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 16:56:35 151.187066 380.950570 BFGS: 1 16:56:36 37.703155 186.829411 BFGS: 2 16:56:36 1.415915 121.860247 BFGS: 3 16:56:36 -19.292946 82.535829 BFGS: 4 16:56:36 -31.598154 57.362970 BFGS: 5 16:56:37 -38.885974 41.116300 BFGS: 6 16:56:37 -44.404708 27.392999 BFGS: 7 16:56:37 -48.327904 15.781751 BFGS: 8 16:56:37 -50.603714 6.471274 BFGS: 9 16:56:38 -51.343219 1.276285 BFGS: 10 16:56:38 -51.409361 1.395764 BFGS: 11 16:56:38 -51.584172 1.624683 BFGS: 12 16:56:38 -51.744380 1.976586 BFGS: 13 16:56:38 -51.979889 1.770577 BFGS: 14 16:56:39 -52.208659 1.634877 BFGS: 15 16:56:39 -52.438103 1.630248 BFGS: 16 16:56:39 -52.677387 1.670938 BFGS: 17 16:56:39 -52.929100 1.726805 BFGS: 18 16:56:40 -53.194748 1.790275 BFGS: 19 16:56:40 -53.475777 1.859792 BFGS: 20 16:56:40 -53.773784 1.935406 BFGS: 21 16:56:40 -54.090599 2.017657 BFGS: 22 16:56:40 -54.428340 2.107293 BFGS: 23 16:56:41 -54.789475 2.205210 BFGS: 24 16:56:41 -55.176885 2.312458 BFGS: 25 16:56:41 -55.593950 2.430256 BFGS: 26 16:56:41 -56.044644 2.560025 BFGS: 27 16:56:42 -56.535597 2.710620 BFGS: 28 16:56:42 -57.071582 2.871384 BFGS: 29 16:56:42 -57.658356 3.049272 BFGS: 30 16:56:42 -58.303680 3.247363 BFGS: 31 16:56:43 -59.018025 3.477239 BFGS: 32 16:56:43 -59.811770 3.733814 BFGS: 33 16:56:43 -60.694133 4.020970 BFGS: 34 16:56:44 -61.677043 4.332571 BFGS: 35 16:56:44 -62.772595 4.679332 BFGS: 36 16:56:44 -63.997742 5.065571 BFGS: 37 16:56:45 -65.373639 5.523491 BFGS: 38 16:56:45 -66.918000 5.995558 BFGS: 39 16:56:45 -68.658993 6.519240 BFGS: 40 16:56:46 -70.624845 7.093980 BFGS: 41 16:56:46 -72.848110 7.720194 BFGS: 42 16:56:46 -75.367609 8.386882 BFGS: 43 16:56:47 -78.214105 9.086684 BFGS: 44 16:56:47 -81.384435 9.772425 BFGS: 45 16:56:47 -84.857756 10.403425 BFGS: 46 16:56:48 -88.547532 10.905986 BFGS: 47 16:56:48 -92.250450 11.183020 BFGS: 48 16:56:48 -95.779543 11.142627 BFGS: 49 16:56:49 -98.817465 10.658754 BFGS: 50 16:56:49 -100.858329 9.785999 BFGS: 51 16:56:49 -102.187475 8.921050 BFGS: 52 16:56:50 -103.370944 8.624657 BFGS: 53 16:56:50 -104.568691 8.986597 BFGS: 54 16:56:50 -105.756891 8.838566 BFGS: 55 16:56:51 -106.888259 8.273281 BFGS: 56 16:56:51 -107.924367 7.402385 BFGS: 57 16:56:51 -108.845741 6.373836 BFGS: 58 16:56:52 -109.644450 5.330001 BFGS: 59 16:56:52 -110.325919 4.633828 BFGS: 60 16:56:52 -110.897719 3.880043 BFGS: 61 16:56:53 -111.373899 3.083282 BFGS: 62 16:56:53 -111.771993 2.261930 BFGS: 63 16:56:54 -112.113088 1.843171 BFGS: 64 16:56:54 -112.420302 2.799992 BFGS: 65 16:56:54 -112.714751 3.936681 BFGS: 66 16:56:55 -113.013449 5.049280 BFGS: 67 16:56:55 -113.326820 6.158969 BFGS: 68 16:56:55 -113.612106 7.399700 BFGS: 69 