element(s): ['C', 'O'] AFLOW prototype label: AB2_tP12_92_a_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1644', '1.4289559', '0.49132064', '0.17038813', '0.15143763', '0.25406626'] Parameter values for parameter set 1: ['5.179', '1.4901332', '0.49144467', '0.16922066', '0.15163767', '0.25258432'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49132064 0.49132064 0. ] [0.17038813 0.15143763 0.25406626]] spacegroup = 92 cell = [[5.1644, 0, 0], [0, 5.1644, 0], [0, 0, 7.3797]] ========================================= Step Time Energy fmax BFGS: 0 16:22:46 151.187066 380.950570 BFGS: 1 16:22:46 37.703155 186.829411 BFGS: 2 16:22:46 1.415915 121.860247 BFGS: 3 16:22:46 -19.292946 82.535829 BFGS: 4 16:22:46 -31.598154 57.362970 BFGS: 5 16:22:46 -38.885974 41.116300 BFGS: 6 16:22:46 -44.404708 27.392999 BFGS: 7 16:22:46 -48.327904 15.781751 BFGS: 8 16:22:46 -50.603714 6.471274 BFGS: 9 16:22:46 -51.343219 1.276285 BFGS: 10 16:22:46 -51.409361 1.395764 BFGS: 11 16:22:46 -51.584172 1.624683 BFGS: 12 16:22:46 -51.744380 1.976586 BFGS: 13 16:22:46 -51.979889 1.770577 BFGS: 14 16:22:46 -52.208659 1.634877 BFGS: 15 16:22:46 -52.438103 1.630248 BFGS: 16 16:22:46 -52.677387 1.670938 BFGS: 17 16:22:46 -52.929100 1.726805 BFGS: 18 16:22:47 -53.194748 1.790275 BFGS: 19 16:22:47 -53.475777 1.859792 BFGS: 20 16:22:47 -53.773784 1.935406 BFGS: 21 16:22:47 -54.090599 2.017657 BFGS: 22 16:22:47 -54.428340 2.107293 BFGS: 23 16:22:47 -54.789475 2.205210 BFGS: 24 16:22:47 -55.176885 2.312458 BFGS: 25 16:22:47 -55.593950 2.430256 BFGS: 26 16:22:47 -56.044644 2.560025 BFGS: 27 16:22:47 -56.535597 2.710620 BFGS: 28 16:22:47 -57.071582 2.871384 BFGS: 29 16:22:47 -57.658356 3.049272 BFGS: 30 16:22:47 -58.303680 3.247363 BFGS: 31 16:22:47 -59.018025 3.477239 BFGS: 32 16:22:47 -59.811770 3.733814 BFGS: 33 16:22:47 -60.694133 4.020970 BFGS: 34 16:22:47 -61.677043 4.332571 BFGS: 35 16:22:47 -62.772595 4.679332 BFGS: 36 16:22:47 -63.997742 5.065571 BFGS: 37 16:22:47 -65.373639 5.523491 BFGS: 38 16:22:47 -66.918000 5.995558 BFGS: 39 16:22:47 -68.658993 6.519240 BFGS: 40 16:22:47 -70.624845 7.093980 BFGS: 41 16:22:47 -72.848110 7.720194 BFGS: 42 16:22:47 -75.367609 8.386882 BFGS: 43 16:22:47 -78.214105 9.086684 BFGS: 44 16:22:47 -81.384435 9.772425 BFGS: 45 16:22:47 -84.857756 10.403425 BFGS: 46 16:22:47 -88.547532 10.905986 BFGS: 47 16:22:47 -92.250450 11.183020 BFGS: 48 16:22:47 -95.779543 11.142627 BFGS: 49 16:22:47 -98.817465 10.658754 BFGS: 50 16:22:47 -100.858329 9.785999 BFGS: 51 16:22:47 -102.187475 8.921050 BFGS: 52 16:22:47 -103.370944 8.624657 BFGS: 53 16:22:47 -104.568691 8.986597 BFGS: 54 16:22:48 -105.756891 8.838566 BFGS: 55 16:22:48 -106.888259 8.273281 BFGS: 56 16:22:48 -107.924367 7.402385 BFGS: 57 16:22:48 -108.845741 6.373836 BFGS: 58 16:22:48 -109.644450 5.330001 BFGS: 59 16:22:48 -110.325919 4.633828 BFGS: 60 16:22:48 -110.897719 3.880043 BFGS: 61 16:22:48 -111.373899 3.083282 BFGS: 62 16:22:48 -111.771993 2.261930 BFGS: 63 16:22:48 -112.113088 1.843171 BFGS: 64 16:22:48 -112.420302 2.799992 BFGS: 65 16:22:48 -112.714751 3.936681 BFGS: 66 16:22:48 -113.013449 5.049280 BFGS: 67 16:22:49 -113.326820 6.158969 