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 13:48:01 151.187066 380.9506 BFGS: 1 13:48:01 37.703155 186.8294 BFGS: 2 13:48:01 1.415915 121.8602 BFGS: 3 13:48:02 -19.292946 82.5358 BFGS: 4 13:48:02 -31.598154 57.3630 BFGS: 5 13:48:02 -38.885974 41.1163 BFGS: 6 13:48:02 -44.404708 27.3930 BFGS: 7 13:48:02 -48.327904 15.7818 BFGS: 8 13:48:02 -50.603714 6.4713 BFGS: 9 13:48:02 -51.343219 1.2763 BFGS: 10 13:48:02 -51.409361 1.3958 BFGS: 11 13:48:02 -51.584172 1.6247 BFGS: 12 13:48:02 -51.744380 1.9766 BFGS: 13 13:48:02 -51.979889 1.7706 BFGS: 14 13:48:02 -52.208659 1.6349 BFGS: 15 13:48:02 -52.438103 1.6302 BFGS: 16 13:48:02 -52.677387 1.6709 BFGS: 17 13:48:02 -52.929100 1.7268 BFGS: 18 13:48:02 -53.194748 1.7903 BFGS: 19 13:48:02 -53.475777 1.8598 BFGS: 20 13:48:02 -53.773784 1.9354 BFGS: 21 13:48:02 -54.090599 2.0177 BFGS: 22 13:48:02 -54.428340 2.1073 BFGS: 23 13:48:02 -54.789475 2.2052 BFGS: 24 13:48:02 -55.176885 2.3125 BFGS: 25 13:48:02 -55.593950 2.4303 BFGS: 26 13:48:02 -56.044644 2.5600 BFGS: 27 13:48:02 -56.535597 2.7106 BFGS: 28 13:48:02 -57.071582 2.8714 BFGS: 29 13:48:02 -57.658356 3.0493 BFGS: 30 13:48:02 -58.303680 3.2474 BFGS: 31 13:48:02 -59.018025 3.4772 BFGS: 32 13:48:02 -59.811770 3.7338 BFGS: 33 13:48:02 -60.694133 4.0210 BFGS: 34 13:48:02 -61.677043 4.3326 BFGS: 35 13:48:02 -62.772595 4.6793 BFGS: 36 13:48:02 -63.997742 5.0656 BFGS: 37 13:48:02 -65.373639 5.5235 BFGS: 38 13:48:02 -66.918000 5.9956 BFGS: 39 13:48:02 -68.658993 6.5192 BFGS: 40 13:48:02 -70.624845 7.0940 BFGS: 41 13:48:02 -72.848110 7.7202 BFGS: 42 13:48:02 -75.367609 8.3869 BFGS: 43 13:48:02 -78.214105 9.0867 BFGS: 44 13:48:02 -81.384435 9.7724 BFGS: 45 13:48:02 -84.857756 10.4034 BFGS: 46 13:48:02 -88.547532 10.9060 BFGS: 47 13:48:02 -92.250450 11.1830 BFGS: 48 13:48:02 -95.779543 11.1426 BFGS: 49 13:48:02 -98.817465 10.6588 BFGS: 50 13:48:02 -100.858329 9.7860 BFGS: 51 13:48:02 -102.187475 8.9210 BFGS: 52 13:48:02 -103.370944 8.6247 BFGS: 53 13:48:02 -104.568691 8.9866 BFGS: 54 13:48:02 -105.756891 8.8386 BFGS: 55 13:48:02 -106.888259 8.2733 BFGS: 56 13:48:02 -107.924367 7.4024 BFGS: 57 13:48:03 -108.845741 6.3738 BFGS: 58 13:48:03 -109.644450 5.3300 BFGS: 59 13:48:03 -110.325919 4.6338 BFGS: 60 13:48:03 -110.897719 3.8800 BFGS: 61 13:48:03 -111.373899 3.0833 BFGS: 62 13:48:03 -111.771993 2.2619 BFGS: 63 13:48:03 -112.113088 1.8432 BFGS: 64 13:48:03 -112.420302 2.8000 BFGS: 65 13:48:03 -112.714751 3.9367 BFGS: 66 13:48:03 -113.013449 5.0493 BFGS: 67 13:48:03 -113.326820 6.1590 BFGS: 68 13:48:03 -113.612106 7.3997 BFGS: 