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 15:31:52 -79.677638 47.951901 BFGS: 1 15:31:52 -93.106656 14.624716 BFGS: 2 15:31:52 -95.598480 9.090154 BFGS: 3 15:31:52 -97.154408 7.224021 BFGS: 4 15:31:52 -98.456586 5.560777 BFGS: 5 15:31:52 -99.703335 3.896544 BFGS: 6 15:31:52 -100.970873 3.137127 BFGS: 7 15:31:52 -102.179840 2.781519 BFGS: 8 15:31:52 -103.188865 2.609584 BFGS: 9 15:31:52 -104.071280 2.545972 BFGS: 10 15:31:52 -104.877818 3.781584 BFGS: 11 15:31:52 -105.650244 4.921514 BFGS: 12 15:31:52 -106.426018 5.971318 BFGS: 13 15:31:52 -107.232421 6.965186 BFGS: 14 15:31:52 -108.082708 7.887279 BFGS: 15 15:31:52 -109.205520 8.711827 BFGS: 16 15:31:52 -110.780612 9.462165 BFGS: 17 15:31:52 -112.894009 10.178948 BFGS: 18 15:31:52 -115.267370 10.870601 BFGS: 19 15:31:52 -117.897280 11.877460 BFGS: 20 15:31:52 -120.870944 12.988060 BFGS: 21 15:31:52 -124.270046 14.193046 BFGS: 22 15:31:52 -128.112266 15.289327 BFGS: 23 15:31:52 -132.176791 15.770543 BFGS: 24 15:31:52 -135.525245 14.822307 BFGS: 25 15:31:53 -137.801858 13.804540 BFGS: 26 15:31:53 -139.872871 14.001228 BFGS: 27 15:31:53 -141.991746 14.131044 BFGS: 28 15:31:53 -144.079067 14.178150 BFGS: 29 15:31:53 -146.115618 14.121994 BFGS: 30 15:31:53 -148.066164 13.957485 BFGS: 31 15:31:53 -149.913603 13.700708 BFGS: 32 15:31:53 -151.641856 13.377801 BFGS: 33 15:31:53 -153.224685 13.027444 BFGS: 34 15:31:53 -154.711520 12.675854 BFGS: 35 15:31:53 -156.134315 12.309039 BFGS: 36 15:31:53 -157.519128 11.934797 BFGS: 37 15:31:53 -158.877617 11.542700 BFGS: 38 15:31:53 -160.141357 11.128778 BFGS: 39 15:31:53 -161.310472 10.701344 BFGS: 40 15:31:53 -162.385259 10.270035 BFGS: 41 15:31:53 -163.372028 9.816995 BFGS: 42 15:31:54 -164.278282 9.355550 BFGS: 43 15:31:54 -165.114401 8.900540 BFGS: 44 15:31:54 -165.889341 8.433120 BFGS: 45 15:31:54 -166.612830 7.975276 BFGS: 46 15:31:54 -167.292445 7.510000 BFGS: 47 15:31:54 -167.936079 7.048975 BFGS: 48 15:31:54 -168.549152 6.609024 BFGS: 49 15:31:54 -169.133882 6.151985 BFGS: 50 15:31:54 -169.693750 5.697570 BFGS: 51 15:31:54 -170.229189 5.264795 BFGS: 52 15:31:54 -170.738896 4.816544 BFGS: 53 15:31:54 -171.222112 4.355260 BFGS: 54 15:31:54 -171.676692 3.894262 BFGS: 55 15:31:54 -172.100271 3.605197 BFGS: 56 15:31:54 -172.489386 3.286908 BFGS: 57 15:31:54 -172.840877 2.907271 BFGS: 58 15:31:54 -173.150249 2.779579 BFGS: 59 15:31:54 -173.416845 2.870011 BFGS: 60 15:31:54 -173.639346 2.896774 BFGS: 61 15:31:54 -173.819734 2.848007 BFGS: 62 15:31:54 -173.961006 2.723188 BFGS: 63 15:31:54 -174.071173 2.506742 BFGS: 64 15:31:55 -174.161230 2.194483 BFGS: 65 15:31:55 -174.242989 2.046165 BFGS: 66 15:31:55 -174.325910 2.259342 BFGS: 67 15:31:55 -174.414166 2.410950 BFGS: 68 15:31:55 -174.507242 2.534586 BFGS: 69 15:31:55 -174.603692 2.653251 BFGS: 70 15:31:55 -174.703315 2.830747 BFGS: 71 15:31:55 -174.804146 3.020259 BFGS: 72 15:31:55 -174.910611 3.205110 BFGS: 73 15:31:55 -175.025647 3.382692 BFGS: 74 15:31:55 -175.151847 3.549863 BFGS: 75 15:31:55 -175.292626 3.714675 BFGS: 76 15:31:55 -175.449517 3.874290 BFGS: 77 15:31:55 -175.626003 4.036450 BFGS: 78 15:31:55 -175.824833 4.195523 BFGS: 79 15:31:55 -176.048420 4.344353 BFGS: 80 15:31:55 -176.298564 4.489021 BFGS: 81 15:31:55 -176.576710 4.654454 BFGS: 82 15:31:55 -176.884772 4.900581 BFGS: 83 15:31:55 -177.224725 5.117280 BFGS: 84 15:31:55 -177.597831 5.308578 BFGS: 85 15:31:55 -178.005868 5.689789 BFGS: 86 15:31:55 -178.449646 6.112963 BFGS: 87 15:31:55 -178.930711 6.567364 BFGS: 88 15:31:56 -179.449202 7.001313 BFGS: 89 15:31:56 -180.005532 7.445674 BFGS: 90 15:31:56 -180.600879 7.910777 BFGS: 91 15:31:56 -181.236005 8.410856 BFGS: 92 15:31:56 -181.911367 8.887718 BFGS: 93 15:31:56 -182.627381 9.371025 BFGS: 94 15:31:56 -183.384948 9.879880 BFGS: 95 15:31:56 -184.184535 10.399753 BFGS: 96 15:31:56 -185.026614 10.919838 BFGS: 97 15:31:56 -185.911653 11.437140 BFGS: 98 15:31:56 -186.841235 11.964423 BFGS: 99 15:31:56 -187.813737 12.509762 BFGS: 100 15:31:56 -188.828906 13.052004 BFGS: 101 15:31:56 -189.887170 13.586685 BFGS: 102 15:31:56 -190.989398 14.113621 BFGS: 103 15:31:56 -192.133779 14.638368 BFGS: 104 15:31:56 -193.319229 15.147498 BFGS: 105 15:31:56 -194.544307 15.641166 BFGS: 106 15:31:56 -195.807877 16.135937 BFGS: 107 15:31:56 -197.107728 16.583417 BFGS: 108 15:31:56 -198.440944 17.007422 BFGS: 109 15:31:56 -199.804453 17.400279 BFGS: 110 15:31:57 -201.194190 17.746101 BFGS: 111 15:31:57 -202.604406 18.023283 BFGS: 112 15:31:57 -204.032997 18.267975 BFGS: 113 15:31:57 -205.473640 18.457443 BFGS: 114 15:31:57 -206.920342 18.540658 BFGS: 115 15:31:57 -208.369822 18.565783 BFGS: 116 15:31:57 -209.815587 18.515377 BFGS: 117 15:31:57 -211.256587 18.384315 BFGS: 118 15:31:57 -212.688621 18.181766 BFGS: 119 15:31:57 -214.108488 17.891030 BFGS: 120 15:31:57 -215.514662 17.531222 BFGS: 121 15:31:57 -216.905093 17.132729 BFGS: 122 15:31:57 -218.277506 16.642977 BFGS: 123 15:31:57 -219.632365 16.091539 BFGS: 124 15:31:57 -220.969379 15.484094 BFGS: 125 15:31:58 -222.288534 14.865199 BFGS: 126 15:31:58 -223.589133 14.172302 BFGS: 127 15:31:58 -224.873356 13.476185 BFGS: 128 15:31:58 -226.139187 12.724859 BFGS: 129 15:31:58 -227.389119 11.957444 BFGS: 130 15:31:58 -228.622669 11.178323 BFGS: 131 15:31:58 -229.840640 10.426613 BFGS: 132 15:31:58 -231.040032 9.643602 BFGS: 133 15:31:58 -232.222378 9.171606 BFGS: 134 15:31:58 -233.388985 9.308248 BFGS: 135 15:31:58 -234.536969 9.426550 BFGS: 136 15:31:58 -235.667696 9.507852 BFGS: 137 15:31:58 -236.781459 9.563789 BFGS: 138 15:31:58 -237.878478 9.623235 BFGS: 139 15:31:58 -238.960637 9.665767 BFGS: 140 15:31:58 -239.982336 9.673504 BFGS: 141 15:31:58 -240.946576 9.642177 BFGS: 142 15:31:58 -241.859447 9.587304 BFGS: 143 15:31:58 -242.729131 9.566305 BFGS: 144 15:31:58 -243.562978 9.544257 BFGS: 145 15:31:58 -244.362998 9.515346 BFGS: 146 15:31:59 -245.134182 9.486878 BFGS: 147 15:31:59 -245.877836 9.457794 BFGS: 148 15:31:59 -246.589564 9.398482 BFGS: 149 15:31:59 -247.270157 9.315454 BFGS: 150 15:31:59 -247.920365 9.203066 BFGS: 151 15:31:59 -248.536275 9.049190 BFGS: 152 15:31:59 -249.118142 8.846915 BFGS: 153 15:31:59 -249.661861 8.585599 BFGS: 154 15:31:59 -250.166436 8.256790 BFGS: 155 15:31:59 -250.629076 7.850388 BFGS: 156 15:31:59 -251.047908 7.358477 BFGS: 157 15:31:59 -251.421805 