BFGS: 68 16:22:49 -113.612106 7.399700 BFGS: 69 16:22:49 -114.460705 4.293928 BFGS: 70 16:22:49 -115.201474 3.365220 BFGS: 71 16:22:49 -115.896384 2.497265 BFGS: 72 16:22:49 -116.467185 3.882557 BFGS: 73 16:22:49 -117.247505 4.585169 BFGS: 74 16:22:49 -118.074907 4.583579 BFGS: 75 16:22:49 -118.982629 4.809966 BFGS: 76 16:22:49 -119.920516 4.967225 BFGS: 77 16:22:49 -120.917525 5.186300 BFGS: 78 16:22:49 -121.959113 5.409463 BFGS: 79 16:22:49 -123.054154 5.647706 BFGS: 80 16:22:49 -124.203344 5.909389 BFGS: 81 16:22:49 -125.416539 6.217585 BFGS: 82 16:22:50 -126.683707 6.502867 BFGS: 83 16:22:50 -128.023907 6.853860 BFGS: 84 16:22:50 -129.418057 7.182032 BFGS: 85 16:22:50 -130.886957 7.568217 BFGS: 86 16:22:50 -132.419397 7.942677 BFGS: 87 16:22:50 -134.026117 8.365602 BFGS: 88 16:22:50 -135.700882 8.785416 BFGS: 89 16:22:50 -137.464219 9.270657 BFGS: 90 16:22:50 -139.299984 9.744944 BFGS: 91 16:22:50 -141.229942 10.268146 BFGS: 92 16:22:50 -143.237698 10.806386 BFGS: 93 16:22:50 -145.344179 11.385646 BFGS: 94 16:22:50 -147.536986 11.977172 BFGS: 95 16:22:50 -149.831865 12.611171 BFGS: 96 16:22:51 -152.227617 13.291237 BFGS: 97 16:22:51 -154.728635 13.994462 BFGS: 98 16:22:51 -157.347982 14.741121 BFGS: 99 16:22:51 -160.084759 15.528486 BFGS: 100 16:22:51 -162.947301 16.345058 BFGS: 101 16:22:51 -165.934690 17.199170 BFGS: 102 16:22:51 -169.055993 18.106518 BFGS: 103 16:22:51 -172.319781 19.047399 BFGS: 104 16:22:51 -175.733468 20.097033 BFGS: 105 16:22:51 -179.300799 21.143323 BFGS: 106 16:22:51 -183.032312 22.233576 BFGS: 107 16:22:51 -186.943920 23.414604 BFGS: 108 16:22:52 -191.028300 24.611405 BFGS: 109 16:22:52 -195.298715 25.842629 BFGS: 110 16:22:52 -199.763914 27.143721 BFGS: 111 16:22:52 -204.429726 28.494608 BFGS: 112 16:22:52 -209.305625 29.896847 BFGS: 113 16:22:52 -214.407535 31.363508 BFGS: 114 16:22:52 -219.742572 32.869099 BFGS: 115 16:22:52 -225.310103 34.417912 BFGS: 116 16:22:52 -231.127537 36.007271 BFGS: 117 16:22:52 -237.204427 37.677017 BFGS: 118 16:22:53 -243.550624 39.340266 BFGS: 119 16:22:53 -250.173705 41.047274 BFGS: 120 16:22:53 -257.060651 42.739268 BFGS: 121 16:22:53 -264.227169 44.417571 BFGS: 122 16:22:53 -271.685243 46.063020 BFGS: 123 16:22:53 -279.421237 47.640911 BFGS: 124 16:22:53 -287.434027 49.147043 BFGS: 125 16:22:53 -295.730314 50.477278 BFGS: 126 16:22:53 -304.306109 51.643599 BFGS: 127 16:22:53 -313.199059 52.567448 BFGS: 128 16:22:53 -322.465177 53.302147 BFGS: 129 16:22:53 -332.181165 53.687090 BFGS: 130 16:22:53 -341.380461 53.776176 BFGS: 131 16:22:53 -350.022743 53.657704 BFGS: 132 16:22:54 -359.115657 53.178456 BFGS: 133 16:22:54 -367.381207 51.476740 BFGS: 134 16:22:54 -376.722043 48.898425 BFGS: 135 16:22:54 -384.998547 47.604568 BFGS: 136 16:22:54 -393.032803 47.641388 BFGS: 137 16:22:54 -400.587868 47.215707 BFGS: 138 16:22:54 -408.007137 46.263850 BFGS: 139 16:22:54 -415.180800 44.752311 BFGS: 140 16:22:54 -422.220529 42.575506 BFGS: 141 16:22:54 -428.969369 39.691649 BFGS: 142 16:22:54 -435.598333 36.321228 BFGS: 143 16:22:55 -441.525837 31.830826 BFGS: 144 16:22:55 -447.784754 27.815691 BFGS: 145 16:22:55 -452.314733 20.859826 BFGS: 146 