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 17:01:49 -402.355389 60.3891 BFGS: 1 17:01:49 -423.602070 58.9404 BFGS: 2 17:01:49 -434.721388 55.4113 BFGS: 3 17:01:49 -443.635496 52.6466 BFGS: 4 17:01:49 -452.227356 49.9344 BFGS: 5 17:01:49 -461.526214 46.3228 BFGS: 6 17:01:49 -471.997435 43.4928 BFGS: 7 17:01:49 -482.292148 39.7366 BFGS: 8 17:01:49 -492.279160 36.3393 BFGS: 9 17:01:49 -500.934105 33.3788 BFGS: 10 17:01:49 -508.204844 30.6609 BFGS: 11 17:01:49 -514.106292 28.6729 BFGS: 12 17:01:49 -519.314916 26.6264 BFGS: 13 17:01:49 -523.760116 25.0367 BFGS: 14 17:01:49 -527.909225 23.3755 BFGS: 15 17:01:49 -531.804123 21.8486 BFGS: 16 17:01:49 -535.631261 20.3025 BFGS: 17 17:01:49 -539.469544 18.7368 BFGS: 18 17:01:50 -543.267794 17.1636 BFGS: 19 17:01:50 -546.851572 15.6612 BFGS: 20 17:01:50 -550.280933 14.2011 BFGS: 21 17:01:50 -553.588035 13.2641 BFGS: 22 17:01:50 -556.781780 12.3902 BFGS: 23 17:01:50 -559.673343 11.6030 BFGS: 24 17:01:50 -562.198175 10.9068 BFGS: 25 17:01:50 -564.405356 10.2915 BFGS: 26 17:01:50 -566.345172 9.7410 BFGS: 27 17:01:50 -568.070833 9.2476 BFGS: 28 17:01:50 -569.626697 8.8026 BFGS: 29 17:01:50 -571.050831 8.4039 BFGS: 30 17:01:50 -572.375114 8.0495 BFGS: 31 17:01:50 -573.625617 7.7167 BFGS: 32 17:01:50 -574.827528 7.4146 BFGS: 33 17:01:50 -575.995572 7.1312 BFGS: 34 17:01:50 -577.144866 6.8653 BFGS: 35 17:01:50 -578.285956 6.6063 BFGS: 36 17:01:50 -579.427006 6.3522 BFGS: 37 17:01:50 -580.572484 6.1008 BFGS: 38 17:01:50 -581.722441 5.8474 BFGS: 39 17:01:50 -582.939011 5.6289 BFGS: 40 17:01:50 -584.267674 5.4471 BFGS: 41 17:01:50 -585.745921 5.3106 BFGS: 42 17:01:50 -587.411342 5.6334 BFGS: 43 17:01:50 -589.303595 6.5404 BFGS: 44 17:01:50 -591.385642 7.4780 BFGS: 45 17:01:50 -593.643673 8.4326 BFGS: 46 17:01:50 -596.151898 9.4202 BFGS: 47 17:01:50 -599.005866 10.4676 BFGS: 48 17:01:50 -602.322421 11.5860 BFGS: 49 17:01:50 -606.249567 12.7777 BFGS: 50 17:01:50 -610.934446 13.9993 BFGS: 51 17:01:50 -616.400857 15.0873 BFGS: 52 17:01:50 -622.123889 15.6378 BFGS: 53 17:01:50 -626.360109 15.0703 BFGS: 54 17:01:50 -628.350295 14.3570 BFGS: 55 17:01:50 -629.568270 14.0711 BFGS: 56 17:01:50 -630.681901 13.8960 BFGS: 57 17:01:50 -631.732620 13.7639 BFGS: 58 17:01:50 -632.739546 13.6492 BFGS: 59 17:01:50 -633.630944 13.5295 BFGS: 60 17:01:50 -634.435191 13.4196 BFGS: 61 17:01:50 -635.172682 13.3003 BFGS: 62 17:01:50 -635.861612 13.1908 BFGS: 63 17:01:50 -636.508795 13.0605 BFGS: 64 17:01:50 -637.125000 12.9347 BFGS: 65 17:01:50 -637.714176 12.8069 BFGS: 66 17:01:50 -638.281542 12.6839 BFGS: 67 17:01:50 -638.829339 12.5477 BFGS: 68 17:01:50 -639.360868 12.4119 BFGS: 69 17:01:50 -639.877015 12.2658 BFGS: 70 17:01:50 -640.380277 12.1209 BFGS: 71 17:01:51 -640.870935 11.9694 BFGS: 72 17:01:51 -641.350683 11.8181 BFGS: 73 17:01:51 -641.819653 11.6654 BFGS: 74 17:01:51 -642.278867 11.5095 BFGS: 75 17:01:51 -642.728774 11.3484 BFGS: 76 17:01:51 -643.169768 11.1836 BFGS: 77 17:01:51 -643.602072 11.0136 BFGS: 78 17:01:51 -644.026243 10.8423 BFGS: 79 17:01:51 -644.442107 10.6709 BFGS: 80 17:01:51 -644.850327 10.4916 BFGS: 81 17:01:51 -645.250746 10.3111 BFGS: 82 17:01:51 -645.643513 10.1260 BFGS: 83 17:01:51 -646.028900 9.9500 BFGS: 84 17:01:51 -646.406940 9.7587 BFGS: 85 17:01:51 -646.777791 9.5712 BFGS: 86 17:01:51 -647.141587 9.3770 BFGS: 87 