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 13:35:23 -79.677638 47.9519 BFGS: 1 13:35:23 -93.106656 14.6247 BFGS: 2 13:35:23 -95.598480 9.0902 BFGS: 3 13:35:23 -97.154408 7.2240 BFGS: 4 13:35:23 -98.456586 5.5608 BFGS: 5 13:35:23 -99.703335 3.8965 BFGS: 6 13:35:23 -100.970873 3.1371 BFGS: 7 13:35:23 -102.179840 2.7815 BFGS: 8 13:35:23 -103.188865 2.6096 BFGS: 9 13:35:23 -104.071280 2.5460 BFGS: 10 13:35:23 -104.877818 3.7816 BFGS: 11 13:35:23 -105.650244 4.9215 BFGS: 12 13:35:23 -106.426018 5.9713 BFGS: 13 13:35:23 -107.232421 6.9652 BFGS: 14 13:35:23 -108.082708 7.8873 BFGS: 15 13:35:23 -109.205520 8.7118 BFGS: 16 13:35:23 -110.780612 9.4622 BFGS: 17 13:35:23 -112.894009 10.1789 BFGS: 18 13:35:23 -115.267370 10.8706 BFGS: 19 13:35:24 -117.897280 11.8775 BFGS: 20 13:35:24 -120.870944 12.9881 BFGS: 21 13:35:24 -124.270046 14.1930 BFGS: 22 13:35:24 -128.112266 15.2893 BFGS: 23 13:35:24 -132.176791 15.7705 BFGS: 24 13:35:24 -135.525245 14.8223 BFGS: 25 13:35:24 -137.801858 13.8045 BFGS: 26 13:35:24 -139.872871 14.0012 BFGS: 27 13:35:24 -141.991746 14.1310 BFGS: 28 13:35:24 -144.079067 14.1781 BFGS: 29 13:35:24 -146.115618 14.1220 BFGS: 30 13:35:24 -148.066164 13.9575 BFGS: 31 13:35:24 -149.913603 13.7007 BFGS: 32 13:35:24 -151.641856 13.3778 BFGS: 33 13:35:24 -153.224685 13.0274 BFGS: 34 13:35:24 -154.711520 12.6759 BFGS: 35 13:35:24 -156.134315 12.3090 BFGS: 36 13:35:24 -157.519128 11.9348 BFGS: 37 13:35:24 -158.877617 11.5427 BFGS: 38 13:35:24 -160.141357 11.1288 BFGS: 39 13:35:24 -161.310472 10.7013 BFGS: 40 13:35:24 -162.385259 10.2700 BFGS: 41 13:35:24 -163.372028 9.8170 BFGS: 42 13:35:24 -164.278282 9.3556 BFGS: 43 13:35:25 -165.114401 8.9005 BFGS: 44 13:35:25 -165.889341 8.4331 BFGS: 45 13:35:25 -166.612830 7.9753 BFGS: 46 13:35:25 -167.292445 7.5100 BFGS: 47 13:35:25 -167.936079 7.0490 BFGS: 48 13:35:25 -168.549152 6.6090 BFGS: 49 13:35:25 -169.133882 6.1520 BFGS: 50 13:35:25 -169.693750 5.6976 BFGS: 51 13:35:25 -170.229189 5.2648 BFGS: 52 13:35:25 -170.738896 4.8165 BFGS: 53 13:35:25 -171.222112 4.3553 BFGS: 54 13:35:25 -171.676692 3.8943 BFGS: 55 13:35:25 -172.100271 3.6052 BFGS: 56 13:35:25 -172.489386 3.2869 BFGS: 57 13:35:25 -172.840877 2.9073 BFGS: 58 13:35:25 -173.150249 2.7796 BFGS: 59 13:35:25 -173.416845 2.8700 BFGS: 60 13:35:25 -173.639346 2.8968 BFGS: 61 13:35:25 -173.819734 2.8480 BFGS: 62 13:35:25 -173.961006 2.7232 BFGS: 63 13:35:25 -174.071173 2.5067 BFGS: 64 13:35:26 -174.161230 2.1945 BFGS: 65 13:35:26 -174.242989 2.0462 BFGS: 66 13:35:26 -174.325910 2.2593 