element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC30_12_3i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.8663', '0.2530892', '0.61954891', '79.6053', '0.1339962', '0.50996273', '0.19205245', '0.85991742', '0.46794939', '0.81356798', '0.62861952', '0.71302964', '0.32443282', '0.97119648', '0.29801406', '0.6255212', '0.97457697', '0.65613994'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.8660038 0. 0.49003727] [0.80794755 0. 0.14008258] [0.53205061 0. 0.18643202] [0. 0. 0. ] [0.37138048 0. 0.28697036] [0.67556718 0. 0.02880352] [0.70198594 0. 0.3744788 ] [0.02542303 0. 0.34386006]] spacegroup = 12 cell = [[14.8663, 0, 0], [0, 3.7625, 0], [1.6618155405881, 0, 9.0592404355475]] ========================================= Step Time Energy fmax BFGS: 0 10:18:20 -402.355389 60.3891 BFGS: 1 10:18:21 -423.602070 58.9404 BFGS: 2 10:18:21 -434.721388 55.4113 BFGS: 3 10:18:21 -443.635496 52.6466 BFGS: 4 10:18:21 -452.227356 49.9344 BFGS: 5 10:18:21 -461.526214 46.3228 BFGS: 6 10:18:21 -471.997435 43.4928 BFGS: 7 10:18:21 -482.292148 39.7366 BFGS: 8 10:18:21 -492.279160 36.3393 BFGS: 9 10:18:21 -500.934105 33.3788 BFGS: 10 10:18:21 -508.204844 30.6609 BFGS: 11 10:18:21 -514.106292 28.6729 BFGS: 12 10:18:21 -519.314916 26.6264 BFGS: 13 10:18:21 -523.760116 25.0367 BFGS: 14 10:18:21 -527.909225 23.3755 BFGS: 15 10:18:21 -531.804123 21.8486 BFGS: 16 10:18:21 -535.631261 20.3025 BFGS: 17 10:18:21 -539.469544 18.7368 BFGS: 18 10:18:21 -543.267794 17.1636 BFGS: 19 10:18:21 -546.851572 15.6612 BFGS: 20 10:18:21 -550.280933 14.2011 BFGS: 21 10:18:21 -553.588035 13.2641 BFGS: 22 10:18:21 -556.781780 12.3902 BFGS: 23 10:18:21 -559.673343 11.6030 BFGS: 24 10:18:21 -562.198175 10.9068 BFGS: 25 10:18:21 -564.405356 10.2915 BFGS: 26 10:18:21 -566.345172 9.7410 BFGS: 27 10:18:21 -568.070833 9.2476 BFGS: 28 10:18:21 -569.626697 8.8026 BFGS: 29 10:18:21 -571.050831 8.4039 BFGS: 30 10:18:21 -572.375114 8.0495 BFGS: 31 10:18:21 -573.625617 7.7167 BFGS: 32 10:18:21 -574.827528 7.4146 BFGS: 33 10:18:21 -575.995572 7.1312 BFGS: 34 10:18:21 -577.144866 6.8653 BFGS: 35 10:18:21 -578.285956 6.6063 BFGS: 36 10:18:21 -579.427006 6.3522 BFGS: 37 10:18:21 -580.572484 6.1008 BFGS: 38 10:18:21 -581.722441 5.8474 BFGS: 39 10:18:22 -582.939011 5.6289 BFGS: 40 10:18:22 -584.267674 5.4471 BFGS: 41 10:18:22 -585.745921 5.3106 BFGS: 42 10:18:22 -587.411342 5.6334 BFGS: 43 10:18:22 -589.303595 6.5404 BFGS: 44 10:18:22 -591.385642 7.4780 BFGS: 45 10:18:22 -593.643673 8.4326 BFGS: 46 10:18:22 -596.151898 9.4202 BFGS: 47 10:18:22 -599.005866 10.4676 BFGS: 48 10:18:22 -602.322421 11.5860 BFGS: 49 10:18:22 -606.249567 12.7777 BFGS: 50 10:18:22 -610.934446 13.9993 BFGS: 51 10:18:22 -616.400857 15.0873 BFGS: 52 10:18:22 -622.123889 