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 15:54:05 -402.355389 60.389107 BFGS: 1 15:54:06 -423.602070 58.940400 BFGS: 2 15:54:06 -434.721388 55.411280 BFGS: 3 15:54:07 -443.635496 52.646555 BFGS: 4 15:54:08 -452.227356 49.934444 BFGS: 5 15:54:08 -461.526214 46.322763 BFGS: 6 15:54:09 -471.997435 43.492848 BFGS: 7 15:54:10 -482.292148 39.736571 BFGS: 8 15:54:11 -492.279160 36.339340 BFGS: 9 15:54:11 -500.934105 33.378791 BFGS: 10 15:54:12 -508.204844 30.660911 BFGS: 11 15:54:13 -514.106292 28.672927 BFGS: 12 15:54:13 -519.314916 26.626426 BFGS: 13 15:54:14 -523.760116 25.036737 BFGS: 14 15:54:15 -527.909225 23.375478 BFGS: 15 15:54:15 -531.804123 21.848578 BFGS: 16 15:54:16 -535.631261 20.302468 BFGS: 17 15:54:17 -539.469544 18.736780 BFGS: 18 15:54:18 -543.267794 17.163570 BFGS: 19 15:54:19 -546.851572 15.661161 BFGS: 20 15:54:19 -550.280933 14.201055 BFGS: 21 15:54:20 -553.588035 13.264097 BFGS: 22 15:54:21 -556.781780 12.390170 BFGS: 23 15:54:22 -559.673343 11.603003 BFGS: 24 15:54:22 -562.198175 10.906826 BFGS: 25 15:54:23 -564.405356 10.291540 BFGS: 26 15:54:23 -566.345172 9.740955 BFGS: 27 15:54:24 -568.070833 9.247635 BFGS: 28 15:54:25 -569.626697 8.802614 BFGS: 29 15:54:25 -571.050831 8.403873 BFGS: 30 15:54:26 -572.375114 8.049509 BFGS: 31 15:54:26 -573.625617 7.716723 BFGS: 32 15:54:27 -574.827528 7.414636 BFGS: 33 15:54:28 -575.995572 7.131233 BFGS: 34 15:54:28 -577.144866 6.865288 BFGS: 35 15:54:29 -578.285956 6.606346 BFGS: 36 15:54:30 -579.427006 6.352237 BFGS: 37 15:54:31 -580.572484 6.100821 BFGS: 38 15:54:31 -581.722441 5.847377 BFGS: 39 15:54:32 -582.939011 5.628871 BFGS: 40 15:54:33 -584.267674 5.447137 BFGS: 41 15:54:33 -585.745921 5.310576 BFGS: 42 15:54:34 -587.411342 5.633351 BFGS: 43 15:54:35 -589.303595 6.540400 BFGS: 44 15:54:35 -591.385642 7.477979 BFGS: 45 15:54:36 -593.643673 8.432562 BFGS: 46 15:54:37 -596.151898 9.420160 BFGS: 47 15:54:37 -599.005866 10.467585 BFGS: 48 15:54:38 -602.322421 11.586044 BFGS: 49 15:54:39 -606.249567 12.777748 BFGS: 50 15:54:39 -610.934446 13.999257 BFGS: 51 15:54:40 -616.400857 15.087291 BFGS: 52 15:54:41 -622.123889 15.637776 BFGS: 53 15:54:42 -626.360109 15.070328 BFGS: 54 15:54:42 -628.350295 14.356955 BFGS: 55 15:54:43 -629.568270 14.071055 BFGS: 56 15:54:44 -630.681901 13.895963 BFGS: 57 15:54:44 -631.732620 13.763852 BFGS: 58 15:54:45 -632.739546 13.649222 BFGS: 59 15:54:46 -633.630944 13.529474 BFGS: 60 15:54:46 -634.435191 13.419576 BFGS: 61 15:54:47 -635.172682 13.300344 BFGS: 62 15:54:48 -635.861612 13.190803 BFGS: 63 15:54:48 -636.508795 13.060506 BFGS: 64 15:54:49 -637.125000 12.934740 BFGS: 65 15:54:50 -637.714176 12.806911 BFGS: 66 15:54:51 -638.281542 12.683859 BFGS: 67 15:54:51 -638.829339 12.547659 BFGS: 68 15:54:52 -639.360868 12.411912 BFGS: 69 15:54:53 -639.877015 12.265758 BFGS: 70 15:54:54 -640.380277 12.120929 BFGS: 71 15:54:54 -640.870935 11.969382 BFGS: 72 15:54:55 -641.350683 11.818120 BFGS: 73 15:54:55 -641.819653 11.665358 BFGS: 74 15:54:56 -642.278867 11.509498 BFGS: 75 15:54:57 -642.728774 11.348404 BFGS: 76 15:54:58 -643.169768 11.183597 BFGS: 77 15:54:58 -643.602072 11.013596 BFGS: 78 15:54:59 -644.026243 10.842263 BFGS: 79 15:54:59 -644.442107 10.670880 BFGS: 80 15:55:00 -644.850327 10.491618 BFGS: 81 15:55:01 -645.250746 10.311145 BFGS: 82 15:55:02 -645.643513 10.125986 BFGS: 83 15:55:02 -646.028900 9.949969 BFGS: 84 15:55:03 -646.406940 9.758709 BFGS: 85 15:55:04 -646.777791 9.571232 BFGS: 86 15:55:05 -647.141587 9.377004 BFGS: 87 15:55:06 -647.498089 9.176736 BFGS: 88 15:55:06 -647.847622 8.973462 