BFGS: 67 13:35:26 -174.414166 2.4109 BFGS: 68 13:35:26 -174.507242 2.5346 BFGS: 69 13:35:26 -174.603692 2.6533 BFGS: 70 13:35:26 -174.703315 2.8307 BFGS: 71 13:35:26 -174.804146 3.0203 BFGS: 72 13:35:26 -174.910611 3.2051 BFGS: 73 13:35:26 -175.025647 3.3827 BFGS: 74 13:35:26 -175.151847 3.5499 BFGS: 75 13:35:26 -175.292626 3.7147 BFGS: 76 13:35:26 -175.449517 3.8743 BFGS: 77 13:35:26 -175.626003 4.0364 BFGS: 78 13:35:26 -175.824833 4.1955 BFGS: 79 13:35:26 -176.048420 4.3444 BFGS: 80 13:35:26 -176.298564 4.4890 BFGS: 81 13:35:26 -176.576710 4.6545 BFGS: 82 13:35:26 -176.884772 4.9006 BFGS: 83 13:35:26 -177.224725 5.1173 BFGS: 84 13:35:26 -177.597831 5.3086 BFGS: 85 13:35:26 -178.005868 5.6898 BFGS: 86 13:35:26 -178.449646 6.1130 BFGS: 87 13:35:26 -178.930711 6.5674 BFGS: 88 13:35:26 -179.449202 7.0013 BFGS: 89 13:35:26 -180.005532 7.4457 BFGS: 90 13:35:27 -180.600879 7.9108 BFGS: 91 13:35:27 -181.236005 8.4109 BFGS: 92 13:35:27 -181.911367 8.8877 BFGS: 93 13:35:27 -182.627381 9.3710 BFGS: 94 13:35:27 -183.384948 9.8799 BFGS: 95 13:35:27 -184.184535 10.3998 BFGS: 96 13:35:27 -185.026614 10.9198 BFGS: 97 13:35:27 -185.911653 11.4371 BFGS: 98 13:35:27 -186.841235 11.9644 BFGS: 99 13:35:27 -187.813737 12.5098 BFGS: 100 13:35:27 -188.828906 13.0520 BFGS: 101 13:35:27 -189.887170 13.5867 BFGS: 102 13:35:27 -190.989398 14.1136 BFGS: 103 13:35:27 -192.133779 14.6384 BFGS: 104 13:35:27 -193.319229 15.1475 BFGS: 105 13:35:27 -194.544307 15.6412 BFGS: 106 13:35:27 -195.807877 16.1359 BFGS: 107 13:35:27 -197.107728 16.5834 BFGS: 108 13:35:27 -198.440944 17.0074 BFGS: 109 13:35:27 -199.804453 17.4003 BFGS: 110 13:35:27 -201.194190 17.7461 BFGS: 111 13:35:27 -202.604406 18.0233 BFGS: 112 13:35:27 -204.032997 18.2680 BFGS: 113 13:35:27 -205.473640 18.4574 BFGS: 114 13:35:27 -206.920342 18.5407 BFGS: 115 13:35:27 -208.369822 18.5658 BFGS: 116 13:35:27 -209.815587 18.5154 BFGS: 117 13:35:28 -211.256587 18.3843 BFGS: 118 13:35:28 -212.688621 18.1818 BFGS: 119 13:35:28 -214.108488 17.8910 BFGS: 120 13:35:28 -215.514662 17.5312 BFGS: 121 13:35:28 -216.905093 17.1327 BFGS: 122 13:35:28 -218.277506 16.6430 BFGS: 123 13:35:28 -219.632365 16.0915 BFGS: 124 13:35:28 -220.969379 15.4841 BFGS: 125 13:35:28 -222.288534 14.8652 BFGS: 126 13:35:28 -223.589133 14.1723 BFGS: 127 13:35:28 -224.873356 13.4762 BFGS: 128 13:35:28 -226.139187 12.7249 BFGS: 129 13:35:28 -227.389119 11.9574 BFGS: 130 13:35:28 -228.622669 11.1783 BFGS: 131 13:35:28 -229.840640 10.4266 BFGS: 132 13:35:28 -231.040032 9.6436 BFGS: 133 13:35:28 -232.222378 