element(s): ['Cr', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4959', '1.1810538', '1.0812296', '0.83504491', '0.77604635', '0.86420215', '0.58791625'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0. 0.83504491 0.25 ] [0.77604635 0.86420215 0.58791625]] spacegroup = 60 cell = [[4.4959, 0, 0], [0, 5.3099, 0], [0, 0, 4.8611]] ========================================= Step Time Energy fmax BFGS: 0 14:29:49 -79.677638 47.951901 BFGS: 1 14:29:49 -93.106656 14.624716 BFGS: 2 14:29:49 -95.598480 9.090154 BFGS: 3 14:29:50 -97.154408 7.224021 BFGS: 4 14:29:50 -98.456586 5.560777 BFGS: 5 14:29:50 -99.703335 3.896544 BFGS: 6 14:29:50 -100.970873 3.137127 BFGS: 7 14:29:51 -102.179840 2.781519 BFGS: 8 14:29:51 -103.188865 2.609584 BFGS: 9 14:29:51 -104.071280 2.545972 BFGS: 10 14:29:51 -104.877818 3.781584 BFGS: 11 14:29:51 -105.650244 4.921514 BFGS: 12 14:29:51 -106.426018 5.971318 BFGS: 13 14:29:51 -107.232421 6.965186 BFGS: 14 14:29:51 -108.082708 7.887279 BFGS: 15 14:29:51 -109.205520 8.711827 BFGS: 16 14:29:51 -110.780612 9.462165 BFGS: 17 14:29:52 -112.894009 10.178948 BFGS: 18 14:29:52 -115.267370 10.870601 BFGS: 19 14:29:52 -117.897280 11.877460 BFGS: 20 14:29:52 -120.870944 12.988060 BFGS: 21 14:29:52 -124.270046 14.193046 BFGS: 22 14:29:52 -128.112266 15.289327 BFGS: 23 14:29:53 -132.176791 15.770543 BFGS: 24 14:29:53 -135.525245 14.822307 BFGS: 25 14:29:53 -137.801858 13.804540 BFGS: 26 14:29:54 -139.872871 14.001228 BFGS: 27 14:29:54 -141.991746 14.131044 BFGS: 28 14:29:54 -144.079067 14.178150 BFGS: 29 14:29:55 -146.115618 14.121994 BFGS: 30 14:29:55 -148.066164 13.957485 BFGS: 31 14:29:55 -149.913603 13.700708 BFGS: 32 14:29:56 -151.641856 13.377801 BFGS: 33 14:29:56 -153.224685 13.027444 BFGS: 34 14:29:56 -154.711520 12.675854 BFGS: 35 14:29:56 -156.134315 12.309039 BFGS: 36 14:29:56 -157.519128 11.934797 BFGS: 37 14:29:57 -158.877617 11.542700 BFGS: 38 14:29:57 -160.141357 11.128778 BFGS: 39 14:29:57 -161.310472 10.701344 BFGS: 40 14:29:57 -162.385259 10.270035 BFGS: 41 14:29:58 -163.372028 9.816995 BFGS: 42 14:29:58 -164.278282 9.355550 BFGS: 43 14:29:58 -165.114401 8.900540 BFGS: 44 14:29:59 -165.889341 8.433120 BFGS: 45 14:29:59 -166.612830 7.975276 BFGS: 46 14:29:59 -167.292445 7.510000 BFGS: 47 14:30:00 -167.936079 7.048975 BFGS: 48 14:30:00 -168.549152 6.609024 BFGS: 49 14:30:00 -169.133882 6.151985 BFGS: 50 14:30:01 -169.693750 5.697570 BFGS: 51 14:30:01 -170.229189 5.264795 BFGS: 52 14:30:01 -170.738896 4.816544 BFGS: 53 14:30:01 -171.222112 4.355260 BFGS: 54 14:30:02 -171.676692 3.894262 BFGS: 55 14:30:02 -172.100271 3.605197 BFGS: 56 14:30:02 -172.489386 3.286908 BFGS: 57 14:30:02 -172.840877 2.907271 BFGS: 58 14:30:03 -173.150249 2.779579 BFGS: 59 14:30:03 -173.416845 2.870011 BFGS: 60 14:30:03 -173.639346 2.896774 BFGS: 61 14:30:04 -173.819734 2.848007 BFGS: 62 14:30:04 -173.961006 2.723188 BFGS: 63 14:30:04 -174.071173 2.506742 BFGS: 64 14:30:04 -174.161230 2.194483 BFGS: 65 14:30:04 -174.242989 2.046165 BFGS: 66 14:30:05 -174.325910 2.259342 BFGS: 67 14:30:05 -174.414166 2.410950 BFGS: 68 14:30:05 -174.507242 2.534586 BFGS: 69 14:30:05 -174.603692 2.653251 BFGS: 70 14:30:05 -174.703315 2.830747 BFGS: 71 14:30:05 -174.804146 3.020259 BFGS: 72 14:30:05 -174.910611 3.205110 BFGS: 73 14:30:06 -175.025647 3.382692 BFGS: 74 