16:22:55 -457.161911 15.790895 BFGS: 147 16:22:55 -460.772170 15.148938 BFGS: 148 16:22:55 -463.549528 17.039413 BFGS: 149 16:22:55 -464.787701 17.590463 BFGS: 150 16:22:55 -465.589127 14.761149 BFGS: 151 16:22:55 -466.470505 7.062352 BFGS: 152 16:22:55 -466.729861 6.993151 BFGS: 153 16:22:55 -466.907003 7.652449 BFGS: 154 16:22:56 -467.091749 8.179628 BFGS: 155 16:22:56 -467.707212 9.546760 BFGS: 156 16:22:56 -468.908234 13.932206 BFGS: 157 16:22:56 -470.665784 21.307636 BFGS: 158 16:22:56 -472.798518 29.107938 BFGS: 159 16:22:56 -475.150263 37.256427 BFGS: 160 16:22:56 -477.614821 45.881865 BFGS: 161 16:22:56 -480.174655 54.533715 BFGS: 162 16:22:56 -482.791807 62.951060 BFGS: 163 16:22:56 -485.441722 70.897735 BFGS: 164 16:22:56 -488.099810 78.081129 BFGS: 165 16:22:57 -490.740087 84.108519 BFGS: 166 16:22:57 -493.311725 89.125336 BFGS: 167 16:22:57 -495.828455 92.695399 BFGS: 168 16:22:57 -498.308962 94.479921 BFGS: 169 16:22:57 -500.833289 94.189125 BFGS: 170 16:22:57 -503.711773 90.831552 BFGS: 171 16:22:57 -507.569814 82.398614 BFGS: 172 16:22:57 -513.399153 67.876050 BFGS: 173 16:22:57 -521.207747 52.190990 BFGS: 174 16:22:57 -527.417815 42.724411 BFGS: 175 16:22:58 -531.821169 34.927504 BFGS: 176 16:22:58 -535.352299 28.939429 BFGS: 177 16:22:58 -538.190269 23.635012 BFGS: 178 16:22:58 -540.830722 19.076515 BFGS: 179 16:22:58 -543.288372 14.758109 BFGS: 180 16:22:58 -545.656171 14.107683 BFGS: 181 16:22:58 -547.913795 13.609840 BFGS: 182 16:22:58 -550.063661 12.273463 BFGS: 183 16:22:58 -551.980439 9.448252 BFGS: 184 16:22:58 -553.038511 6.237259 BFGS: 185 16:22:58 -553.534524 4.952720 BFGS: 186 16:22:59 -553.813198 0.945554 BFGS: 187 16:22:59 -553.823009 0.367458 BFGS: 188 16:22:59 -553.824993 0.374750 BFGS: 189 16:22:59 -553.825997 0.323375 BFGS: 190 16:22:59 -553.827024 0.135161 BFGS: 191 16:22:59 -553.827181 0.032869 BFGS: 192 16:22:59 -553.827193 0.002929 BFGS: 193 16:22:59 -553.827193 0.000432 BFGS: 194 16:22:59 -553.827193 0.000046 BFGS: 195 16:22:59 -553.827193 0.000005 BFGS: 196 16:23:00 -553.827193 0.000000 BFGS: 197 16:23:00 -553.827193 0.000000 Minimization converged after 197 steps. Maximum force component: 1.5433176938314436e-09 eV/Angstrom Maximum stress component: 1.6920684761837745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.50000000e-01 7.50000000e-01 3.53696697e-33] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 6.25000000e-01] [1.20926082e-12 7.50000000e-01 3.75000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [2.50000000e-01 1.00000000e+00 1.25000000e-01] [7.50000000e-01 1.20948418e-12 6.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[2.464191513904236, 2.0848426533498266e-34, 1.5044377452187846e-36], [3.6955397623031857e-35, 2.464191513904225, -4.4082162602693394e-17], [3.38433231154698e-34, -7.213320167798199e-17, 3.4848930592447287]]) forces = [[ 4.21353175e-10 4.21353175e-10 -7.55962085e-27] [-4.21353175e-10 -4.21353175e-10 7.54862447e-27] [-4.21353175e-10 4.21353175e-10 -7.49364255e-27] [ 4.21353175e-10 -4.21353175e-10 7.53762809e-27] [-1.54331769e-09 1.10545610e-10 -1.02295984e-09] [ 1.54331769e-09 -1.10545610e-10 -1.02295984e-09] [-1.10545610e-10 -1.54331769e-09 -1.02295984e-09] [ 1.10545610e-10 1.54331769e-09 -1.02295984e-09] [ 1.54331769e-09 1.10545610e-10 1.02295984e-09] [-1.54331769e-09 -1.10545610e-10 1.02295984e-09] [ 1.10545610e-10 -1.54331769e-09 1.02295984e-09] [-1.10545610e-10 1.54331769e-09 1.02295984e-09]] stress = [ 8.71114333e-12 8.71114333e-12 -1.69206848e-10 -4.10879999e-27 -3.37187443e-44 -9.58064803e-61] energy per atom = -46.152266122771294 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49144467 0.49144467 0. ] [0.16922066 0.15163767 0.25258432]] spacegroup = 92 cell = [[5.179, 0, 0], [0, 5.179, 0], [0, 0, 7.7174]] ========================================= Step Time Energy fmax BFGS: 0 16:23:01 153.145492 383.206404 BFGS: 1 16:23:01 38.981775 187.960038 BFGS: 2 16:23:01 3.180662 123.946200 BFGS: 3 16:23:01 -17.135366 85.531879 BFGS: 4 16:23:01 -30.648304 58.030306 BFGS: 5 16:23:01 -40.073035 36.685837 BFGS: 6 16:23:01 -44.726152 24.567519 BFGS: 7 16:23:01 -47.853459 14.836740 BFGS: 8 16:23:01 -49.765769 6.743871 BFGS: 9 16:23:01 -50.492674 1.028046 BFGS: 10 16:23:01 -50.546083 1.143708 BFGS: 11 16:23:01 -50.671955 1.565792 BFGS: 12 16:23:01 -50.797775 1.843722 BFGS: 13 16:23:01 -50.928877 2.077425 BFGS: 14 16:23:01 -51.059560 2.444183 BFGS: 15 16:23:01 -51.197659 2.776750 BFGS: 16 16:23:01 -51.347835 3.071808 BFGS: 17 16:23:01 -51.509331 3.321460 BFGS: 18 16:23:01 -51.678923 3.522710 BFGS: 19 16:23:01 -51.858686 3.688638 BFGS: 20 16:23:01 -52.048575 3.815141 BFGS: 21 16:23:01 -52.249120 3.913095 BFGS: 22 16:23:01 -52.460849 3.987284 BFGS: 23 16:23:01 -52.684279 4.041625 BFGS: 24 16:23:01 -52.919959 4.079306 BFGS: 25 16:23:01 -53.168509 4.102927 BFGS: 26 16:23:01 -53.430641 4.114626 BFGS: 27 16:23:01 -53.707184 4.116179 BFGS: 28 16:23:01 -53.999099 4.156643 BFGS: 29 16:23:01 -54.307507 4.245649 BFGS: 30 16:23:01 -54.633707 4.335351 BFGS: 31 16:23:01 -54.979215 4.426621 BFGS: 32 16:23:01 -55.346507 4.525124 BFGS: 33 16:23:01 -55.736957 4.621763 BFGS: 34 16:23:01 -56.152847 4.722820 BFGS: 35 16:23:01 -56.597928 4.836305 BFGS: 36 16:23:01 -57.076441 4.950530 BFGS: 37 16:23:01 -57.590681 5.072643 BFGS: 38 16:23:02 -58.146277 5.226424 BFGS: 39 16:23:02 -58.748725 5.375790 BFGS: 40 16:23:02 -59.404239 5.530480 BFGS: 41 16:23:02 -60.119640 5.699832 BFGS: 42 16:23:02 -60.904203 5.892202 BFGS: 43 16:23:02 -61.770632 6.098007 BFGS: 44 16:23:02 -62.729087 6.325161 BFGS: 45 16:23:02 -63.794459 6.576432 BFGS: 46 16:23:02 -64.984157 6.854640 BFGS: 47 16:23:02 -66.318991 7.173541 BFGS: 48 16:23:02 -67.818039 7.520892 BFGS: 49 16:23:02 -69.508931 7.912674 BFGS: 50 16:23:02 -71.421529 8.320014 BFGS: 51 16:23:02 -73.589268 8.762897 BFGS: 52 16:23:02 -76.043080 9.237811 BFGS: 53 16:23:02 -78.757457 9.743744 BFGS: 54 16:23:02 -81.734568 10.238243 BFGS: 55 16:23:02 -84.951998 10.712306 BFGS: 56 16:23:02 -88.367307 11.307930 BFGS: 57 16:23:02 -91.916325 11.725314 BFGS: 58 16:23:02 -95.466234 11.841634 BFGS: 59 16:23:02 -98.857013 11.606166 BFGS: 60 16:23:02 -101.539275 11.367452 BFGS: 61 16:23:02 -103.434265 11.019247 BFGS: 62 16:23:02 -104.806383 10.680597 BFGS: 63 16:23:02 -105.906950 10.402639 BFGS: 64 16:23:02 -106.876252 