element(s): ['Ce', 'O', 'Si'] AFLOW prototype label: AB4C_tI24_141_a_h_b Parameter names: ['a', 'c/a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.078', '0.88573043', '0.071973665', '0.20545676'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82197367 0.33045676] [0. 0. 0.5 ]] spacegroup = 141 cell = [[7.078, 0, 0], [0, 7.078, 0], [0, 0, 6.2692]] ========================================= Step Time Energy fmax BFGS: 0 16:02:12 -153.435113 53.137542 BFGS: 1 16:02:12 -174.132709 47.002817 BFGS: 2 16:02:12 -181.455793 44.445924 BFGS: 3 16:02:12 -187.387115 42.338603 BFGS: 4 16:02:12 -193.402514 40.461052 BFGS: 5 16:02:12 -199.013843 38.651015 BFGS: 6 16:02:12 -204.320271 36.919654 BFGS: 7 16:02:12 -209.329636 35.263246 BFGS: 8 16:02:12 -214.055068 33.680636 BFGS: 9 16:02:12 -218.511307 32.168416 BFGS: 10 16:02:12 -222.712688 30.723285 BFGS: 11 16:02:12 -226.673296 29.360089 BFGS: 12 16:02:12 -230.403810 28.058284 BFGS: 13 16:02:13 -233.915628 26.803379 BFGS: 14 16:02:13 -237.229423 25.607821 BFGS: 15 16:02:13 -240.351839 24.452605 BFGS: 16 16:02:13 -243.294461 23.347865 BFGS: 17 16:02:13 -246.065753 22.290775 BFGS: 18 16:02:13 -248.675300 21.280402 BFGS: 19 16:02:13 -251.137416 20.318706 BFGS: 20 16:02:13 -253.451478 19.391377 BFGS: 21 16:02:13 -255.629326 18.502554 BFGS: 22 16:02:13 -257.679042 17.650633 BFGS: 23 16:02:13 -259.608436 16.839045 BFGS: 24 16:02:13 -261.423657 16.055860 BFGS: 25 16:02:13 -263.132173 15.309265 BFGS: 26 16:02:13 -264.740743 14.588745 BFGS: 27 16:02:13 -266.254381 13.896585 BFGS: 28 16:02:13 -267.678809 13.231566 BFGS: 29 16:02:13 -269.019350 12.592399 BFGS: 30 16:02:13 -270.280994 11.977817 BFGS: 31 16:02:13 -271.468433 11.386598 BFGS: 32 16:02:13 -272.586080 10.817573 BFGS: 33 16:02:13 -273.638285 10.275664 BFGS: 34 16:02:13 -274.630042 9.748446 BFGS: 35 16:02:13 -275.563844 9.247022 BFGS: 36 16:02:13 -276.442614 8.765440 BFGS: 37 16:02:13 -277.270873 8.304878 BFGS: 38 16:02:13 -278.051246 7.847868 BFGS: 39 16:02:13 -278.786385 7.406166 BFGS: 40 16:02:13 -279.478790 6.979080 BFGS: 41 16:02:13 -280.130849 6.565908 BFGS: 42 16:02:13 -280.744818 6.165966 BFGS: 43 16:02:13 -281.322807 5.778601 BFGS: 44 16:02:13 -281.866782 5.403191 BFGS: 45 16:02:13 -282.378566 5.039147 BFGS: 46 16:02:14 -282.859847 4.685913 BFGS: 47 16:02:14 -283.312181 4.342968 BFGS: 48 16:02:14 -283.736999 4.009818 BFGS: 49 16:02:14 -284.135611 3.686002 BFGS: 50 16:02:14 -284.509211 3.371089 BFGS: 51 16:02:14 -284.858885 3.064676 BFGS: 52 16:02:14 -285.185612 2.766389 BFGS: 53 16:02:14 -285.490270 2.475886 BFGS: 54 16:02:14 -285.773638 2.192852 BFGS: 55 16:02:14 -286.036406 1.917004 BFGS: 56 16:02:14 -286.279202 1.654097 BFGS: 57 16:02:14 -286.503188 1.394535 BFGS: 58 16:02:14 -286.709431 1.249372 BFGS: 59 16:02:14 -286.896915 1.382696 BFGS: 60 16:02:14 -287.065993 1.501846 BFGS: 61 16:02:14 -287.212613 1.616559 BFGS: 62 16:02:14 -287.338876 1.686458 BFGS: 63 16:02:14 -287.445983 1.734184 BFGS: 64 16:02:14 -287.535732 1.759976 BFGS: 65 16:02:14 -287.610104 1.763709 BFGS: 66 16:02:14 -287.670750 1.745576 BFGS: 67 16:02:14 -287.719545 1.704454 BFGS: 68 16:02:14 -287.758711 1.639221 BFGS: 69 16:02:14 -287.790872 1.548102 BFGS: 70 16:02:14 -287.819134 1.428523 BFGS: 71 16:02:14 -287.846922 1.277115 BFGS: 72 16:02:14 -287.877452 1.089653 BFGS: 73 16:02:15 -287.913219 0.859766 BFGS: 74 16:02:15 -287.956024 0.662710 BFGS: 75 16:02:15 -288.002709 0.418495 