17:01:51 -647.498089 9.1767 BFGS: 88 17:01:51 -647.847622 8.9735 BFGS: 89 17:01:51 -648.190011 8.7665 BFGS: 90 17:01:51 -648.525204 8.5549 BFGS: 91 17:01:51 -648.853477 8.3449 BFGS: 92 17:01:51 -649.174950 8.1375 BFGS: 93 17:01:51 -649.489664 7.9258 BFGS: 94 17:01:51 -649.797647 7.7048 BFGS: 95 17:01:51 -650.098903 7.4809 BFGS: 96 17:01:51 -650.393271 7.2524 BFGS: 97 17:01:51 -650.681093 7.0254 BFGS: 98 17:01:51 -650.962241 6.7995 BFGS: 99 17:01:51 -651.236794 6.5676 BFGS: 100 17:01:51 -651.504827 6.3308 BFGS: 101 17:01:51 -651.766604 6.0998 BFGS: 102 17:01:51 -652.021940 5.8618 BFGS: 103 17:01:51 -652.271060 5.6237 BFGS: 104 17:01:51 -652.513905 5.3860 BFGS: 105 17:01:51 -652.750595 5.1510 BFGS: 106 17:01:51 -652.980861 4.9039 BFGS: 107 17:01:51 -653.205026 4.6618 BFGS: 108 17:01:51 -653.422783 4.4124 BFGS: 109 17:01:51 -653.634526 4.1669 BFGS: 110 17:01:51 -653.839693 3.9459 BFGS: 111 17:01:51 -654.038644 3.8847 BFGS: 112 17:01:51 -654.230918 3.8158 BFGS: 113 17:01:51 -654.416740 3.7388 BFGS: 114 17:01:51 -654.595542 3.6530 BFGS: 115 17:01:51 -654.767609 3.5574 BFGS: 116 17:01:51 -654.932266 3.4516 BFGS: 117 17:01:51 -655.089846 3.3374 BFGS: 118 17:01:51 -655.239490 3.2078 BFGS: 119 17:01:51 -655.381163 3.0637 BFGS: 120 17:01:51 -655.513988 2.9040 BFGS: 121 17:01:51 -655.637900 2.7264 BFGS: 122 17:01:51 -655.751676 2.5287 BFGS: 123 17:01:51 -655.855112 2.3026 BFGS: 124 17:01:52 -655.946636 2.0471 BFGS: 125 17:01:52 -656.025560 1.7564 BFGS: 126 17:01:52 -656.089617 1.4101 BFGS: 127 17:01:52 -656.137119 0.9519 BFGS: 128 17:01:52 -656.159349 0.6258 BFGS: 129 17:01:52 -656.186278 0.3535 BFGS: 130 17:01:52 -656.220507 0.4424 BFGS: 131 17:01:52 -656.242531 0.5197 BFGS: 132 17:01:52 -656.258491 0.6093 BFGS: 133 17:01:52 -656.269868 0.6762 BFGS: 134 17:01:52 -656.278614 0.7093 BFGS: 135 17:01:52 -656.290987 0.6892 BFGS: 136 17:01:52 -656.307239 0.6083 BFGS: 137 17:01:52 -656.325806 0.4599 BFGS: 138 17:01:52 -656.342463 0.5387 BFGS: 139 17:01:52 -656.348523 0.4511 BFGS: 140 17:01:52 -656.353397 0.3663 BFGS: 141 17:01:52 -656.357676 0.2923 BFGS: 142 17:01:52 -656.361848 0.1659 BFGS: 143 17:01:52 -656.364379 0.1517 BFGS: 144 17:01:52 -656.365378 0.1146 BFGS: 145 17:01:52 -656.365832 0.0673 BFGS: 146 17:01:52 -656.366156 0.0630 BFGS: 147 17:01:52 -656.366488 0.0857 BFGS: 148 17:01:52 -656.366784 0.0835 BFGS: 149 17:01:52 -656.366953 0.0570 BFGS: 150 17:01:52 -656.367011 0.0300 BFGS: 151 17:01:52 -656.367030 0.0235 BFGS: 152 17:01:52 -656.367040 0.0128 BFGS: 153 17:01:52 -656.367046 0.0053 BFGS: 154 17:01:52 -656.367048 0.0029 BFGS: 155 17:01:52 -656.367048 0.0013 BFGS: 156 17:01:52 -656.367048 0.0004 BFGS: 157 17:01:52 -656.367048 0.0002 BFGS: 158 17:01:52 -656.367048 0.0001 BFGS: 159 17:01:52 -656.367048 0.0001 BFGS: 160 17:01:52 -656.367048 0.0001 BFGS: 161 17:01:52 -656.367048 0.0001 BFGS: 162 17:01:52 -656.367048 0.0000 BFGS: 163 17:01:52 -656.367048 0.0000 BFGS: 164 17:01:52 -656.367048 0.0000 BFGS: 165 17:01:52 -656.367048 0.0000 BFGS: 166 17:01:52 -656.367048 0.0000 BFGS: 167 17:01:52 -656.367048 0.0000 BFGS: 168 17:01:52 -656.367048 0.0000 BFGS: 169 17:01:52 -656.367048 0.0000 BFGS: 170 17:01:52 -656.367048 0.0000 BFGS: 171 17:01:52 -656.367048 0.0000 BFGS: 172 17:01:52 -656.367048 0.0000 BFGS: 173 17:01:52 -656.367048 0.0000 BFGS: 174 17:01:52 -656.367048 0.0000 BFGS: 