BFGS: 89 15:55:07 -648.190011 8.766479 BFGS: 90 15:55:08 -648.525204 8.554950 BFGS: 91 15:55:08 -648.853477 8.344912 BFGS: 92 15:55:09 -649.174950 8.137455 BFGS: 93 15:55:09 -649.489664 7.925780 BFGS: 94 15:55:10 -649.797647 7.704784 BFGS: 95 15:55:11 -650.098903 7.480922 BFGS: 96 15:55:11 -650.393271 7.252442 BFGS: 97 15:55:12 -650.681093 7.025379 BFGS: 98 15:55:13 -650.962241 6.799515 BFGS: 99 15:55:13 -651.236794 6.567583 BFGS: 100 15:55:14 -651.504827 6.330821 BFGS: 101 15:55:15 -651.766604 6.099771 BFGS: 102 15:55:15 -652.021940 5.861818 BFGS: 103 15:55:16 -652.271060 5.623691 BFGS: 104 15:55:17 -652.513905 5.385991 BFGS: 105 15:55:18 -652.750595 5.151045 BFGS: 106 15:55:18 -652.980861 4.903858 BFGS: 107 15:55:19 -653.205026 4.661824 BFGS: 108 15:55:20 -653.422783 4.412404 BFGS: 109 15:55:20 -653.634526 4.166942 BFGS: 110 15:55:21 -653.839693 3.945852 BFGS: 111 15:55:22 -654.038644 3.884736 BFGS: 112 15:55:23 -654.230918 3.815833 BFGS: 113 15:55:23 -654.416740 3.738752 BFGS: 114 15:55:24 -654.595542 3.653046 BFGS: 115 15:55:24 -654.767609 3.557392 BFGS: 116 15:55:25 -654.932266 3.451560 BFGS: 117 15:55:25 -655.089846 3.337360 BFGS: 118 15:55:26 -655.239490 3.207762 BFGS: 119 15:55:27 -655.381163 3.063682 BFGS: 120 15:55:27 -655.513988 2.904043 BFGS: 121 15:55:28 -655.637900 2.726415 BFGS: 122 15:55:28 -655.751676 2.528700 BFGS: 123 15:55:29 -655.855112 2.302592 BFGS: 124 15:55:30 -655.946636 2.047066 BFGS: 125 15:55:30 -656.025560 1.756398 BFGS: 126 15:55:31 -656.089617 1.410065 BFGS: 127 15:55:32 -656.137119 0.951892 BFGS: 128 15:55:33 -656.159349 0.625760 BFGS: 129 15:55:33 -656.186278 0.353469 BFGS: 130 15:55:34 -656.220507 0.442375 BFGS: 131 15:55:35 -656.242531 0.519721 BFGS: 132 15:55:36 -656.258491 0.609272 BFGS: 133 15:55:36 -656.269868 0.676163 BFGS: 134 15:55:37 -656.278614 0.709272 BFGS: 135 15:55:37 -656.290987 0.689225 BFGS: 136 15:55:38 -656.307239 0.608280 BFGS: 137 15:55:39 -656.325806 0.459894 BFGS: 138 15:55:40 -656.342463 0.538672 BFGS: 139 15:55:40 -656.348523 0.451066 BFGS: 140 15:55:41 -656.353397 0.366332 BFGS: 141 15:55:42 -656.357676 0.292302 BFGS: 142 15:55:42 -656.361848 0.165851 BFGS: 143 15:55:43 -656.364379 0.151735 BFGS: 144 15:55:44 -656.365378 0.114611 BFGS: 145 15:55:45 -656.365832 0.067342 BFGS: 146 15:55:45 -656.366156 0.062964 BFGS: 147 15:55:46 -656.366488 0.085734 BFGS: 148 15:55:46 -656.366784 0.083490 BFGS: 149 15:55:47 -656.366953 0.056995 BFGS: 150 15:55:48 -656.367011 0.030035 BFGS: 151 15:55:48 -656.367030 0.023549 BFGS: 152 15:55:49 -656.367040 0.012850 BFGS: 153 15:55:50 -656.367046 0.005302 BFGS: 154 15:55:50 -656.367048 0.002850 BFGS: 155 15:55:51 -656.367048 0.001276 BFGS: 156 15:55:52 -656.367048 0.000377 BFGS: 157 15:55:52 -656.367048 0.000159 BFGS: 158 15:55:53 -656.367048 0.000085 BFGS: 159 15:55:54 -656.367048 0.000067 BFGS: 160 15:55:54 -656.367048 0.000068 BFGS: 161 15:55:55 -656.367048 0.000054 BFGS: 162 15:55:56 -656.367048 0.000040 BFGS: 163 15:55:56 -656.367048 0.000025 BFGS: 164 15:55:57 -656.367048 0.000012 BFGS: 165 15:55:58 -656.367048 0.000007 BFGS: 166 15:55:58 -656.367048 0.000003 BFGS: 167 15:55:59 -656.367048 0.000001 BFGS: 168 15:56:00 -656.367048 0.000001 BFGS: 169 15:56:00 -656.367048 0.000000 BFGS: 170 15:56:01 -656.367048 0.000000 BFGS: 171 15:56:02 -656.367048 0.000000 BFGS: 172 15:56:02 -656.367048 0.000000 BFGS: 173 15:56:03 -656.367048 0.000000 BFGS: 174 15:56:04 -656.367048 0.000000 BFGS: 175 15:56:04 -656.367048 0.000000 BFGS: 176 15:56:05 -656.367048 0.000000 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.