69 13:48:03 -114.460705 4.2939 BFGS: 70 13:48:03 -115.201474 3.3652 BFGS: 71 13:48:03 -115.896384 2.4973 BFGS: 72 13:48:03 -116.467185 3.8826 BFGS: 73 13:48:03 -117.247505 4.5852 BFGS: 74 13:48:03 -118.074907 4.5836 BFGS: 75 13:48:03 -118.982629 4.8100 BFGS: 76 13:48:03 -119.920516 4.9672 BFGS: 77 13:48:03 -120.917525 5.1863 BFGS: 78 13:48:03 -121.959113 5.4095 BFGS: 79 13:48:03 -123.054154 5.6477 BFGS: 80 13:48:03 -124.203343 5.9094 BFGS: 81 13:48:03 -125.416539 6.2176 BFGS: 82 13:48:03 -126.683706 6.5029 BFGS: 83 13:48:03 -128.023907 6.8539 BFGS: 84 13:48:03 -129.418057 7.1820 BFGS: 85 13:48:03 -130.886957 7.5682 BFGS: 86 13:48:03 -132.419397 7.9427 BFGS: 87 13:48:03 -134.026117 8.3656 BFGS: 88 13:48:03 -135.700881 8.7854 BFGS: 89 13:48:03 -137.464219 9.2707 BFGS: 90 13:48:03 -139.299984 9.7449 BFGS: 91 13:48:04 -141.229941 10.2681 BFGS: 92 13:48:04 -143.237698 10.8064 BFGS: 93 13:48:04 -145.344178 11.3856 BFGS: 94 13:48:04 -147.536986 11.9772 BFGS: 95 13:48:04 -149.831865 12.6112 BFGS: 96 13:48:04 -152.227617 13.2912 BFGS: 97 13:48:04 -154.728635 13.9945 BFGS: 98 13:48:04 -157.347981 14.7411 BFGS: 99 13:48:04 -160.084758 15.5285 BFGS: 100 13:48:04 -162.947301 16.3451 BFGS: 101 13:48:04 -165.934690 17.1992 BFGS: 102 13:48:04 -169.055993 18.1065 BFGS: 103 13:48:04 -172.319781 19.0474 BFGS: 104 13:48:04 -175.733468 20.0970 BFGS: 105 13:48:04 -179.300799 21.1433 BFGS: 106 13:48:04 -183.032312 22.2336 BFGS: 107 13:48:04 -186.943920 23.4146 BFGS: 108 13:48:04 -191.028300 24.6114 BFGS: 109 13:48:04 -195.298715 25.8426 BFGS: 110 13:48:04 -199.763914 27.1437 BFGS: 111 13:48:04 -204.429725 28.4946 BFGS: 112 13:48:04 -209.305624 29.8968 BFGS: 113 13:48:04 -214.407535 31.3635 BFGS: 114 13:48:05 -219.742571 32.8691 BFGS: 115 13:48:05 -225.310103 34.4179 BFGS: 116 13:48:05 -231.127537 36.0073 BFGS: 117 13:48:05 -237.204426 37.6770 BFGS: 118 13:48:05 -243.550623 39.3403 BFGS: 119 13:48:05 -250.173704 41.0473 BFGS: 120 13:48:05 -257.060650 42.7393 BFGS: 121 13:48:05 -264.227168 44.4176 BFGS: 122 13:48:05 -271.685243 46.0630 BFGS: 123 13:48:05 -279.421237 47.6409 BFGS: 124 13:48:05 -287.434026 49.1470 BFGS: 125 13:48:05 -295.730313 50.4773 BFGS: 126 13:48:05 -304.306108 51.6436 BFGS: 127 13:48:05 -313.199058 52.5674 BFGS: 128 13:48:05 -322.465176 53.3021 BFGS: 129 13:48:05 -332.181164 53.6871 BFGS: 130 13:48:05 -341.380460 53.7762 BFGS: 131 13:48:06 -350.022743 53.6577 BFGS: 132 13:48:06 -359.115656 53.1785 BFGS: 133 13:48:06 -367.381207 51.4767 BFGS: 134 13:48:06 -376.722040 48.8984 BFGS: 135 13:48:06 -384.998545 47.6046 BFGS: 