325e-28 -4.20900417e-10] [-8.85585946e-09 -1.12110995e-44 -4.20900417e-10] [-8.85585946e-09 -1.13686325e-28 4.20900417e-10] [ 8.85585946e-09 2.27372650e-28 4.20900417e-10] [ 1.24196390e-08 -1.70529487e-28 -5.18467826e-09] [-1.24196390e-08 -1.57226759e-44 -5.18467826e-09] [-1.24196390e-08 1.70529487e-28 5.18467826e-09] [ 1.24196390e-08 1.57226759e-44 5.18467826e-09]] stress = [ 6.61731792e-10 -4.91895275e-10 7.82055207e-10 0.00000000e+00 0.00000000e+00 -3.11569955e-44] energy per atom = -64.53096979629466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0