10.154722 BFGS: 65 16:23:03 -107.781589 9.932631 BFGS: 66 16:23:03 -108.653684 9.727982 BFGS: 67 16:23:03 -109.507084 9.527612 BFGS: 68 16:23:03 -110.348164 9.335456 BFGS: 69 16:23:03 -111.181776 9.136479 BFGS: 70 16:23:03 -112.008683 8.932304 BFGS: 71 16:23:03 -112.830126 8.720143 BFGS: 72 16:23:03 -113.647326 8.510758 BFGS: 73 16:23:03 -114.459886 8.276418 BFGS: 74 16:23:04 -115.268901 8.039112 BFGS: 75 16:23:04 -116.075150 7.775478 BFGS: 76 16:23:04 -116.879748 7.751098 BFGS: 77 16:23:04 -117.682847 7.859461 BFGS: 78 16:23:04 -118.483869 7.959646 BFGS: 79 16:23:04 -119.284220 8.057125 BFGS: 80 16:23:04 -120.082553 8.154779 BFGS: 81 16:23:04 -120.881077 8.255973 BFGS: 82 16:23:04 -121.679041 8.364013 BFGS: 83 16:23:04 -122.479912 8.502461 BFGS: 84 16:23:05 -123.280587 8.624258 BFGS: 85 16:23:05 -124.081438 8.736968 BFGS: 86 16:23:05 -124.882737 8.865012 BFGS: 87 16:23:05 -125.684165 9.008317 BFGS: 88 16:23:05 -126.487110 9.171025 BFGS: 89 16:23:05 -127.292640 9.342124 BFGS: 90 16:23:05 -128.100542 9.529594 BFGS: 91 16:23:05 -128.909561 9.728417 BFGS: 92 16:23:05 -129.718739 9.934831 BFGS: 93 16:23:05 -130.527624 10.148101 BFGS: 94 16:23:06 -131.337162 10.371304 BFGS: 95 16:23:06 -132.145108 10.613766 BFGS: 96 16:23:06 -132.951875 10.865963 BFGS: 97 16:23:06 -133.758119 11.135308 BFGS: 98 16:23:06 -134.562718 11.580940 BFGS: 99 16:23:06 -135.380751 11.050445 BFGS: 100 16:23:06 -136.244572 11.112842 BFGS: 101 16:23:06 -137.119753 10.746222 BFGS: 102 16:23:06 -137.908198 10.465816 BFGS: 103 16:23:07 -138.633285 11.338289 BFGS: 104 16:23:07 -139.256523 12.204419 BFGS: 105 16:23:07 -139.870193 13.240284 BFGS: 106 16:23:07 -140.559061 14.545757 BFGS: 107 16:23:07 -141.247855 15.885148 BFGS: 108 16:23:07 -141.953402 17.263750 BFGS: 109 16:23:07 -142.658243 18.700126 BFGS: 110 16:23:07 -143.383247 20.280355 BFGS: 111 16:23:07 -144.227460 22.146792 BFGS: 112 16:23:08 -145.001128 24.003689 BFGS: 113 16:23:08 -145.896681 26.202949 BFGS: 114 16:23:08 -146.854642 28.581172 BFGS: 115 16:23:08 -147.647474 30.077749 BFGS: 116 16:23:08 -148.450558 32.427630 BFGS: 117 16:23:08 -149.312182 35.058811 BFGS: 118 16:23:08 -150.263865 37.819373 BFGS: 119 16:23:09 -151.206236 39.924576 BFGS: 120 16:23:09 -152.184511 42.932761 BFGS: 121 16:23:09 -153.355543 44.084162 BFGS: 122 16:23:09 -154.858573 45.302189 BFGS: 123 16:23:09 -156.933054 45.670618 BFGS: 124 16:23:09 -160.021655 45.603603 BFGS: 125 16:23:09 -163.797285 45.347998 BFGS: 126 16:23:09 -167.336455 44.196543 BFGS: 127 16:23:10 -170.581301 42.488822 BFGS: 128 16:23:10 -173.257583 40.400204 BFGS: 129 16:23:10 -174.825953 38.046260 BFGS: 130 16:23:10 -176.616818 35.765601 BFGS: 131 16:23:10 -178.332337 33.521914 BFGS: 132 16:23:10 -180.078305 31.315099 BFGS: 133 16:23:11 -181.884271 29.142627 BFGS: 134 16:23:11 -183.773848 26.999223 BFGS: 135 16:23:11 -185.747615 24.874533 BFGS: 136 16:23:11 -187.800888 22.753341 BFGS: 137 16:23:11 -189.933893 20.621185 BFGS: 138 16:23:12 -192.137094 18.439643 BFGS: 139 16:23:12 -194.394402 16.177975 BFGS: 140 16:23:12 -196.686237 13.772793 BFGS: 141 16:23:12 -198.976580 11.995337 BFGS: 142 16:23:12 -201.217674 12.040336 BFGS: 143 