15.6378 BFGS: 53 10:18:22 -626.360109 15.0703 BFGS: 54 10:18:22 -628.350295 14.3570 BFGS: 55 10:18:22 -629.568270 14.0711 BFGS: 56 10:18:22 -630.681901 13.8960 BFGS: 57 10:18:22 -631.732620 13.7639 BFGS: 58 10:18:22 -632.739546 13.6492 BFGS: 59 10:18:22 -633.630944 13.5295 BFGS: 60 10:18:22 -634.435191 13.4196 BFGS: 61 10:18:22 -635.172682 13.3003 BFGS: 62 10:18:22 -635.861612 13.1908 BFGS: 63 10:18:22 -636.508795 13.0605 BFGS: 64 10:18:23 -637.125000 12.9347 BFGS: 65 10:18:23 -637.714176 12.8069 BFGS: 66 10:18:23 -638.281542 12.6839 BFGS: 67 10:18:23 -638.829339 12.5477 BFGS: 68 10:18:23 -639.360868 12.4119 BFGS: 69 10:18:23 -639.877015 12.2658 BFGS: 70 10:18:23 -640.380277 12.1209 BFGS: 71 10:18:23 -640.870935 11.9694 BFGS: 72 10:18:23 -641.350683 11.8181 BFGS: 73 10:18:23 -641.819653 11.6654 BFGS: 74 10:18:23 -642.278867 11.5095 BFGS: 75 10:18:23 -642.728774 11.3484 BFGS: 76 10:18:23 -643.169768 11.1836 BFGS: 77 10:18:23 -643.602072 11.0136 BFGS: 78 10:18:23 -644.026243 10.8423 BFGS: 79 10:18:23 -644.442107 10.6709 BFGS: 80 10:18:23 -644.850327 10.4916 BFGS: 81 10:18:23 -645.250746 10.3111 BFGS: 82 10:18:23 -645.643513 10.1260 BFGS: 83 10:18:23 -646.028900 9.9500 BFGS: 84 10:18:23 -646.406940 9.7587 BFGS: 85 10:18:23 -646.777791 9.5712 BFGS: 86 10:18:23 -647.141587 9.3770 BFGS: 87 10:18:23 -647.498089 9.1767 BFGS: 88 10:18:23 -647.847622 8.9735 BFGS: 89 10:18:23 -648.190011 8.7665 BFGS: 90 10:18:23 -648.525204 8.5549 BFGS: 91 10:18:23 -648.853477 8.3449 BFGS: 92 10:18:23 -649.174950 8.1375 BFGS: 93 10:18:23 -649.489664 7.9258 BFGS: 94 10:18:24 -649.797647 7.7048 BFGS: 95 10:18:24 -650.098903 7.4809 BFGS: 96 10:18:24 -650.393271 7.2524 BFGS: 97 10:18:24 -650.681093 7.0254 BFGS: 98 10:18:24 -650.962241 6.7995 BFGS: 99 10:18:24 -651.236794 6.5676 BFGS: 100 10:18:24 -651.504827 6.3308 BFGS: 101 10:18:24 -651.766604 6.0998 BFGS: 102 10:18:24 -652.021940 5.8618 BFGS: 103 10:18:24 -652.271060 5.6237 BFGS: 104 10:18:24 -652.513905 5.3860 BFGS: 105 10:18:24 -652.750595 5.1510 BFGS: 106 10:18:24 -652.980861 4.9039 BFGS: 107 10:18:24 -653.205026 4.6618 BFGS: 108 10:18:24 -653.422783 4.4124 BFGS: 109 10:18:24 -653.634526 4.1669 BFGS: 110 10:18:24 -653.839693 3.9459 BFGS: 111 10:18:24 -654.038644 3.8847 BFGS: 112 10:18:24 -654.230918 3.8158 BFGS: 113 10:18:24 -654.416740 3.7388 BFGS: 114 10:18:24 -654.595542 3.6530 BFGS: 115 10:18:24 -654.767609 3.5574 BFGS: 116 10:18:24 -654.932266 3.4516 BFGS: 117 10:18:24 -655.089846 3.3374 BFGS: 118 10:18:24 -655.239490 3.2078 BFGS: 119 10:18:24 -655.381163 3.0637 BFGS: 120 10:18:24 -655.513988 2.9040 BFGS: 121 10:18:24 -655.637900 2.7264 BFGS: 122 10:18:24 -655.751676 2.5287 BFGS: 123 10:18:24 -655.855112 2.3026 BFGS: 124 10:18:24 -655.946636 2.0471 BFGS: 125 10:18:24 -656.025560 1.7564 BFGS: 126 10:18:24 -656.089617 1.4101 BFGS: 127 10:18:25 -656.137119 0.9519 BFGS: 128 10:18:25 -656.159349 0.6258 BFGS: 129 10:18:25 -656.186278 0.3535 BFGS: 130 10:18:25 -656.220507 0.4424 BFGS: 131 10:18:25 -656.242531 0.5197 BFGS: 132 10:18:25 -656.258491 0.6093 BFGS: 133 10:18:25 -656.269868 0.6762 BFGS: 134 10:18:25 -656.278614 0.7093 BFGS: 135 10:18:25 -656.290987 0.6892 BFGS: 136 10:18:25 -656.307239 0.6083 BFGS: 137 10:18:25 -656.325806 0.4599 BFGS: 138 10:18:25 -656.342463 0.5387 BFGS: 139 10:18:25 -656.348523 0.4511 BFGS: 140 10:18:25 -656.353397 0.3663 BFGS: 141 10:18:25 -656.357676 0.2923 BFGS: 142 10:18:25 -656.361848 0.1659 BFGS: 143 10:18:25 -656.364379 0.1517 BFGS: 144 10:18:25 -656.365378 0.1146 BFGS: 145 10:18:25 -656.365832 0.0673 BFGS: 146 10:18:25 -656.366156 0.0630 BFGS: 147 10:18:25 -656.366488 0.0857 BFGS: 148 10:18:25 -656.366784 0.0835 BFGS: 149 10:18:25 -656.366953 0.0570 BFGS: 150 10:18:25 -656.367011 0.0300 BFGS: 151 10:18:25 -656.367030 0.0235 BFGS: 152 10:18:25 -656.367040 0.0128 BFGS: 153 10:18:25 -656.367046 0.0053 BFGS: 154 10:18:25 -656.367048 0.0029 BFGS: 155 10:18:25 -656.367048 0.0013 BFGS: 156 10:18:25 -656.367048 0.0004 BFGS: 157 10:18:25 -656.367048 0.0002 BFGS: 158 10:18:25 -656.367048 0.0001 BFGS: 159 10:18:25 -656.367048 0.0001 BFGS: 160 10:18:25 -656.367048 0.0001 BFGS: 161 10:18:25 -656.367048 0.0001 BFGS: 162 10:18:25 -656.367048 0.0000 BFGS: 163 10:18:26 -656.367048 0.0000 BFGS: 164 10:18:26 -656.367048 0.0000 BFGS: 165 10:18:26 -656.367048 0.0000 BFGS: 166 10:18:26 -656.367048 0.0000 BFGS: 167 10:18:26 -656.367048 0.0000 BFGS: 168 10:18:26 -656.367048 0.0000 BFGS: 169 10:18:26 -656.367048 0.0000 BFGS: 170 10:18:26 -656.367048 0.0000 BFGS: 171 10:18:26 -656.367048 0.0000 BFGS: 172 10:18:26 -656.367048 0.0000 BFGS: 173 10:18:26 -656.367048 0.0000 BFGS: 174 10:18:26 -656.367048 0.0000 BFGS: 175 10:18:26 -656.367048 0.0000 BFGS: 176 10:18:26 -656.367048 0.0000 Minimization converged after 176 steps. Maximum force component: 7.568861187905741e-09 eV/Angstrom Maximum stress component: 1.310471581949796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.38209668e-01 5.31785343e-33 5.61503515e-01] [1.61790332e-01 3.03877339e-33 4.38496485e-01] [3.38209668e-01 5.00000000e-01 5.61503515e-01] [6.61790332e-01 5.00000000e-01 4.38496485e-01] [8.28456999e-01 1.42442503e-33 1.05163152e-01] [1.71543001e-01 1.51938670e-33 8.94836848e-01] [3.28456999e-01 5.00000000e-01 1.05163152e-01] [6.71543001e-01 5.00000000e-01 8.94836848e-01] [5.04876335e-01 2.75388839e-33 2.28170182e-01] [4.95123665e-01 9.87601352e-33 7.71829818e-01] [4.87633477e-03 5.00000000e-01 2.28170182e-01] [9.95123665e-01 5.00000000e-01 7.71829818e-01] [0.00000000e+00 1.01211486e-48 