14:30:06 -175.151847 3.549863 BFGS: 75 14:30:06 -175.292626 3.714675 BFGS: 76 14:30:07 -175.449517 3.874290 BFGS: 77 14:30:07 -175.626003 4.036450 BFGS: 78 14:30:07 -175.824833 4.195523 BFGS: 79 14:30:08 -176.048420 4.344353 BFGS: 80 14:30:08 -176.298564 4.489021 BFGS: 81 14:30:08 -176.576710 4.654454 BFGS: 82 14:30:09 -176.884772 4.900581 BFGS: 83 14:30:09 -177.224725 5.117280 BFGS: 84 14:30:09 -177.597831 5.308578 BFGS: 85 14:30:10 -178.005868 5.689789 BFGS: 86 14:30:10 -178.449646 6.112963 BFGS: 87 14:30:10 -178.930711 6.567364 BFGS: 88 14:30:10 -179.449202 7.001313 BFGS: 89 14:30:11 -180.005532 7.445674 BFGS: 90 14:30:11 -180.600879 7.910777 BFGS: 91 14:30:11 -181.236005 8.410856 BFGS: 92 14:30:12 -181.911367 8.887718 BFGS: 93 14:30:12 -182.627381 9.371025 BFGS: 94 14:30:12 -183.384948 9.879880 BFGS: 95 14:30:13 -184.184535 10.399753 BFGS: 96 14:30:13 -185.026614 10.919838 BFGS: 97 14:30:13 -185.911653 11.437140 BFGS: 98 14:30:13 -186.841235 11.964423 BFGS: 99 14:30:13 -187.813737 12.509762 BFGS: 100 14:30:14 -188.828906 13.052004 BFGS: 101 14:30:14 -189.887170 13.586685 BFGS: 102 14:30:14 -190.989398 14.113621 BFGS: 103 14:30:14 -192.133779 14.638368 BFGS: 104 14:30:14 -193.319229 15.147498 BFGS: 105 14:30:14 -194.544307 15.641166 BFGS: 106 14:30:14 -195.807877 16.135937 BFGS: 107 14:30:14 -197.107728 16.583417 BFGS: 108 14:30:14 -198.440944 17.007422 BFGS: 109 14:30:14 -199.804453 17.400279 BFGS: 110 14:30:14 -201.194190 17.746101 BFGS: 111 14:30:14 -202.604406 18.023283 BFGS: 112 14:30:14 -204.032997 18.267975 BFGS: 113 14:30:14 -205.473640 18.457443 BFGS: 114 14:30:14 -206.920342 18.540658 BFGS: 115 14:30:14 -208.369822 18.565783 BFGS: 116 14:30:15 -209.815587 18.515377 BFGS: 117 14:30:15 -211.256587 18.384315 BFGS: 118 14:30:15 -212.688621 18.181766 BFGS: 119 14:30:15 -214.108488 17.891030 BFGS: 120 14:30:15 -215.514662 17.531222 BFGS: 121 14:30:15 -216.905093 17.132729 BFGS: 122 14:30:15 -218.277506 16.642977 BFGS: 123 14:30:15 -219.632365 16.091539 BFGS: 124 14:30:15 -220.969379 15.484094 BFGS: 125 14:30:15 -222.288534 14.865199 BFGS: 126 14:30:15 -223.589133 14.172302 BFGS: 127 14:30:15 -224.873356 13.476185 BFGS: 128 14:30:15 -226.139187 12.724859 BFGS: 129 14:30:15 -227.389119 11.957444 BFGS: 130 14:30:15 -228.622669 11.178323 BFGS: 131 14:30:15 -229.840640 10.426613 BFGS: 132 14:30:15 -231.040032 9.643602 BFGS: 133 14:30:16 -232.222378 9.171606 BFGS: 134 14:30:16 -233.388985 9.308248 BFGS: 135 14:30:16 -234.536969 9.426550 BFGS: 136 14:30:16 -235.667696 9.507852 BFGS: 137 14:30:17 -236.781459 9.563789 BFGS: 138 14:30:17 -237.878478 9.623235 BFGS: 139 14:30:17 -238.960637 9.665767 BFGS: 140 14:30:17 -239.982336 9.673504 BFGS: 141 14:30:18 -240.946576 9.642177 BFGS: 142 14:30:18 -241.859447 9.587304 BFGS: 143 14:30:18 -242.729131 9.566305 BFGS: 144 14:30:18 -243.562978 9.544257 BFGS: 145 14:30:18 -244.362998 9.515346 BFGS: 146 14:30:18 -245.134182 9.486878 BFGS: 147 14:30:18 -245.877836 9.457794 BFGS: 148 14:30:18 -246.589564 9.398482 BFGS: 149 14:30:18 -247.270157 9.315454 BFGS: 150 14:30:18 -247.920365 9.203066 BFGS: 151 14:30:18 -248.536275 9.049190 BFGS: 152 14:30:19 -249.118142 8.846915 BFGS: 153 14:30:19 -249.661861 8.585599 BFGS: 154 14:30:19 -250.166436 8.256790 BFGS: 155 14:30:19 -250.629076 7.850388 BFGS: 156 14:30:19 -251.047908 