16:23:12 -203.336157 14.728292 BFGS: 144 16:23:13 -205.236765 17.139190 BFGS: 145 16:23:13 -206.854556 19.068217 BFGS: 146 16:23:13 -207.941643 19.854913 BFGS: 147 16:23:13 -209.155485 24.730284 BFGS: 148 16:23:13 -210.504781 30.274396 BFGS: 149 16:23:14 -212.081335 34.634601 BFGS: 150 16:23:14 -213.849187 38.242001 BFGS: 151 16:23:14 -215.757308 41.427074 BFGS: 152 16:23:14 -217.774985 44.358152 BFGS: 153 16:23:14 -219.879449 47.153359 BFGS: 154 16:23:14 -222.047401 49.905035 BFGS: 155 16:23:14 -224.266988 52.657961 BFGS: 156 16:23:14 -226.530207 55.423816 BFGS: 157 16:23:14 -228.833388 58.228800 BFGS: 158 16:23:14 -231.171539 61.091399 BFGS: 159 16:23:15 -233.533422 64.004258 BFGS: 160 16:23:15 -235.917574 66.961769 BFGS: 161 16:23:15 -238.313555 69.957337 BFGS: 162 16:23:15 -240.715230 72.942997 BFGS: 163 16:23:15 -243.116397 75.892584 BFGS: 164 16:23:16 -245.514763 78.745275 BFGS: 165 16:23:16 -247.910363 81.413776 BFGS: 166 16:23:16 -250.324658 83.782152 BFGS: 167 16:23:16 -252.781936 85.714140 BFGS: 168 16:23:16 -255.360357 86.963073 BFGS: 169 16:23:17 -258.190039 87.253294 BFGS: 170 16:23:17 -261.481912 86.229992 BFGS: 171 16:23:17 -265.562609 83.497046 BFGS: 172 16:23:17 -270.855115 78.745477 BFGS: 173 16:23:17 -277.888991 71.765626 BFGS: 174 16:23:18 -287.004483 62.638635 BFGS: 175 16:23:18 -296.410116 53.035646 BFGS: 176 16:23:18 -305.318638 42.960473 BFGS: 177 16:23:18 -312.934394 32.396591 BFGS: 178 16:23:18 -318.069407 23.538293 BFGS: 179 16:23:18 -321.644426 23.537656 BFGS: 180 16:23:18 -324.364266 24.678884 BFGS: 181 16:23:18 -326.626446 25.986931 BFGS: 182 16:23:18 -328.609275 27.285725 BFGS: 183 16:23:18 -330.389486 28.539254 BFGS: 184 16:23:18 -332.005116 29.680263 BFGS: 185 16:23:19 -333.481500 30.673527 BFGS: 186 16:23:19 -334.839398 31.536712 BFGS: 187 16:23:19 -336.096889 32.269418 BFGS: 188 16:23:19 -337.270440 32.917104 BFGS: 189 16:23:19 -338.373360 33.447795 BFGS: 190 16:23:19 -339.418871 33.900327 BFGS: 191 16:23:19 -340.418508 34.265025 BFGS: 192 16:23:19 -341.382578 34.601774 BFGS: 193 16:23:19 -342.317312 34.839924 BFGS: 194 16:23:19 -343.227576 35.001159 BFGS: 195 16:23:19 -344.114490 35.086990 BFGS: 196 16:23:20 -344.976394 35.105479 BFGS: 197 16:23:20 -345.808701 35.017006 BFGS: 198 16:23:20 -346.601674 34.811161 BFGS: 199 16:23:20 -347.341887 34.452468 BFGS: 200 16:23:20 -348.012364 33.939086 BFGS: 201 16:23:20 -348.592197 33.233332 BFGS: 202 16:23:20 -349.064024 32.326063 BFGS: 203 16:23:20 -349.415105 31.163083 BFGS: 204 16:23:20 -349.663621 29.634294 BFGS: 205 16:23:20 -349.821141 28.847183 BFGS: 206 16:23:20 -350.185516 27.051749 BFGS: 207 16:23:20 -350.690921 25.073504 BFGS: 208 16:23:20 -351.953651 20.819301 BFGS: 209 16:23:20 -353.288423 21.017956 BFGS: 210 16:23:21 -354.543768 19.910885 BFGS: 211 16:23:21 -355.694162 16.812434 BFGS: 212 16:23:21 -356.774665 16.901511 BFGS: 213 16:23:21 -357.843865 18.599374 BFGS: 214 16:23:21 -358.484137 19.437177 BFGS: 215 16:23:21 -358.996081 19.639138 BFGS: 216 16:23:21 -359.429358 19.588486 BFGS: 217 16:23:21 -359.803748 19.541644 BFGS: 218 16:23:21 -360.136530 19.550817 BFGS: 219 16:23:21 -360.446444 19.680084 BFGS: 220 