1.96082315e-16] [5.00000000e-01 5.00000000e-01 1.91039821e-16] [3.33333333e-01 1.89923337e-33 3.33333333e-01] [6.66666667e-01 6.07754678e-33 6.66666667e-01] [8.33333333e-01 5.00000000e-01 3.33333333e-01] [1.66666667e-01 5.00000000e-01 6.66666667e-01] [6.69451293e-01 5.31785343e-33 8.80691298e-02] [3.30548707e-01 4.17831341e-33 9.11930870e-01] [1.69451293e-01 5.00000000e-01 8.80691298e-02] [8.30548707e-01 5.00000000e-01 9.11930870e-01] [6.63882040e-01 2.84885005e-33 2.45264204e-01] [3.36117960e-01 3.41862007e-33 7.54735796e-01] [1.63882040e-01 5.00000000e-01 2.45264204e-01] [8.36117960e-01 5.00000000e-01 7.54735796e-01] [2.78462659e-03 3.98839008e-33 4.21402463e-01] [9.97215373e-01 1.02558602e-32 5.78597537e-01] [5.02784627e-01 5.00000000e-01 4.21402463e-01] [4.97215373e-01 5.00000000e-01 5.78597537e-01]] cellpar = Cell([[16.426415245420586, -1.1945400124988194e-17, 0.12247489499872824], [-6.888021426089287e-18, 4.056226002098112, 7.629228659411878e-18], [2.028647787108032, 1.3178709161556636e-17, 8.042224516942278]]) forces = [[-7.14368474e-10 6.85329643e-27 3.46418486e-09] [ 7.14368474e-10 -6.85329643e-27 -3.46418486e-09] [-7.14368474e-10 6.85329643e-27 3.46418486e-09] [ 7.14368474e-10 -6.85329643e-27 -3.46418486e-09] [-3.23317678e-09 4.97996519e-27 1.41587706e-09] [ 3.23317678e-09 -4.97996519e-27 -1.41587706e-09] [-3.23317678e-09 4.97996519e-27 1.41587706e-09] [ 3.23317678e-09 -4.97996519e-27 -1.41587706e-09] [ 2.90953759e-09 -1.59728528e-26 -7.56886119e-09] [-2.90953759e-09 1.59728528e-26 7.56886119e-09] [ 2.90953759e-09 -1.59728528e-26 -7.56886119e-09] [-2.90953759e-09 1.59728528e-26 7.56886119e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.33227518e-09 -3.81538621e-27 -1.14353618e-09] [-2.33227518e-09 3.81538621e-27 1.14353618e-09] [ 2.33227518e-09 -3.81538621e-27 -1.14353618e-09] [-2.33227518e-09 3.81538621e-27 1.14353618e-09] [ 4.47426268e-09 -8.58679636e-28 1.34530460e-09] [-4.47426268e-09 8.58679636e-28 -1.34530460e-09] [ 4.47426268e-09 -8.58679636e-28 1.34530460e-09] [-4.47426268e-09 8.58679636e-28 -1.34530460e-09] [-6.31625935e-09 1.22220269e-26 4.13178712e-09] [ 6.31625935e-09 -1.22220269e-26 -4.13178712e-09] [-6.31625935e-09 1.22220269e-26 4.13178712e-09] [ 6.31625935e-09 -1.22220269e-26 -4.13178712e-09] [-1.14407341e-09 2.68701899e-27 1.00761856e-09] [ 1.14407341e-09 -2.68701899e-27 -1.00761856e-09] [-1.14407341e-09 2.68701899e-27 1.00761856e-09] [ 1.14407341e-09 -2.68701899e-27 -1.00761856e-09]] stress = [-4.75276606e-11 -1.31047158e-10 -3.47850808e-11 1.52271364e-26 3.60071756e-11 -1.57678108e-26] energy per atom = -21.87890159633768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC30_12_3i_a4i, while relaxed is A2B3_mC10_12_i_ai. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.