16:56:56 -114.460705 4.293928 BFGS: 70 16:56:56 -115.201474 3.365220 BFGS: 71 16:56:57 -115.896384 2.497265 BFGS: 72 16:56:57 -116.467185 3.882557 BFGS: 73 16:56:58 -117.247505 4.585169 BFGS: 74 16:56:58 -118.074907 4.583579 BFGS: 75 16:56:58 -118.982629 4.809966 BFGS: 76 16:56:59 -119.920516 4.967225 BFGS: 77 16:56:59 -120.917525 5.186300 BFGS: 78 16:57:00 -121.959113 5.409463 BFGS: 79 16:57:00 -123.054154 5.647705 BFGS: 80 16:57:01 -124.203343 5.909389 BFGS: 81 16:57:01 -125.416539 6.217585 BFGS: 82 16:57:01 -126.683706 6.502867 BFGS: 83 16:57:02 -128.023907 6.853860 BFGS: 84 16:57:02 -129.418057 7.182032 BFGS: 85 16:57:03 -130.886957 7.568217 BFGS: 86 16:57:03 -132.419397 7.942677 BFGS: 87 16:57:04 -134.026117 8.365602 BFGS: 88 16:57:04 -135.700881 8.785416 BFGS: 89 16:57:05 -137.464219 9.270657 BFGS: 90 16:57:05 -139.299984 9.744944 BFGS: 91 16:57:06 -141.229941 10.268146 BFGS: 92 16:57:06 -143.237698 10.806386 BFGS: 93 16:57:07 -145.344178 11.385646 BFGS: 94 16:57:07 -147.536986 11.977172 BFGS: 95 16:57:08 -149.831865 12.611171 BFGS: 96 16:57:08 -152.227617 13.291237 BFGS: 97 16:57:09 -154.728635 13.994462 BFGS: 98 16:57:09 -157.347981 14.741120 BFGS: 99 16:57:10 -160.084758 15.528486 BFGS: 100 16:57:10 -162.947301 16.345058 BFGS: 101 16:57:11 -165.934690 17.199170 BFGS: 102 16:57:12 -169.055993 18.106518 BFGS: 103 16:57:12 -172.319781 19.047399 BFGS: 104 16:57:13 -175.733468 20.097033 BFGS: 105 16:57:13 -179.300799 21.143323 BFGS: 106 16:57:14 -183.032312 22.233576 BFGS: 107 16:57:14 -186.943920 23.414604 BFGS: 108 16:57:15 -191.028300 24.611405 BFGS: 109 16:57:16 -195.298715 25.842629 BFGS: 110 16:57:16 -199.763914 27.143721 BFGS: 111 16:57:17 -204.429725 28.494607 BFGS: 112 16:57:17 -209.305624 29.896847 BFGS: 113 16:57:18 -214.407535 31.363508 BFGS: 114 16:57:19 -219.742571 32.869098 BFGS: 115 16:57:19 -225.310103 34.417912 BFGS: 116 16:57:20 -231.127537 36.007271 BFGS: 117 16:57:21 -237.204426 37.677016 BFGS: 118 16:57:21 -243.550623 39.340265 BFGS: 119 16:57:22 -250.173704 41.047274 BFGS: 120 16:57:23 -257.060650 42.739268 BFGS: 121 16:57:23 -264.227168 44.417570 BFGS: 122 16:57:24 -271.685243 46.063020 BFGS: 123 16:57:25 -279.421237 47.640911 BFGS: 124 16:57:26 -287.434026 49.147043 BFGS: 125 16:57:26 -295.730313 50.477278 BFGS: 126 16:57:27 -304.306108 51.643599 BFGS: 127 16:57:28 -313.199058 52.567448 BFGS: 128 16:57:29 -322.465176 53.302147 BFGS: 129 16:57:29 -332.181164 53.687090 BFGS: 130 16:57:30 -341.380460 53.776176 BFGS: 131 16:57:31 -350.022743 53.657704 BFGS: 132 16:57:32 -359.115656 53.178456 BFGS: 133 16:57:33 -367.381207 51.476741 BFGS: 134 16:57:33 -376.722040 48.898424 BFGS: 135 16:57:34 -384.998545 47.604568 BFGS: 136 16:57:35 -393.032801 47.641389 BFGS: 137 16:57:36 -400.587866 47.215707 BFGS: 138 16:57:37 -408.007135 46.263851 BFGS: 139 16:57:38 -415.180798 44.752311 BFGS: 140 16:57:39 -422.220527 42.575506 BFGS: 141 16:57:40 -428.969367 39.691649 BFGS: 142 16:57:41 -435.598330 36.321228 BFGS: 143 16:57:42 -441.525836 31.830829 BFGS: 144 16:57:43 -447.784750 27.815688 BFGS: 145 16:57:44 -452.314727 20.859821 BFGS: 146 16:57:45 -457.161908 15.790894 BFGS: 147 16:57:46 -460.772167 15.148939 BFGS: 148 16:57:47 -463.549526 17.039409 BFGS: 149 16:57:48 -464.787701 17.590472 BFGS: 150 16:57:49 -465.589126 14.761145 BFGS: 151 16:57:50 -466.470505 7.062357 BFGS: 152 16:57:51 -466.729861 6.993153 BFGS: 153 16:57:52 -466.907003 7.652444 BFGS: 154 16:57:53 -467.091750 8.179627 BFGS: 155 16:57:54 -467.707206 9.546743 BFGS: 156 16:57:55 -468.908226 13.932154 BFGS: 157 16:57:56 -470.665775 21.307595 BFGS: 158 16:57:58 -472.798509 29.107912 BFGS: 159 16:57:59 -475.150258 37.256423 BFGS: 160 16:58:00 -477.614822 45.881888 BFGS: 161 16:58:01 -480.174663 54.533772 BFGS: 162 16:58:02 -482.791825 62.951155 BFGS: 163 16:58:03 -485.441751 70.897869 BFGS: 164 16:58:04 -488.099851 78.081299 BFGS: 165 16:58:05 -490.740142 84.108713 BFGS: 166 16:58:06 -493.311794 89.125538 BFGS: 167 16:58:07 -495.828538 92.695584 BFGS: 168 16:58:08 -498.309064 94.480056 BFGS: 169 16:58:09 -500.833417 94.189169 BFGS: 170 16:58:10 -503.711946 90.831445 BFGS: 171 16:58:11 -507.570046 82.398337 BFGS: 172 16:58:12 -513.399448 67.875700 BFGS: 173 16:58:13 -521.208071 52.190703 BFGS: 174 16:58:14 -527.418083 42.724165 BFGS: 175 16:58:15 -531.821403 34.927320 BFGS: 176 16:58:16 -535.352513 28.939261 BFGS: 177 16:58:17 -538.190478 23.634848 BFGS: 178 16:58:18 -540.830925 19.076336 BFGS: 179 16:58:19 -543.288568 14.757913 BFGS: 180 16:58:20 -545.656357 14.107575 BFGS: 181 16:58:21 -547.913966 13.609700 BFGS: 182 16:58:22 -550.063809 12.273276 BFGS: 183 16:58:23 -551.980550 9.447980 BFGS: 184 16:58:24 -553.038552 6.237255 BFGS: 185 16:58:25 -553.534556 4.952582 BFGS: 186 16:58:26 -553.813200 0.945538 BFGS: 187 16:58:27 -553.823009 0.367436 BFGS: 188 16:58:29 -553.824994 0.374707 BFGS: 189 16:58:30 -553.825998 0.323342 BFGS: 190 16:58:31 -553.827024 0.135148 BFGS: 191 16:58:32 -553.827181 0.032867 BFGS: 192 16:58:33 -553.827193 0.002929 BFGS: 193 16:58:34 -553.827193 0.000431 BFGS: 194 16:58:35 -553.827193 0.000046 BFGS: 195 16:58:36 -553.827193 0.000005 BFGS: 196 16:58:38 -553.827193 0.000000 BFGS: 197 16:58:39 -553.827193 0.000000 Minimization converged after 197 steps. Maximum force component: 1.5437006999103692e-09 eV/Angstrom Maximum stress component: 1.6917036458571312e-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 2.82957358e-32] [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] [1.20929963e-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 1.20924942e-12 6.