136 13:48:06 -393.032801 47.6414 BFGS: 137 13:48:06 -400.587866 47.2157 BFGS: 138 13:48:06 -408.007135 46.2639 BFGS: 139 13:48:06 -415.180798 44.7523 BFGS: 140 13:48:06 -422.220527 42.5755 BFGS: 141 13:48:06 -428.969367 39.6916 BFGS: 142 13:48:06 -435.598330 36.3212 BFGS: 143 13:48:06 -441.525836 31.8308 BFGS: 144 13:48:07 -447.784750 27.8157 BFGS: 145 13:48:07 -452.314727 20.8598 BFGS: 146 13:48:07 -457.161908 15.7909 BFGS: 147 13:48:07 -460.772167 15.1489 BFGS: 148 13:48:07 -463.549526 17.0394 BFGS: 149 13:48:07 -464.787701 17.5905 BFGS: 150 13:48:07 -465.589126 14.7611 BFGS: 151 13:48:07 -466.470505 7.0624 BFGS: 152 13:48:07 -466.729861 6.9932 BFGS: 153 13:48:07 -466.907003 7.6524 BFGS: 154 13:48:07 -467.091750 8.1796 BFGS: 155 13:48:07 -467.707206 9.5467 BFGS: 156 13:48:08 -468.908226 13.9322 BFGS: 157 13:48:08 -470.665775 21.3076 BFGS: 158 13:48:08 -472.798509 29.1079 BFGS: 159 13:48:08 -475.150258 37.2564 BFGS: 160 13:48:08 -477.614822 45.8819 BFGS: 161 13:48:08 -480.174663 54.5338 BFGS: 162 13:48:08 -482.791825 62.9512 BFGS: 163 13:48:08 -485.441751 70.8979 BFGS: 164 13:48:08 -488.099851 78.0813 BFGS: 165 13:48:08 -490.740142 84.1087 BFGS: 166 13:48:09 -493.311794 89.1255 BFGS: 167 13:48:09 -495.828538 92.6956 BFGS: 168 13:48:09 -498.309064 94.4801 BFGS: 169 13:48:09 -500.833417 94.1892 BFGS: 170 13:48:09 -503.711946 90.8314 BFGS: 171 13:48:09 -507.570046 82.3983 BFGS: 172 13:48:09 -513.399448 67.8757 BFGS: 173 13:48:09 -521.208071 52.1907 BFGS: 174 13:48:09 -527.418083 42.7242 BFGS: 175 13:48:09 -531.821403 34.9273 BFGS: 176 13:48:09 -535.352513 28.9393 BFGS: 177 13:48:10 -538.190478 23.6348 BFGS: 178 13:48:10 -540.830925 19.0763 BFGS: 179 13:48:10 -543.288568 14.7579 BFGS: 180 13:48:10 -545.656357 14.1076 BFGS: 181 13:48:10 -547.913966 13.6097 BFGS: 182 13:48:10 -550.063809 12.2733 BFGS: 183 13:48:10 -551.980550 9.4480 BFGS: 184 13:48:10 -553.038552 6.2373 BFGS: 185 13:48:10 -553.534556 4.9526 BFGS: 186 13:48:10 -553.813200 0.9455 BFGS: 187 13:48:11 -553.823009 0.3674 BFGS: 188 13:48:11 -553.824994 0.3747 BFGS: 189 13:48:11 -553.825998 0.3233 BFGS: 190 13:48:11 -553.827024 0.1351 BFGS: 191 13:48:11 -553.827181 0.0329 BFGS: 192 13:48:11 -553.827193 0.0029 BFGS: 193 13:48:11 -553.827193 0.0004 BFGS: 194 13:48:11 -553.827193 0.0000 BFGS: 195 13:48:11 -553.827193 0.0000 BFGS: 196 13:48:11 -553.827193 0.0000 BFGS: 197 13:48:12 -553.827193 0.0000 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 13:48:12 153.145492 383.2064 BFGS: 1 13:48:12 38.981775 187.9600 BFGS: 2 13:48:12 3.180662 123.9462 BFGS: 3 