6.774759 BFGS: 158 15:31:59 -251.750916 6.095525 BFGS: 159 15:31:59 -252.036883 5.319706 BFGS: 160 15:31:59 -252.284101 5.007461 BFGS: 161 15:31:59 -252.504033 4.477630 BFGS: 162 15:31:59 -252.718552 3.061364 BFGS: 163 15:31:59 -252.931707 2.770084 BFGS: 164 15:31:59 -253.367661 3.204222 BFGS: 165 15:31:59 -253.606790 3.306236 BFGS: 166 15:31:59 -253.809211 3.171714 BFGS: 167 15:31:59 -253.987098 2.870010 BFGS: 168 15:31:59 -254.139285 2.413390 BFGS: 169 15:31:59 -254.263835 1.968099 BFGS: 170 15:31:59 -254.358037 1.798213 BFGS: 171 15:32:00 -254.425368 1.599177 BFGS: 172 15:32:00 -254.559452 2.188229 BFGS: 173 15:32:00 -254.607669 2.294337 BFGS: 174 15:32:00 -254.642323 2.155782 BFGS: 175 15:32:00 -254.681988 1.872378 BFGS: 176 15:32:00 -254.745562 1.563827 BFGS: 177 15:32:00 -254.812205 1.825801 BFGS: 178 15:32:00 -254.885117 1.943189 BFGS: 179 15:32:00 -254.963870 1.964611 BFGS: 180 15:32:00 -255.046066 1.912405 BFGS: 181 15:32:00 -255.130774 1.772620 BFGS: 182 15:32:00 -255.215920 1.557255 BFGS: 183 15:32:00 -255.298661 1.601094 BFGS: 184 15:32:00 -255.375496 1.489679 BFGS: 185 15:32:00 -255.421771 1.129648 BFGS: 186 15:32:00 -255.459980 0.475852 BFGS: 187 15:32:00 -255.471945 0.275236 BFGS: 188 15:32:00 -255.474492 0.201929 BFGS: 189 15:32:00 -255.474881 0.085098 BFGS: 190 15:32:00 -255.474926 0.025260 BFGS: 191 15:32:00 -255.474931 0.005749 BFGS: 192 15:32:00 -255.474931 0.000939 BFGS: 193 15:32:00 -255.474931 0.000101 BFGS: 194 15:32:00 -255.474931 0.000028 BFGS: 195 15:32:00 -255.474931 0.000007 BFGS: 196 15:32:00 -255.474931 0.000001 BFGS: 197 15:32:00 -255.474931 0.000000 BFGS: 198 15:32:01 -255.474931 0.000000 Minimization converged after 198 steps. Maximum force component: 1.4586323535868914e-09 eV/Angstrom Maximum stress component: 5.294476453497135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.29430276e-33 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 1.88286170e-12 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.66666667e-01 2.77466938e-12 5.00000000e-01] [8.33333333e-01 5.00000000e-01 1.00000000e+00] [3.33333333e-01 2.77466938e-12 1.74749104e-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 1.74749104e-13] [6.66666667e-01 1.00000000e+00 1.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.361831951213422, -3.011600053116594e-36, 0.0], [-4.886995636486948e-35, 2.5183048511932533, 0.0], [0.0, 0.0, 5.546144434358927]]) forces = [[-1.88964952e-44 9.73750317e-10 -4.37513652e-30] [ 1.88964952e-44 -9.73750317e-10 0.00000000e+00] [ 1.88964952e-44 -9.73750317e-10 4.37513652e-30] [ 6.88175740e-30 9.73750317e-10 0.00000000e+00] [-1.45863235e-09 -8.11495886e-10 2.08924498e-10] [ 1.45863235e-09 8.11495886e-10 2.08924498e-10] [ 1.45863235e-09 -8.11495886e-10 -2.08924498e-10] [-1.45863235e-09 8.11495886e-10 -2.08924498e-10] [ 1.45863235e-09 8.11495886e-10 -2.08924498e-10] [-1.45863235e-09 -8.11495886e-10 -2.08924498e-10] [-1.45863235e-09 8.11495886e-10 2.08924498e-10] [ 1.45863235e-09 -8.11495886e-10 2.08924498e-10]] stress = [ 8.56098501e-11 3.37388626e-10 5.29447645e-10 0.00000000e+00 0.00000000e+00 -5.21106954e-46] 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.