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[2.4641915139042365, -1.0659425885192687e-34, -9.619792941833601e-35], [7.642414709069035e-35, 2.4641915139042245, -1.023608355981366e-16], [-6.5806243635084e-34, -1.43100135717998e-16, 3.484893059244729]]) forces = [[ 4.21356305e-10 4.21356305e-10 -1.74808609e-26] [-4.21356305e-10 -4.21356305e-10 1.75468392e-26] [-4.21356305e-10 4.21356305e-10 -1.75028537e-26] [ 4.21356305e-10 -4.21356305e-10 1.75028537e-26] [-1.54370070e-09 1.10783135e-10 -1.02236447e-09] [ 1.54370070e-09 -1.10783135e-10 -1.02236447e-09] [-1.10783135e-10 -1.54370070e-09 -1.02236447e-09] [ 1.10783135e-10 1.54370070e-09 -1.02236447e-09] [ 1.54370070e-09 1.10783135e-10 1.02236447e-09] [-1.54370070e-09 -1.10783135e-10 1.02236447e-09] [ 1.10783135e-10 -1.54370070e-09 1.02236447e-09] [-1.10783135e-10 1.54370070e-09 1.02236447e-09]] stress = [ 8.72035278e-12 8.72035278e-12 -1.69170365e-10 -1.61607889e-26 6.55365480e-44 6.60694525e-60] 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 16:58:48 153.145492 383.206404 BFGS: 1 16:58:48 38.981775 187.960038 BFGS: 2 16:58:48 3.180662 123.946200 BFGS: 3 16:58:48 -17.135366 85.531879 BFGS: 4 16:58:49 -30.648304 58.030306 BFGS: 5 16:58:49 -40.073035 36.685837 BFGS: 6 16:58:49 -44.726152 24.567519 BFGS: 7 16:58:49 -47.853459 14.836740 BFGS: 8 16:58:49 -49.765769 6.743871 BFGS: 9 16:58:49 -50.492674 1.028046 BFGS: 10 16:58:50 -50.546083 1.143708 BFGS: 11 16:58:50 -50.671955 1.565792 BFGS: 12 16:58:50 -50.797775 1.843722 BFGS: 13 16:58:50 -50.928877 2.077425 BFGS: 14 16:58:50 -51.059560 2.444183 BFGS: 15 16:58:50 -51.197659 2.776750 BFGS: 16 16:58:51 -51.347835 3.071808 BFGS: 17 16:58:51 -51.509331 3.321460 BFGS: 18 16:58:51 -51.678923 3.522710 BFGS: 19 16:58:51 -51.858686 3.688638 BFGS: 20 16:58:51 -52.048575 3.815141 BFGS: 21 16:58:51 -52.249120 3.913095 BFGS: 22 16:58:52 -52.460849 3.987284 BFGS: 23 16:58:52 -52.684279 4.041625 BFGS: 24 16:58:52 -52.919959 4.079306 BFGS: 25 16:58:52 -53.168509 4.102927 BFGS: 26 16:58:52 -53.430641 4.114626 BFGS: 27 16:58:53 -53.707184 4.116179 BFGS: 28 16:58:53 -53.999099 4.156643 BFGS: 29 16:58:53 -54.307507 4.245649 BFGS: 30 16:58:53 -54.633707 4.335351 BFGS: 31 16:58:53 -54.979215 4.426621 BFGS: 32 16:58:54 -55.346507 4.525124 BFGS: 33 16:58:54 -55.736957 4.621763 BFGS: 34 16:58:54 -56.152847 4.722820 BFGS: 35 16:58:54 -56.597928 4.836305 BFGS: 36 16:58:54 -57.076441 4.950530 BFGS: 37 16:58:55 -57.590681 5.072643 BFGS: 38 16:58:55 -58.146277 5.226424 BFGS: 39 16:58:55 -58.748725 5.375790 BFGS: 40 16:58:55 -59.404239 5.530480 BFGS: 41 16:58:56 -60.119640 5.699832 BFGS: 42 16:58:56 -60.904203 5.892202 BFGS: 43 16:58:56 -61.770632 6.098007 BFGS: 44 16:58:56 -62.729087 6.325161 BFGS: 45 16:58:57 -63.794459 6.576432 BFGS: 46 16:58:57 -64.984157 6.854640 BFGS: 47 16:58:57 -66.318991 7.173541 BFGS: 48 16:58:57 -67.818039 7.520892 BFGS: 49 16:58:58 -69.508931 7.912674 BFGS: 50 16:58:58 -71.421529 8.320014 BFGS: 51 16:58:58 -73.589269 8.762897 BFGS: 52 16:58:58 -76.043080 9.237811 BFGS: 53 16:58:59 -78.757457 9.743744 BFGS: 54 16:58:59 -81.734568 10.238243 BFGS: 55 16:58:59 -84.951998 10.712306 BFGS: 56 16:58:59 -88.367307 11.307930 BFGS: 57 16:59:00 -91.916325 11.725314 BFGS: 58 16:59:00 -95.466234 11.841634 BFGS: 59 16:59:00 -98.857013 11.606166 BFGS: 60 16:59:01 -101.539275 11.367452 BFGS: 61 16:59:01 -103.434265 11.019247 BFGS: 62 16:59:01 -104.806383 10.680597 BFGS: 63 16:59:02 -105.906950 10.402639 BFGS: 64 16:59:02 -106.876252 10.154722 BFGS: 65 16:59:02 -107.781589 9.932631 BFGS: 66 16:59:02 -108.653684 9.727982 BFGS: 67 16:59:03 -109.507084 9.527612 BFGS: 68 16:59:03 -110.348164 9.335456 BFGS: 69 16:59:03 -111.181776 9.136479 BFGS: 70 16:59:04 -112.008683 8.932304 BFGS: 71 16:59:04 -112.830126 8.720143 BFGS: 72 16:59:04 -113.647326 8.510758 BFGS: 73 16:59:05 -114.459886 8.276418 BFGS: 74 16:59:05 -115.268901 8.039112 BFGS: 75 16:59:05 -116.075150 7.775478 BFGS: 76 16:59:06 -116.879748 7.751098 BFGS: 77 16:59:06 -117.682847 7.859461 BFGS: 78 16:59:06 -118.483869 7.959646 BFGS: 79 16:59:07 -119.284220 8.057125 BFGS: 80 16:59:07 -120.082553 8.154779 BFGS: 81 16:59:08 -120.881077 8.255973 BFGS: 82 16:59:08 -121.679041 8.364013 BFGS: 83 16:59:08 -122.479912 8.502461 BFGS: 84 16:59:09 -123.280587 8.624258 BFGS: 85 16:59:09 -124.081438 8.736968 BFGS: 86 16:59:10 -124.882737 8.865012 BFGS: 87 16:59:10 -125.684165 9.008317 BFGS: 88 16:59:10 -126.487110 9.171025 BFGS: 89 16:59:11 -127.292640 9.342124 BFGS: 90 16:59:11 -128.100542 9.529594 BFGS: 91 16:59:11 -128.909561 9.728417 BFGS: 92 16:59:12 -129.718739 9.934831 BFGS: 93 16:59:12 -130.527624 10.148101 BFGS: 94 16:59:13 -131.337162 10.371304 BFGS: 95 16:59:13 -132.145109 10.613766 BFGS: 96 16:59:14 -132.951875 10.865963 BFGS: 97 16:59:14 -133.758119 11.135308 BFGS: 98 16:59:15 -134.562718 11.580941 BFGS: 99 16:59:15 -135.380753 11.050434 BFGS: 100 16:59:16 -136.244575 11.112864 BFGS: 101 16:59:16 -137.119796 10.746296 BFGS: 102 16:59:16 -137.908212 10.465778 BFGS: 103 16:59:17 -138.633292 11.338237 BFGS: 104 16:59:17 -139.256535 12.204363 BFGS: 105 16:59:18 -139.870215 13.240233 BFGS: 106 16:59:18 -140.559096 14.545720 BFGS: 107 16:59:19 -141.247905 15.885132 BFGS: 108 16:59:19 -141.953469 17.263760 BFGS: 109 16:59:20 -142.658260 18.700042 BFGS: 110 16:59:20 -143.383249 20.280213 BFGS: 111 16:59:21 -144.227395 22.146471 BFGS: 112 16:59:21 -145.000908 24.002979 BFGS: 113 16:59:22 -145.896280 26.201724 BFGS: 114 16:59:23 -146.854645 28.581748 BFGS: 115 16:59:23 -147.647585 30.078530 BFGS: 116 16:59:24 -148.450270 32.428230 BFGS: 117 16:59:24 -149.310884 35.057990 BFGS: 118 16:59:25 -150.262479 37.823485 BFGS: 119 16:59:25 -151.205316 39.939032 BFGS: 120 16:59:26 -152.177947 42.966784 BFGS: 121 16:59:26 -153.358013 44.137200 BFGS: 122 16:59:27 -154.854217 45.409801 BFGS: 123 16:59:27 -156.920080 45.818796 BFGS: 124 16:59:28 -160.032193 45.851137 BFGS: 125 16:59:29 -163.715376 45.523538 BFGS: 126 16:59:29 -167.136621 44.320402 BFGS: 127 16:59:30 -170.242585 42.580744 BFGS: 128 16:59:30 -172.743494 40.473009 BFGS: 129 16:59:31 -174.193798 38.122729 BFGS: 130 16:59:31 -176.830054 35.943414 BFGS: 131 16:59:32 -178.611184 33.675242 BFGS: 132 16:59:33 -181.409386 31.428803 BFGS: 133 16:59:33 -184.481281 29.112504 BFGS: 134 16:59:34 -187.804940 26.704708 BFGS: 135 16:59:34 -191.371646 24.170729 BFGS: 136 16:59:35 -195.172771 21.449233 BFGS: 137 16:59:36 -199.205046 18.429614 BFGS: 138 16:59:36 -203.450547 14.911524 BFGS: 139 16:59:37 -207.861726 11.780790 BFGS: 140 16:59:37 -212.329788 15.402989 BFGS: 141 16:59:38 -215.520616 18.297233 BFGS: 142 16:59:38 -218.055763 21.274660 BFGS: 143 16:59:39 -220.934499 27.997377 BFGS: 144 16:59:40 -224.170651 33.704366 BFGS: 145 16:59:40 -227.580296 39.290417 BFGS: 146 16:59:41 -230.922660 45.524601 BFGS: 147 16:59:41 -233.988232 53.049768 BFGS: 148 16:59:42 -237.575960 59.127359 BFGS: 149 16:59:43 -244.288055 37.254176 BFGS: 150 16:59:44 -251.967505 33.655344 BFGS: 151 16:59:44 -262.211155 33.586849 BFGS: 152 16:59:45 -268.826270 34.645377 BFGS: 153 16:59:46 -275.756976 35.723900 BFGS: 154 16:59:46 -282.748401 36.400490 BFGS: 155 16:59:47 -289.732035 36.470616 BFGS: 156 16:59:48 -296.613551 35.897910 BFGS: 157 16:59:48 -303.318645 34.498130 BFGS: 158 16:59:49 -309.671600 32.076868 BFGS: 159 16:59:50 -315.453181 28.351858 BFGS: 160 16:59:51 -320.394382 22.961835 BFGS: 161 16:59:51 -324.243645 19.530086 BFGS: 162 16:59:52 -326.977204 21.317025 BFGS: 163 16:59:53 -329.465079 24.796361 BFGS: 164 16:59:54 -333.883680 29.456420 BFGS: 165 16:59:55 -338.605729 32.545255 BFGS: 166 16:59:56 -343.277597 34.426625 BFGS: 167 16:59:57 -347.798185 35.426895 BFGS: 168 16:59:58 -352.052687 35.775848 BFGS: 169 16:59:59 -356.037654 35.633481 BFGS: 170 16:59:59 -359.752876 35.146740 BFGS: 171 17:00:00 -363.216014 38.580292 BFGS: 172 17:00:01 -366.487544 41.922922 BFGS: 173 17:00:02 -369.592282 44.949449 BFGS: 174 17:00:03 -372.569314 47.653499 BFGS: 175 