13:48:13 -17.135366 85.5319 BFGS: 4 13:48:13 -30.648304 58.0303 BFGS: 5 13:48:13 -40.073035 36.6858 BFGS: 6 13:48:13 -44.726152 24.5675 BFGS: 7 13:48:13 -47.853459 14.8367 BFGS: 8 13:48:13 -49.765769 6.7439 BFGS: 9 13:48:13 -50.492674 1.0280 BFGS: 10 13:48:13 -50.546083 1.1437 BFGS: 11 13:48:13 -50.671955 1.5658 BFGS: 12 13:48:13 -50.797775 1.8437 BFGS: 13 13:48:13 -50.928877 2.0774 BFGS: 14 13:48:13 -51.059560 2.4442 BFGS: 15 13:48:13 -51.197659 2.7768 BFGS: 16 13:48:13 -51.347835 3.0718 BFGS: 17 13:48:13 -51.509331 3.3215 BFGS: 18 13:48:13 -51.678923 3.5227 BFGS: 19 13:48:13 -51.858686 3.6886 BFGS: 20 13:48:13 -52.048575 3.8151 BFGS: 21 13:48:13 -52.249120 3.9131 BFGS: 22 13:48:13 -52.460849 3.9873 BFGS: 23 13:48:13 -52.684279 4.0416 BFGS: 24 13:48:13 -52.919959 4.0793 BFGS: 25 13:48:13 -53.168509 4.1029 BFGS: 26 13:48:13 -53.430641 4.1146 BFGS: 27 13:48:13 -53.707184 4.1162 BFGS: 28 13:48:13 -53.999099 4.1566 BFGS: 29 13:48:13 -54.307507 4.2456 BFGS: 30 13:48:13 -54.633707 4.3354 BFGS: 31 13:48:13 -54.979215 4.4266 BFGS: 32 13:48:13 -55.346507 4.5251 BFGS: 33 13:48:13 -55.736957 4.6218 BFGS: 34 13:48:13 -56.152847 4.7228 BFGS: 35 13:48:13 -56.597928 4.8363 BFGS: 36 13:48:13 -57.076441 4.9505 BFGS: 37 13:48:13 -57.590681 5.0726 BFGS: 38 13:48:13 -58.146277 5.2264 BFGS: 39 13:48:13 -58.748725 5.3758 BFGS: 40 13:48:13 -59.404239 5.5305 BFGS: 41 13:48:13 -60.119640 5.6998 BFGS: 42 13:48:13 -60.904203 5.8922 BFGS: 43 13:48:13 -61.770632 6.0980 BFGS: 44 13:48:13 -62.729087 6.3252 BFGS: 45 13:48:13 -63.794459 6.5764 BFGS: 46 13:48:13 -64.984157 6.8546 BFGS: 47 13:48:13 -66.318991 7.1735 BFGS: 48 13:48:13 -67.818039 7.5209 BFGS: 49 13:48:13 -69.508931 7.9127 BFGS: 50 13:48:13 -71.421529 8.3200 BFGS: 51 13:48:13 -73.589269 8.7629 BFGS: 52 13:48:13 -76.043080 9.2378 BFGS: 53 13:48:13 -78.757457 9.7437 BFGS: 54 13:48:13 -81.734568 10.2382 BFGS: 55 13:48:13 -84.951998 10.7123 BFGS: 56 13:48:13 -88.367307 11.3079 BFGS: 57 13:48:13 -91.916325 11.7253 BFGS: 58 13:48:13 -95.466234 11.8416 BFGS: 59 13:48:14 -98.857013 11.6062 BFGS: 60 13:48:14 -101.539275 11.3675 BFGS: 61 13:48:14 -103.434265 11.0192 BFGS: 62 13:48:14 -104.806383 10.6806 BFGS: 63 13:48:14 -105.906950 10.4026 BFGS: 64 13:48:14 -106.876252 10.1547 BFGS: 65 13:48:14 -107.781589 9.9326 BFGS: 66 13:48:14 -108.653684 9.7280 BFGS: 67 13:48:14 -109.507084 9.5276 BFGS: 68 13:48:14 -110.348164 9.3355 BFGS: 69 13:48:14 -111.181776 9.1365 BFGS: 70 13:48:14 -112.008683 8.9323 BFGS: 71 13:48:14 -112.830126 8.7201 BFGS: 72 13:48:14 -113.647326 8.5108 BFGS: 73 13:48:14 -114.459886 