BFGS: 76 16:02:15 -288.022838 0.320549 BFGS: 77 16:02:15 -288.030063 0.183891 BFGS: 78 16:02:15 -288.032646 0.135602 BFGS: 79 16:02:15 -288.033743 0.136044 BFGS: 80 16:02:15 -288.034734 0.088018 BFGS: 81 16:02:15 -288.035106 0.033899 BFGS: 82 16:02:15 -288.035169 0.011437 BFGS: 83 16:02:15 -288.035173 0.002991 BFGS: 84 16:02:15 -288.035173 0.000532 BFGS: 85 16:02:15 -288.035173 0.000048 BFGS: 86 16:02:15 -288.035173 0.000010 BFGS: 87 16:02:16 -288.035173 0.000001 BFGS: 88 16:02:16 -288.035173 0.000000 BFGS: 89 16:02:16 -288.035173 0.000000 Minimization converged after 89 steps. Maximum force component: 1.5991959424383511e-09 eV/Angstrom Maximum stress component: 7.042154838019274e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[1.35642613e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.03643708e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 8.10136759e-01 3.69429581e-01] [5.00000000e-01 6.89863241e-01 8.69429581e-01] [1.89863241e-01 5.00000000e-01 6.19429581e-01] [3.10136759e-01 2.40110730e-32 1.19429581e-01] [5.00000000e-01 8.10136759e-01 3.80570419e-01] [2.71691295e-33 6.89863241e-01 8.80570419e-01] [3.10136759e-01 5.00000000e-01 1.30570419e-01] [1.89863241e-01 0.00000000e+00 6.30570419e-01] [8.10136759e-01 9.18351798e-33 6.30570419e-01] [6.89863241e-01 5.00000000e-01 1.30570419e-01] [6.89863241e-01 0.00000000e+00 1.19429581e-01] [8.10136759e-01 5.00000000e-01 6.19429581e-01] [5.00000000e-01 3.10136759e-01 8.69429581e-01] [0.00000000e+00 1.89863241e-01 3.69429581e-01] [0.00000000e+00 3.10136759e-01 8.80570419e-01] [5.00000000e-01 1.89863241e-01 3.80570419e-01] [7.52185781e-33 7.27028506e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.04472627e-32] [3.15240406e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.72190962e-33 2.50000000e-01]] cellpar = Cell([[8.053091424879826, 1.1557118189950923e-35, -6.214206435696711e-37], [-6.821289128812422e-36, 8.053091424879824, 3.508487146204451e-17], [-1.6468733316499346e-36, 3.352529478291601e-17, 6.028167097726459]]) forces = [[ 3.87890152e-66 -6.35276899e-30 5.49841432e-30] [ 2.77933643e-30 -7.94096124e-31 4.75538535e-30] [ 9.74365490e-67 -1.98350958e-47 -3.56653902e-30] [ 3.97048062e-30 -3.96701916e-47 -7.13307803e-30] [-4.96310077e-32 1.59919594e-09 9.21541259e-10] [ 7.44465116e-32 -1.59919594e-09 9.21541259e-10] [-1.59919594e-09 5.12487387e-27 9.21541259e-10] [ 1.59919594e-09 5.12512202e-27 9.21541259e-10] [-4.96310077e-32 1.59919594e-09 -9.21541259e-10] [-4.96310077e-32 -1.59919594e-09 -9.21541259e-10] [ 1.59919594e-09 -5.12517166e-27 -9.21541259e-10] [-1.59919594e-09 -5.12522129e-27 -9.21541259e-10] [ 1.59919594e-09 -5.12504758e-27 -9.21541259e-10] [-1.59919594e-09 -5.12484905e-27 -9.21541259e-10] [-1.59919594e-09 5.12482424e-27 9.21541259e-10] [ 1.59919594e-09 5.12487387e-27 9.21541259e-10] [-1.60634437e-45 1.59919594e-09 9.21541259e-10] [ 1.10282093e-45 -1.59919594e-09 9.21541259e-10] [-4.96310077e-32 1.59919594e-09 -9.21541259e-10] [-4.96310077e-32 -1.59919594e-09 -9.21541259e-10] [-2.29155634e-65 2.85874605e-29 -4.75538535e-30] [-6.35276899e-30 -4.28811907e-29 -5.94423169e-30] [-1.27055380e-29 1.98524031e-29 4.75538535e-30] [-3.17638450e-30 -6.35276899e-30 3.26932743e-30]] stress = [-7.04215484e-11 -7.04215484e-11 3.72825504e-11 4.39329648e-27 2.53905757e-34 2.11826863e-50] energy per atom = -12.001465556281124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0