175 17:01:52 -656.367048 0.0000 BFGS: 176 17:01:52 -656.367048 0.0000 Minimization converged after 176 steps. Maximum force component: 7.569208984994757e-09 eV/Angstrom Maximum stress component: 1.31043671211399e-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 1.89923337e-33 5.61503515e-01] [1.61790332e-01 6.07754678e-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 0.00000000e+00 1.05163152e-01] [1.71543001e-01 1.21550936e-32 8.94836848e-01] [3.28456999e-01 5.00000000e-01 1.05163152e-01] [6.71543001e-01 5.00000000e-01 8.94836848e-01] [5.04876335e-01 3.03877339e-33 2.28170182e-01] [4.95123665e-01 0.00000000e+00 7.71829818e-01] [4.87633477e-03 5.00000000e-01 2.28170182e-01] [9.95123665e-01 5.00000000e-01 7.71829818e-01] [1.00000000e+00 1.68685809e-48 1.96082315e-16] [5.00000000e-01 5.00000000e-01 1.97955290e-16] [3.33333333e-01 4.36823675e-33 3.33333333e-01] [6.66666667e-01 1.89923337e-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 2.27908004e-33 8.80691298e-02] [3.30548707e-01 5.31785343e-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 4.36823675e-33 2.45264204e-01] [3.36117960e-01 1.06357069e-32 7.54735796e-01] [1.63882040e-01 5.00000000e-01 2.45264204e-01] [8.36117960e-01 5.00000000e-01 7.54735796e-01] [2.78462659e-03 1.51938670e-33 4.21402463e-01] [9.97215373e-01 6.07754678e-33 5.78597537e-01] [5.02784627e-01 5.00000000e-01 4.21402463e-01] [4.97215373e-01 5.00000000e-01 5.78597537e-01]] cellpar = Cell([[16.426415245420614, 1.0712987447973057e-17, 0.12247489499706665], [7.448963037025562e-18, 4.056226002098111, 7.511773968506033e-18], [2.028647787108847, 2.1540452647830438e-17, 8.042224516942076]]) forces = [[-7.14338318e-10 8.27198012e-27 3.46394394e-09] [ 7.14338318e-10 -8.27198012e-27 -3.46394394e-09] [-7.14338318e-10 8.27198012e-27 3.46394394e-09] [ 7.14338318e-10 -8.27198012e-27 -3.46394394e-09] [-3.23274662e-09 1.51839001e-27 1.41584761e-09] [ 3.23274662e-09 -1.51839001e-27 -1.41584761e-09] [-3.23274662e-09 1.51839001e-27 1.41584761e-09] [ 3.23274662e-09 -1.51839001e-27 -1.41584761e-09] [ 2.90890316e-09 -1.72216423e-26 -7.56920898e-09] [-2.90890316e-09 1.72216423e-26 7.56920898e-09] [ 2.90890316e-09 -1.72216423e-26 -7.56920898e-09] [-2.90890316e-09 1.72216423e-26 7.56920898e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.33236729e-09 -1.40289262e-27 -1.14355866e-09] [-2.33236729e-09 1.40289262e-27 1.14355866e-09] [ 2.33236729e-09 -1.40289262e-27 -1.14355866e-09] [-2.33236729e-09 1.40289262e-27 1.14355866e-09] [ 4.47424020e-09 6.22187672e-27 1.34512281e-09] [-4.47424020e-09 -6.22187672e-27 -1.34512281e-09] [ 4.47424020e-09 6.22187672e-27 1.34512281e-09] [-4.47424020e-09 -6.22187672e-27 -1.34512281e-09] [-6.31625410e-09 6.40598264e-27 4.13186855e-09] [ 6.31625410e-09 -6.40598264e-27 -4.13186855e-09] [-6.31625410e-09 6.40598264e-27 4.13186855e-09] [ 6.31625410e-09 -6.40598264e-27 -4.13186855e-09] [-1.14426353e-09 1.81334502e-27 1.00773387e-09] [ 1.14426353e-09 -1.81334502e-27 -1.00773387e-09] [-1.14426353e-09 1.81334502e-27 1.00773387e-09] [ 1.14426353e-09 -1.81334502e-27 -1.00773387e-09]] stress = [-4.75112833e-11 -1.31043671e-10 -3.47796040e-11 -6.18926440e-29 3.60055735e-11 7.02081808e-29] energy per atom = -21.878901596337666 =============================================== 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.