17:00:04 -375.443006 50.081996 BFGS: 176 17:00:05 -378.230120 52.372213 BFGS: 177 17:00:07 -380.964835 54.456287 BFGS: 178 17:00:08 -383.652917 56.441567 BFGS: 179 17:00:09 -386.319278 58.289618 BFGS: 180 17:00:10 -388.968099 60.081583 BFGS: 181 17:00:11 -391.610066 61.873711 BFGS: 182 17:00:12 -394.265562 63.592234 BFGS: 183 17:00:13 -396.981520 65.094666 BFGS: 184 17:00:14 -399.764353 66.285042 BFGS: 185 17:00:15 -402.629274 67.262640 BFGS: 186 17:00:16 -405.600611 67.908078 BFGS: 187 17:00:17 -408.686797 68.206788 BFGS: 188 17:00:17 -411.896714 68.221545 BFGS: 189 17:00:18 -415.248534 67.844816 BFGS: 190 17:00:19 -418.742521 67.157091 BFGS: 191 17:00:20 -422.381811 66.146975 BFGS: 192 17:00:21 -426.170891 64.857992 BFGS: 193 17:00:22 -430.114381 63.302867 BFGS: 194 17:00:23 -434.210027 61.471039 BFGS: 195 17:00:24 -438.450988 59.480871 BFGS: 196 17:00:25 -442.840529 57.255064 BFGS: 197 17:00:26 -447.364282 54.866943 BFGS: 198 17:00:27 -452.013475 52.357151 BFGS: 199 17:00:28 -456.768745 51.851631 BFGS: 200 17:00:29 -461.604027 54.363034 BFGS: 201 17:00:30 -466.494300 56.854919 BFGS: 202 17:00:31 -471.402267 59.192194 BFGS: 203 17:00:32 -476.285156 61.343327 BFGS: 204 17:00:33 -481.103759 63.251080 BFGS: 205 17:00:34 -485.788665 64.898352 BFGS: 206 17:00:34 -490.250518 66.219926 BFGS: 207 17:00:35 -494.396933 67.152164 BFGS: 208 17:00:36 -498.141973 67.571146 BFGS: 209 17:00:37 -501.439248 67.635575 BFGS: 210 17:00:38 -504.247391 67.043010 BFGS: 211 17:00:39 -506.582670 65.883557 BFGS: 212 17:00:40 -508.486401 64.234407 BFGS: 213 17:00:41 -510.013698 62.151281 BFGS: 214 17:00:42 -511.266590 59.810590 BFGS: 215 17:00:43 -512.368215 57.365680 BFGS: 216 17:00:44 -513.470280 55.125341 BFGS: 217 17:00:45 -514.698028 52.933475 BFGS: 218 17:00:46 -516.126080 50.820304 BFGS: 219 17:00:47 -517.758760 48.581754 BFGS: 220 17:00:48 -519.584537 46.196894 BFGS: 221 17:00:49 -521.571773 43.539514 BFGS: 222 17:00:50 -523.683349 40.408323 BFGS: 223 17:00:51 -525.893023 36.690693 BFGS: 224 17:00:52 -528.148014 32.214992 BFGS: 225 17:00:53 -530.356268 26.710537 BFGS: 226 17:00:54 -532.303814 24.546814 BFGS: 227 17:00:55 -533.045075 23.030913 BFGS: 228 17:00:56 -533.369602 23.119690 BFGS: 229 17:00:57 -533.678029 24.218408 BFGS: 230 17:00:58 -533.742498 24.576388 BFGS: 231 17:01:00 -533.847852 25.303048 BFGS: 232 17:01:01 -533.903782 25.415544 BFGS: 233 17:01:02 -534.151720 25.432034 BFGS: 234 17:01:03 -534.620255 25.045766 BFGS: 235 17:01:04 -535.928215 23.584520 BFGS: 236 17:01:05 -538.909353 25.036000 BFGS: 237 17:01:06 -542.692244 24.661685 BFGS: 238 17:01:07 -546.700171 18.035702 BFGS: 239 17:01:09 -548.946017 12.046712 BFGS: 240 17:01:10 -549.273349 7.897600 BFGS: 241 