8.2764 BFGS: 74 13:48:14 -115.268901 8.0391 BFGS: 75 13:48:14 -116.075150 7.7755 BFGS: 76 13:48:14 -116.879748 7.7511 BFGS: 77 13:48:14 -117.682847 7.8595 BFGS: 78 13:48:14 -118.483869 7.9596 BFGS: 79 13:48:14 -119.284220 8.0571 BFGS: 80 13:48:14 -120.082553 8.1548 BFGS: 81 13:48:14 -120.881077 8.2560 BFGS: 82 13:48:14 -121.679041 8.3640 BFGS: 83 13:48:14 -122.479912 8.5025 BFGS: 84 13:48:14 -123.280587 8.6243 BFGS: 85 13:48:14 -124.081438 8.7370 BFGS: 86 13:48:14 -124.882737 8.8650 BFGS: 87 13:48:14 -125.684165 9.0083 BFGS: 88 13:48:14 -126.487110 9.1710 BFGS: 89 13:48:14 -127.292640 9.3421 BFGS: 90 13:48:14 -128.100542 9.5296 BFGS: 91 13:48:14 -128.909561 9.7284 BFGS: 92 13:48:14 -129.718739 9.9348 BFGS: 93 13:48:14 -130.527624 10.1481 BFGS: 94 13:48:14 -131.337162 10.3713 BFGS: 95 13:48:15 -132.145109 10.6138 BFGS: 96 13:48:15 -132.951875 10.8660 BFGS: 97 13:48:15 -133.758119 11.1353 BFGS: 98 13:48:15 -134.562718 11.5809 BFGS: 99 13:48:15 -135.380753 11.0504 BFGS: 100 13:48:15 -136.244575 11.1129 BFGS: 101 13:48:15 -137.119796 10.7463 BFGS: 102 13:48:15 -137.908212 10.4658 BFGS: 103 13:48:15 -138.633292 11.3382 BFGS: 104 13:48:15 -139.256535 12.2044 BFGS: 105 13:48:15 -139.870215 13.2402 BFGS: 106 13:48:15 -140.559096 14.5457 BFGS: 107 13:48:15 -141.247905 15.8851 BFGS: 108 13:48:15 -141.953469 17.2638 BFGS: 109 13:48:15 -142.658260 18.7000 BFGS: 110 13:48:15 -143.383249 20.2802 BFGS: 111 13:48:15 -144.227395 22.1465 BFGS: 112 13:48:15 -145.000908 24.0030 BFGS: 113 13:48:15 -145.896280 26.2017 BFGS: 114 13:48:15 -146.854645 28.5817 BFGS: 115 13:48:15 -147.647585 30.0785 BFGS: 116 13:48:15 -148.450270 32.4282 BFGS: 117 13:48:15 -149.310884 35.0580 BFGS: 118 13:48:15 -150.262479 37.8235 BFGS: 119 13:48:15 -151.205316 39.9390 BFGS: 120 13:48:15 -152.177947 42.9668 BFGS: 121 13:48:16 -153.358013 44.1372 BFGS: 122 13:48:16 -154.854217 45.4098 BFGS: 123 13:48:16 -156.920080 45.8188 BFGS: 124 13:48:16 -160.032193 45.8511 BFGS: 125 13:48:16 -163.715376 45.5235 BFGS: 126 13:48:16 -167.136621 44.3204 BFGS: 127 13:48:16 -170.242585 42.5807 BFGS: 128 13:48:16 -172.743494 40.4730 BFGS: 129 13:48:16 -174.193798 38.1227 BFGS: 130 13:48:16 -176.830054 35.9434 BFGS: 131 13:48:16 -178.611184 33.6752 BFGS: 132 13:48:16 -181.409386 31.4288 BFGS: 133 13:48:16 -184.481281 29.1125 BFGS: 134 13:48:16 -187.804940 26.7047 BFGS: 135 13:48:16 -191.371646 24.1707 BFGS: 136 13:48:16 -195.172771 21.4492 BFGS: 137 13:48:16 -199.205046 18.4296 BFGS: 138 13:48:16 -203.450547 14.9115 BFGS: 139 13:48:16 -207.861726 11.7808 BFGS: 140 13:48:16 -212.329788 15.4030 BFGS: 141 13:48:16 -215.520616 18.2972 BFGS: 142 13:48:16 -218.055763 21.2747 BFGS: 143 13:48:16 -220.934499 27.9974 BFGS: 144 13:48:17 -224.170651 33.7044 BFGS: 145 13:48:17 -227.580296 39.2904 BFGS: 146 13:48:17 -230.922660 45.5246 BFGS: 147 13:48:17 -233.988232 53.0498 BFGS: 148 13:48:17 -237.575960 59.1274 BFGS: 149 13:48:17 -244.288055 37.2542 BFGS: 150 13:48:17 -251.967505 33.6553 BFGS: 151 13:48:17 -262.211155 33.5868 BFGS: 152 13:48:17 -268.826270 34.6454 BFGS: 153 13:48:17 -275.756976 35.7239 BFGS: 154 13:48:17 -282.748401 36.4005 BFGS: 155 13:48:17 -289.732035 36.4706 BFGS: 156 13:48:17 -296.613551 35.8979 BFGS: 157 13:48:17 -303.318645 34.4981 BFGS: 158 13:48:17 -309.671600 32.0769 BFGS: 159 13:48:17 -315.453181 28.3519 BFGS: 160 13:48:17 -320.394382 22.9618 BFGS: 161 13:48:17 -324.243645 19.5301 BFGS: 162 13:48:18 -326.977204 21.3170 BFGS: 163 13:48:18 -329.465079 24.7964 BFGS: 164 13:48:18 -333.883680 29.4564 BFGS: 165 13:48:18 -338.605729 32.5453 BFGS: 166 13:48:18 -343.277597 34.4266 BFGS: 167 13:48:18 -347.798185 35.4269 BFGS: 168 13:48:18 -352.052687 35.7758 BFGS: 169 13:48:18 -356.037654 35.6335 BFGS: 170 13:48:18 -359.752876 35.1467 BFGS: 171 13:48:18 -363.216014 38.5803 BFGS: 172 13:48:18 -366.487544 41.9229 BFGS: 173 13:48:18 -369.592282 44.9494 BFGS: 174 13:48:18 -372.569314 47.6535 BFGS: 175 13:48:19 -375.443006 50.0820 BFGS: 176 13:48:19 -378.230120 52.3722 BFGS: 177 13:48:19 -380.964835 54.4563 BFGS: 178 13:48:19 -383.652917 56.4416 BFGS: 179 13:48:19 -386.319278 58.2896 BFGS: 180 13:48:19 -388.968099 60.0816 BFGS: 181 13:48:19 -391.610066 61.8737 BFGS: 182 13:48:19 -394.265562 63.5922 BFGS: 183 13:48:19 -396.981520 65.0947 BFGS: 184 13:48:19 -399.764353 66.2850 BFGS: 185 13:48:19 -402.629274 67.2626 BFGS: 186 13:48:19 -405.600611 67.9081 BFGS: 187 13:48:19 -408.686797 68.2068 BFGS: 188 13:48:20 -411.896714 68.2215 BFGS: 189 13:48:20 -415.248534 67.8448 BFGS: 190 13:48:20 -418.742521 67.1571 BFGS: 191 13:48:20 -422.381811 66.1470 BFGS: 192 13:48:20 -426.170891 64.8580 BFGS: 193 13:48:20 -430.114381 63.3029 BFGS: 194 13:48:20 -434.210027 61.4710 BFGS: 195 13:48:20 -438.450988 59.4809 BFGS: 196 13:48:20 -442.840529 57.2551 BFGS: 197 13:48:20 -447.364282 54.8669 BFGS: 198 13:48:20 -452.013475 52.3572 BFGS: 199 13:48:20 -456.768745 51.8516 BFGS: 200 13:48:21 -461.604027 54.3630 BFGS: 201 13:48:21 -466.494300 56.8549 BFGS: 202 13:48:21 -471.402267 59.1922 BFGS: 203 13:48:21 -476.285156 61.3433 BFGS: 204 13:48:21 -481.103759 63.2511 BFGS: 205 13:48:21 -485.788665 64.8984 