16:23:21 -360.750803 19.857905 BFGS: 221 16:23:21 -361.066991 20.060062 BFGS: 222 16:23:21 -361.428276 20.446644 BFGS: 223 16:23:21 -361.859260 21.036809 BFGS: 224 16:23:22 -362.379382 21.810976 BFGS: 225 16:23:22 -363.004628 22.832813 BFGS: 226 16:23:22 -363.743885 23.864704 BFGS: 227 16:23:22 -364.600106 24.967040 BFGS: 228 16:23:22 -365.564393 26.077471 BFGS: 229 16:23:22 -366.633047 27.235590 BFGS: 230 16:23:22 -367.783273 28.358652 BFGS: 231 16:23:22 -369.003730 29.519725 BFGS: 232 16:23:22 -370.254269 30.593828 BFGS: 233 16:23:22 -371.535754 31.706155 BFGS: 234 16:23:22 -372.748561 32.642049 BFGS: 235 16:23:22 -373.990324 33.755009 BFGS: 236 16:23:22 -375.046133 34.615840 BFGS: 237 16:23:22 -376.094465 35.762036 BFGS: 238 16:23:23 -376.947162 36.791941 BFGS: 239 16:23:23 -377.692024 37.977131 BFGS: 240 16:23:23 -378.256111 39.145912 BFGS: 241 16:23:23 -378.679756 40.463726 BFGS: 242 16:23:23 -378.947815 41.799296 BFGS: 243 16:23:23 -379.079052 42.809881 BFGS: 244 16:23:23 -379.125160 43.766183 BFGS: 245 16:23:23 -379.136102 43.929867 BFGS: 246 16:23:23 -379.153176 44.241798 BFGS: 247 16:23:23 -379.182310 44.670098 BFGS: 248 16:23:23 -379.225348 45.339190 BFGS: 249 16:23:23 -379.263491 45.775868 BFGS: 250 16:23:23 -379.298279 45.993815 BFGS: 251 16:23:23 -379.342334 46.054754 BFGS: 252 16:23:24 -379.449851 46.049398 BFGS: 253 16:23:24 -379.716592 45.965856 BFGS: 254 16:23:24 -380.417059 45.872377 BFGS: 255 16:23:24 -382.351114 45.980336 BFGS: 256 16:23:24 -384.928967 46.487724 BFGS: 257 16:23:24 -387.582881 47.163495 BFGS: 258 16:23:24 -390.302499 47.909251 BFGS: 259 16:23:25 -393.121892 48.650229 BFGS: 260 16:23:25 -396.012333 49.384581 BFGS: 261 16:23:25 -398.918316 50.033985 BFGS: 262 16:23:25 -401.902338 50.697061 BFGS: 263 16:23:25 -405.034017 51.469346 BFGS: 264 16:23:25 -408.175508 52.151309 BFGS: 265 16:23:26 -411.499955 52.930157 BFGS: 266 16:23:26 -414.855797 53.725404 BFGS: 267 16:23:26 -418.438223 55.447857 BFGS: 268 16:23:26 -422.055379 56.984750 BFGS: 269 16:23:26 -425.890002 58.321933 BFGS: 270 16:23:27 -429.793911 59.487813 BFGS: 271 16:23:27 -433.865664 60.410373 BFGS: 272 16:23:27 -437.992450 61.155348 BFGS: 273 16:23:27 -442.270864 61.686685 BFGS: 274 16:23:27 -446.600969 62.055850 BFGS: 275 16:23:28 -451.040207 62.206603 BFGS: 276 16:23:28 -455.509368 62.754116 BFGS: 277 16:23:28 -460.059408 63.367187 BFGS: 278 16:23:28 -464.570954 63.717490 BFGS: 279 16:23:28 -469.166303 64.087116 BFGS: 280 16:23:29 -473.551189 63.938382 BFGS: 281 16:23:29 -477.824983 63.448889 BFGS: 282 16:23:29 -481.884241 61.984620 BFGS: 283 16:23:29 -487.252491 62.194454 BFGS: 284 16:23:29 -491.751337 60.955225 BFGS: 285 16:23:30 -496.223926 59.151845 BFGS: 286 16:23:30 -500.550775 56.861145 BFGS: 287 16:23:30 -504.824330 53.887799 BFGS: 288 16:23:30 -508.813533 50.358261 BFGS: 289 16:23:30 -512.672116 48.150492 BFGS: 290 16:23:31 -516.010749 45.437151 BFGS: 291 16:23:31 -519.100820 42.583948 BFGS: 292 16:23:31 -521.292996 38.937626 BFGS: 293 16:23:31 -523.080071 35.192977 BFGS: 294 16:23:31 -523.538824 29.994066 BFGS: 295 16:23:31 -523.827956 29.638057 BFGS: 296 16:23:32 -524.346858 29.081683 BFGS: 