17:01:12 -549.287552 7.134797 BFGS: 242 17:01:13 -549.288778 7.312235 BFGS: 243 17:01:14 -549.289188 7.335661 BFGS: 244 17:01:16 -549.289349 7.341158 BFGS: 245 17:01:17 -549.289406 7.345828 BFGS: 246 17:01:18 -549.289416 7.346218 BFGS: 247 17:01:19 -549.289518 7.349340 BFGS: 248 17:01:20 -549.289669 7.351964 BFGS: 249 17:01:21 -549.290184 7.357279 BFGS: 250 17:01:22 -549.291414 7.364328 BFGS: 251 17:01:23 -549.294754 7.374158 BFGS: 252 17:01:24 -549.303370 7.384521 BFGS: 253 17:01:26 -549.325982 7.387187 BFGS: 254 17:01:27 -549.384550 7.353665 BFGS: 255 17:01:28 -549.534285 7.199500 BFGS: 256 17:01:29 -549.901116 7.012422 BFGS: 257 17:01:30 -550.707300 8.675668 BFGS: 258 17:01:31 -551.951770 8.961067 BFGS: 259 17:01:32 -553.034338 6.316534 BFGS: 260 17:01:33 -553.573175 3.806904 BFGS: 261 17:01:34 -553.780976 1.859813 BFGS: 262 17:01:35 -553.826038 0.257310 BFGS: 263 17:01:36 -553.827114 0.048763 BFGS: 264 17:01:37 -553.827193 0.004315 BFGS: 265 17:01:38 -553.827193 0.001124 BFGS: 266 17:01:39 -553.827193 0.000113 BFGS: 267 17:01:40 -553.827193 0.000005 BFGS: 268 17:01:41 -553.827193 0.000000 BFGS: 269 17:01:43 -553.827193 0.000000 BFGS: 270 17:01:44 -553.827193 0.000000 Minimization converged after 270 steps. Maximum force component: 1.946182780009726e-09 eV/Angstrom Maximum stress component: 5.020105587933339e-10 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 2.93568258e-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 2.64455124e-13 6.25000000e-01] [7.50000000e-01 1.00000000e+00 1.25000000e-01] [1.00000000e+00 7.50000000e-01 8.75000000e-01] [2.68451927e-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([[2.464191513903243, -1.0580589331671634e-35, -3.5615446957251326e-34], [-3.650513185894057e-36, 2.4641915139032187, 9.704420809181589e-17], [1.856507721496467e-34, 2.5668105829659186e-16, 3.4848930592425518]]) forces = [[-1.68751574e-10 -1.68751574e-10 -6.62374187e-27] [ 1.68751574e-10 1.68751574e-10 6.73370570e-27] [ 1.68751574e-10 -1.68751574e-10 -6.62374187e-27] [-1.68751574e-10 1.68751574e-10 6.62786551e-27] [ 9.76446876e-10 -8.28343844e-10 -1.94618278e-09] [-9.76446876e-10 8.28343844e-10 -1.94618278e-09] [ 8.28343844e-10 9.76446876e-10 -1.94618278e-09] [-8.28343844e-10 -9.76446876e-10 -1.94618278e-09] [-9.76446876e-10 -8.28343844e-10 1.94618278e-09] [ 9.76446876e-10 8.28343844e-10 1.94618278e-09] [-8.28343844e-10 9.76446876e-10 1.94618278e-09] [ 8.28343844e-10 -9.76446876e-10 1.94618278e-09]] stress = [-2.83239460e-10 -2.83239460e-10 -5.02010559e-10 1.11116888e-25 7.34897056e-31 -1.49181302e-46] energy per atom = -46.15226612277149 =============================================== 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.