BFGS: 206 13:48:21 -490.250518 66.2199 BFGS: 207 13:48:21 -494.396933 67.1522 BFGS: 208 13:48:21 -498.141973 67.5711 BFGS: 209 13:48:21 -501.439248 67.6356 BFGS: 210 13:48:21 -504.247391 67.0430 BFGS: 211 13:48:21 -506.582670 65.8836 BFGS: 212 13:48:22 -508.486401 64.2344 BFGS: 213 13:48:22 -510.013698 62.1513 BFGS: 214 13:48:22 -511.266590 59.8106 BFGS: 215 13:48:22 -512.368215 57.3657 BFGS: 216 13:48:22 -513.470280 55.1253 BFGS: 217 13:48:22 -514.698028 52.9335 BFGS: 218 13:48:22 -516.126080 50.8203 BFGS: 219 13:48:22 -517.758760 48.5818 BFGS: 220 13:48:22 -519.584537 46.1969 BFGS: 221 13:48:22 -521.571773 43.5395 BFGS: 222 13:48:22 -523.683349 40.4083 BFGS: 223 13:48:22 -525.893023 36.6907 BFGS: 224 13:48:23 -528.148014 32.2150 BFGS: 225 13:48:23 -530.356268 26.7105 BFGS: 226 13:48:23 -532.303814 24.5468 BFGS: 227 13:48:23 -533.045075 23.0309 BFGS: 228 13:48:23 -533.369602 23.1197 BFGS: 229 13:48:23 -533.678029 24.2184 BFGS: 230 13:48:23 -533.742498 24.5764 BFGS: 231 13:48:23 -533.847852 25.3030 BFGS: 232 13:48:23 -533.903782 25.4155 BFGS: 233 13:48:23 -534.151720 25.4320 BFGS: 234 13:48:23 -534.620255 25.0458 BFGS: 235 13:48:24 -535.928215 23.5845 BFGS: 236 13:48:24 -538.909353 25.0360 BFGS: 237 13:48:24 -542.692244 24.6617 BFGS: 238 13:48:24 -546.700171 18.0357 BFGS: 239 13:48:24 -548.946017 12.0467 BFGS: 240 13:48:24 -549.273349 7.8976 BFGS: 241 13:48:24 -549.287552 7.1348 BFGS: 242 13:48:24 -549.288778 7.3122 BFGS: 243 13:48:24 -549.289188 7.3357 BFGS: 244 13:48:24 -549.289349 7.3412 BFGS: 245 13:48:24 -549.289406 7.3458 BFGS: 246 13:48:24 -549.289416 7.3462 BFGS: 247 13:48:25 -549.289518 7.3493 BFGS: 248 13:48:25 -549.289669 7.3520 BFGS: 249 13:48:25 -549.290184 7.3573 BFGS: 250 13:48:25 -549.291414 7.3643 BFGS: 251 13:48:25 -549.294754 7.3742 BFGS: 252 13:48:25 -549.303370 7.3845 BFGS: 253 13:48:25 -549.325982 7.3872 BFGS: 254 13:48:25 -549.384550 7.3537 BFGS: 255 13:48:25 -549.534285 7.1995 BFGS: 256 13:48:25 -549.901116 7.0124 BFGS: 257 13:48:25 -550.707300 8.6757 BFGS: 258 13:48:26 -551.951770 8.9611 BFGS: 259 13:48:26 -553.034338 6.3165 BFGS: 260 13:48:26 -553.573175 3.8069 BFGS: 261 13:48:26 -553.780976 1.8598 BFGS: 262 13:48:26 -553.826038 0.2573 BFGS: 263 13:48:26 -553.827114 0.0488 BFGS: 264 13:48:26 -553.827193 0.0043 BFGS: 265 13:48:26 -553.827193 0.0011 BFGS: 266 13:48:26 -553.827193 0.0001 BFGS: 267 13:48:26 -553.827193 0.0000 BFGS: 268 13:48:26 -553.827193 0.0000 BFGS: 269 13:48:27 -553.827193 0.0000 BFGS: 270 13:48:27 -553.827193 0.0000 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.