297 16:23:32 -528.130078 23.653624 BFGS: 298 16:23:32 -530.388577 22.707998 BFGS: 299 16:23:32 -532.190770 19.447006 BFGS: 300 16:23:32 -533.023810 14.979870 BFGS: 301 16:23:32 -533.034482 15.035204 BFGS: 302 16:23:32 -533.036045 15.042007 BFGS: 303 16:23:32 -533.037101 15.042589 BFGS: 304 16:23:33 -533.037205 15.049962 BFGS: 305 16:23:33 -533.038187 15.090018 BFGS: 306 16:23:33 -533.040543 15.150089 BFGS: 307 16:23:33 -533.046914 15.251673 BFGS: 308 16:23:33 -533.063415 15.416060 BFGS: 309 16:23:33 -533.106966 15.688138 BFGS: 310 16:23:33 -533.220929 16.140979 BFGS: 311 16:23:33 -533.515021 16.863777 BFGS: 312 16:23:33 -534.290532 17.977056 BFGS: 313 16:23:33 -535.630267 18.691624 BFGS: 314 16:23:33 -537.559896 22.471003 BFGS: 315 16:23:34 -540.167013 25.068264 BFGS: 316 16:23:34 -543.504895 25.879895 BFGS: 317 16:23:34 -546.848997 24.594079 BFGS: 318 16:23:34 -549.767217 20.715145 BFGS: 319 16:23:34 -552.245484 13.724793 BFGS: 320 16:23:34 -553.687884 4.630583 BFGS: 321 16:23:34 -553.812726 1.026465 BFGS: 322 16:23:34 -553.823276 0.344800 BFGS: 323 16:23:34 -553.825829 0.555597 BFGS: 324 16:23:35 -553.827091 0.118102 BFGS: 325 16:23:35 -553.827175 0.025969 BFGS: 326 16:23:35 -553.827192 0.012218 BFGS: 327 16:23:35 -553.827193 0.003110 BFGS: 328 16:23:35 -553.827193 0.000385 BFGS: 329 16:23:35 -553.827193 0.000022 BFGS: 330 16:23:35 -553.827193 0.000005 BFGS: 331 16:23:35 -553.827193 0.000000 BFGS: 332 16:23:35 -553.827193 0.000000 Minimization converged after 332 steps. Maximum force component: 5.107526299249695e-09 eV/Angstrom Maximum stress component: 1.2454354949657033e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 4.09293397e-31] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [2.50000000e-01 2.89102076e-13 6.25000000e-01] [7.50000000e-01 1.00000000e+00 1.25000000e-01] [1.00000000e+00 7.50000000e-01 8.75000000e-01] [2.88880031e-13 2.50000000e-01 3.75000000e-01] [2.50000000e-01 5.00000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 1.25000000e-01]] cellpar = Cell([[2.464191513894044, -1.3246677246710354e-34, -2.9707280830296774e-35], [1.6216206952159488e-34, 2.464191513894044, 7.587420195164995e-18], [1.6358603932447864e-35, -4.7029983757141515e-17, 3.48489305927222]]) forces = [[-1.54267189e-09 -1.54267189e-09 -4.78298516e-27] [ 1.54267189e-09 1.54267189e-09 4.81597431e-27] [ 1.54267189e-09 -1.54267189e-09 -4.74999601e-27] [-1.54267189e-09 1.54267189e-09 4.70601047e-27] [-2.08539633e-09 -5.10752630e-09 3.11117499e-09] [ 2.08539633e-09 5.10752630e-09 3.11117499e-09] [ 5.10752630e-09 -2.08539633e-09 3.11117499e-09] [-5.10752630e-09 2.08539633e-09 3.11117499e-09] [ 2.08539633e-09 -5.10752630e-09 -3.11117499e-09] [-2.08539633e-09 5.10752630e-09 -3.11117499e-09] [-5.10752630e-09 -2.08539633e-09 -3.11117499e-09] [ 5.10752630e-09 2.08539633e-09 -3.11117499e-09]] stress = [-8.19588833e-10 -8.19588833e-10 1.24543549e-09 1.72385441e-25 1.55397885e-44 1.56154015e-59] energy per atom = -46.152266122770975 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_cF24_227_a_d. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_cF24_227_a_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.