9.1716 BFGS: 134 13:35:28 -233.388985 9.3082 BFGS: 135 13:35:28 -234.536969 9.4265 BFGS: 136 13:35:28 -235.667696 9.5079 BFGS: 137 13:35:28 -236.781459 9.5638 BFGS: 138 13:35:28 -237.878478 9.6232 BFGS: 139 13:35:29 -238.960637 9.6658 BFGS: 140 13:35:29 -239.982336 9.6735 BFGS: 141 13:35:29 -240.946576 9.6422 BFGS: 142 13:35:29 -241.859447 9.5873 BFGS: 143 13:35:29 -242.729131 9.5663 BFGS: 144 13:35:29 -243.562978 9.5443 BFGS: 145 13:35:29 -244.362998 9.5153 BFGS: 146 13:35:29 -245.134182 9.4869 BFGS: 147 13:35:29 -245.877836 9.4578 BFGS: 148 13:35:29 -246.589564 9.3985 BFGS: 149 13:35:29 -247.270157 9.3155 BFGS: 150 13:35:29 -247.920365 9.2031 BFGS: 151 13:35:29 -248.536275 9.0492 BFGS: 152 13:35:29 -249.118142 8.8469 BFGS: 153 13:35:29 -249.661861 8.5856 BFGS: 154 13:35:29 -250.166436 8.2568 BFGS: 155 13:35:29 -250.629076 7.8504 BFGS: 156 13:35:29 -251.047908 7.3585 BFGS: 157 13:35:29 -251.421805 6.7748 BFGS: 158 13:35:29 -251.750916 6.0955 BFGS: 159 13:35:29 -252.036883 5.3197 BFGS: 160 13:35:29 -252.284101 5.0075 BFGS: 161 13:35:30 -252.504033 4.4776 BFGS: 162 13:35:30 -252.718552 3.0614 BFGS: 163 13:35:30 -252.931707 2.7701 BFGS: 164 13:35:30 -253.367661 3.2042 BFGS: 165 13:35:30 -253.606790 3.3062 BFGS: 166 13:35:30 -253.809211 3.1717 BFGS: 167 13:35:30 -253.987098 2.8700 BFGS: 168 13:35:30 -254.139285 2.4134 BFGS: 169 13:35:30 -254.263835 1.9681 BFGS: 170 13:35:30 -254.358037 1.7982 BFGS: 171 13:35:30 -254.425368 1.5992 BFGS: 172 13:35:30 -254.559452 2.1882 BFGS: 173 13:35:30 -254.607669 2.2943 BFGS: 174 13:35:30 -254.642323 2.1558 BFGS: 175 13:35:30 -254.681988 1.8724 BFGS: 176 13:35:30 -254.745562 1.5638 BFGS: 177 13:35:30 -254.812205 1.8258 BFGS: 178 13:35:30 -254.885117 1.9432 BFGS: 179 13:35:30 -254.963870 1.9646 BFGS: 180 13:35:30 -255.046066 1.9124 BFGS: 181 13:35:30 -255.130774 1.7726 BFGS: 182 13:35:30 -255.215920 1.5573 BFGS: 183 13:35:30 -255.298661 1.6011 BFGS: 184 13:35:30 -255.375496 1.4897 BFGS: 185 13:35:30 -255.421771 1.1296 BFGS: 186 13:35:31 -255.459980 0.4759 BFGS: 187 13:35:31 -255.471945 0.2752 BFGS: 188 13:35:31 -255.474492 0.2019 BFGS: 189 13:35:31 -255.474881 0.0851 BFGS: 190 13:35:31 -255.474926 0.0253 BFGS: 191 13:35:31 -255.474931 0.0057 BFGS: 192 13:35:31 -255.474931 0.0009 BFGS: 193 13:35:31 -255.474931 0.0001 BFGS: 194 13:35:31 -255.474931 0.0000 BFGS: 195 13:35:31 -255.474931 0.0000 BFGS: 196 13:35:31 -255.474931 0.0000 BFGS: 197 13:35:31 -255.474931 0.0000 BFGS: 198 13:35:31 -255.474931 0.0000 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.