7.358477 BFGS: 157 14:30:19 -251.421805 6.774759 BFGS: 158 14:30:20 -251.750916 6.095525 BFGS: 159 14:30:20 -252.036883 5.319706 BFGS: 160 14:30:20 -252.284101 5.007461 BFGS: 161 14:30:20 -252.504033 4.477630 BFGS: 162 14:30:20 -252.718552 3.061364 BFGS: 163 14:30:20 -252.931707 2.770084 BFGS: 164 14:30:20 -253.367661 3.204222 BFGS: 165 14:30:20 -253.606790 3.306236 BFGS: 166 14:30:20 -253.809211 3.171714 BFGS: 167 14:30:20 -253.987098 2.870010 BFGS: 168 14:30:20 -254.139285 2.413390 BFGS: 169 14:30:20 -254.263835 1.968099 BFGS: 170 14:30:20 -254.358037 1.798213 BFGS: 171 14:30:20 -254.425368 1.599177 BFGS: 172 14:30:20 -254.559452 2.188229 BFGS: 173 14:30:20 -254.607669 2.294337 BFGS: 174 14:30:20 -254.642323 2.155782 BFGS: 175 14:30:21 -254.681988 1.872378 BFGS: 176 14:30:21 -254.745562 1.563827 BFGS: 177 14:30:21 -254.812205 1.825801 BFGS: 178 14:30:21 -254.885117 1.943189 BFGS: 179 14:30:21 -254.963870 1.964611 BFGS: 180 14:30:21 -255.046066 1.912405 BFGS: 181 14:30:22 -255.130774 1.772620 BFGS: 182 14:30:22 -255.215920 1.557255 BFGS: 183 14:30:22 -255.298661 1.601094 BFGS: 184 14:30:22 -255.375496 1.489679 BFGS: 185 14:30:22 -255.421771 1.129648 BFGS: 186 14:30:22 -255.459980 0.475852 BFGS: 187 14:30:22 -255.471945 0.275236 BFGS: 188 14:30:23 -255.474492 0.201929 BFGS: 189 14:30:23 -255.474881 0.085098 BFGS: 190 14:30:23 -255.474926 0.025260 BFGS: 191 14:30:23 -255.474931 0.005749 BFGS: 192 14:30:23 -255.474931 0.000939 BFGS: 193 14:30:23 -255.474931 0.000101 BFGS: 194 14:30:23 -255.474931 0.000028 BFGS: 195 14:30:23 -255.474931 0.000007 BFGS: 196 14:30:23 -255.474931 0.000001 BFGS: 197 14:30:23 -255.474931 0.000000 BFGS: 198 14:30:24 -255.474931 0.000000 Minimization converged after 198 steps. Maximum force component: 1.4586189919877377e-09 eV/Angstrom Maximum stress component: 5.294480614246086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [4.90252763e-33 1.88274995e-12 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.66666667e-01 2.77355916e-12 5.00000000e-01] [8.33333333e-01 5.00000000e-01 1.00000000e+00] [3.33333333e-01 2.77355916e-12 1.74527059e-13] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 1.00000000e+00 5.00000000e-01] [1.66666667e-01 5.00000000e-01 1.74527059e-13] [6.66666667e-01 1.00000000e+00 1.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.361831951213422, -8.785807081213259e-36, 0.0], [3.763076741407555e-35, 2.5183048511932533, 0.0], [0.0, 0.0, 5.546144434358927]]) forces = [[ 1.45511785e-44 9.73785708e-10 3.28135239e-30] [-1.45511785e-44 -9.73785708e-10 0.00000000e+00] [-1.45511785e-44 -9.73785708e-10 0.00000000e+00] [ 1.45511785e-44 9.73785708e-10 2.18756826e-30] [-1.45861899e-09 -8.11493662e-10 2.08865933e-10] [ 1.45861899e-09 8.11493662e-10 2.08865933e-10] [ 1.45861899e-09 -8.11493662e-10 -2.08865933e-10] [-1.45861899e-09 8.11493662e-10 -2.08865933e-10] [ 1.45861899e-09 8.11493662e-10 -2.08865933e-10] [-1.45861899e-09 -8.11493662e-10 -2.08865933e-10] [-1.45861899e-09 8.11493662e-10 2.08865933e-10] [ 1.45861899e-09 -8.11493662e-10 2.08865933e-10]] stress = [8.56087785e-11 3.37387042e-10 5.29448061e-10 0.00000000e+00 0.00000000e+00 2.80532535e-34] energy per atom = -21.289577604207164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_60_c_d, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.