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 10:56:36 -153.435113 53.1375 BFGS: 1 10:56:36 -174.132709 47.0028 BFGS: 2 10:56:36 -181.455793 44.4459 BFGS: 3 10:56:37 -187.387115 42.3386 BFGS: 4 10:56:37 -193.402514 40.4611 BFGS: 5 10:56:37 -199.013843 38.6510 BFGS: 6 10:56:37 -204.320271 36.9197 BFGS: 7 10:56:37 -209.329636 35.2632 BFGS: 8 10:56:37 -214.055068 33.6806 BFGS: 9 10:56:37 -218.511307 32.1684 BFGS: 10 10:56:37 -222.712688 30.7233 BFGS: 11 10:56:37 -226.673296 29.3601 BFGS: 12 10:56:37 -230.403810 28.0583 BFGS: 13 10:56:38 -233.915628 26.8034 BFGS: 14 10:56:38 -237.229423 25.6078 BFGS: 15 10:56:38 -240.351839 24.4526 BFGS: 16 10:56:39 -243.294461 23.3479 BFGS: 17 10:56:39 -246.065753 22.2908 BFGS: 18 10:56:39 -248.675300 21.2804 BFGS: 19 10:56:39 -251.137416 20.3187 BFGS: 20 10:56:40 -253.451478 19.3914 BFGS: 21 10:56:40 -255.629326 18.5026 BFGS: 22 10:56:40 -257.679042 17.6506 BFGS: 23 10:56:41 -259.608436 16.8390 BFGS: 24 10:56:41 -261.423657 16.0559 BFGS: 25 10:56:41 -263.132173 15.3093 BFGS: 26 10:56:42 -264.740743 14.5887 BFGS: 27 10:56:42 -266.254381 13.8966 BFGS: 28 10:56:42 -267.678809 13.2316 BFGS: 29 10:56:42 -269.019350 12.5924 BFGS: 30 10:56:42 -270.280994 11.9778 BFGS: 31 10:56:42 -271.468433 11.3866 BFGS: 32 10:56:42 -272.586080 10.8176 BFGS: 33 10:56:43 -273.638285 10.2757 BFGS: 34 10:56:43 -274.630042 9.7484 BFGS: 35 10:56:43 -275.563844 9.2470 BFGS: 36 10:56:43 -276.442614 8.7654 BFGS: 37 10:56:44 -277.270873 8.3049 BFGS: 38 10:56:44 -278.051246 7.8479 BFGS: 39 10:56:44 -278.786385 7.4062 BFGS: 40 10:56:45 -279.478790 6.9791 BFGS: 41 10:56:45 -280.130849 6.5659 BFGS: 42 10:56:45 -280.744818 6.1660 BFGS: 43 10:56:46 -281.322807 5.7786 BFGS: 44 10:56:46 -281.866782 5.4032 BFGS: 45 10:56:47 -282.378566 5.0391 BFGS: 46 10:56:47 -282.859847 4.6859 BFGS: 47 10:56:47 -283.312181 4.3430 BFGS: 48 10:56:48 -283.736999 4.0098 BFGS: 49 10:56:48 -284.135611 3.6860 BFGS: 50 10:56:48 -284.509211 3.3711 BFGS: 51 10:56:49 -284.858885 3.0647 BFGS: 52 10:56:49 -285.185612 2.7664 BFGS: 53 10:56:50 -285.490270 2.4759 BFGS: 54 10:56:50 -285.773638 2.1929 BFGS: 55 10:56:50 -286.036406 1.9170 BFGS: 56 10:56:51 -286.279202 1.6541 BFGS: 57 10:56:51 -286.503188 1.3945 BFGS: 58 10:56:51 -286.709431 1.2494 BFGS: 59 10:56:52 -286.896915 1.3827 BFGS: 60 10:56:52 -287.065993 1.5018 BFGS: 61 10:56:53 -287.212613 1.6166 BFGS: 62 10:56:53 -287.338876 1.6865 BFGS: 63 10:56:54 -287.445983 1.7342 BFGS: 64 10:56:54 -287.535732 1.7600 BFGS: 65 10:56:55 -287.610104 1.7637 BFGS: 66 10:56:55 -287.670750 1.7456 BFGS: 67 10:56:56 -287.719545 1.7045 BFGS: 68 10:56:56 -287.758711 1.6392 BFGS: 69 10:56:57 -287.790872 1.5481 BFGS: 70 10:56:57 -287.819134 1.4285 BFGS: 71 10:56:58 -287.846922 1.2771 BFGS: 72 10:56:58 -287.877452 1.0897 BFGS: 73 10:56:58 -287.913219 0.8598 BFGS: 74 10:56:59 -287.956024 0.6627 BFGS: 75 10:56:59 -288.002709 0.4185 BFGS: 76 10:56:59 -288.022838 0.3205 BFGS: 77 10:57:00 -288.030063 0.1839 BFGS: 78 10:57:00 -288.032646 0.1356 BFGS: 79 10:57:00 -288.033743 0.1360 BFGS: 80 10:57:01 -288.034734 0.0880 BFGS: 81 10:57:01 -288.035106 0.0339 BFGS: 82 10:57:02 -288.035169 0.0114 BFGS: 83 10:57:02 -288.035173 0.0030 BFGS: 84 10:57:02 -288.035173 0.0005 BFGS: 85 10:57:02 -288.035173 0.0000 BFGS: 86 10:57:03 -288.035173 0.0000 BFGS: 87 10:57:03 -288.035173 0.0000 BFGS: 88 10:57:04 -288.035173 0.0000 BFGS: 89 10:57:04 -288.035173 0.0000 Minimization converged after 89 steps. Maximum force component: 1.59920825189214e-09 eV/Angstrom Maximum stress component: 7.042408495925217e-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 = [[0.00000000e+00 6.24874048e-32 4.03856707e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 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 2.10455620e-32 1.19429581e-01] [5.00000000e-01 8.10136759e-01 3.80570419e-01] [1.65142429e-34 6.89863241e-01 8.80570419e-01] [3.10136759e-01 5.00000000e-01 1.30570419e-01] [1.89863241e-01 1.62624797e-32 6.30570419e-01] [8.10136759e-01 6.26583779e-33 6.30570419e-01] [6.89863241e-01 5.00000000e-01 1.30570419e-01] [6.89863241e-01 4.12540847e-32 1.19429581e-01] [8.10136759e-01 5.00000000e-01 6.19429581e-01] [5.00000000e-01 3.10136759e-01 8.69429581e-01] [5.42220508e-33 1.89863241e-01 3.69429581e-01] [0.00000000e+00 3.10136759e-01 8.80570419e-01] [5.00000000e-01 1.89863241e-01 3.80570419e-01] [0.00000000e+00 1.43492468e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.62299937e-32] [1.46444909e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.24599293e-32 2.50000000e-01]] cellpar = Cell([[8.053091424879824, -7.740541075027162e-36, -6.656519013152132e-38], [-1.0736051693362291e-35, 8.053091424879824, -3.883534656395881e-18], [4.032629246604396e-37, -3.913549686933063e-18, 6.028167097726458]]) forces = [[ 6.35276899e-30 3.97048062e-30 -1.18884634e-30] [ 8.73505736e-30 9.52915349e-30 3.56653902e-30] [-6.35276899e-30 6.35276899e-30 3.56653902e-30] [-7.94096124e-30 1.58819225e-30 2.37769268e-30] [-9.92620155e-32 1.59920825e-09 9.21551555e-10] [-9.92620155e-32 -1.59920825e-09 9.21551555e-10] [-1.59920825e-09 -5.98032838e-28 9.21551555e-10] [ 1.59920825e-09 -5.98194139e-28 9.21551555e-10] [ 9.92620155e-32 1.59920825e-09 -9.21551555e-10] [ 9.92620155e-32 -1.59920825e-09 -9.21551555e-10] [ 1.59920825e-09 5.98305809e-28 -9.21551555e-10] [-1.59920825e-09 5.98194139e-28 -9.21551555e-10] [ 1.59920825e-09 5.98194139e-28 -9.21551555e-10] [-1.59920825e-09 5.98156916e-28 -9.21551555e-10] [-1.59920825e-09 -5.98367847e-28 9.21551555e-10] [ 1.59920825e-09 -5.98280993e-28 9.21551555e-10] [-1.24077519e-31 1.59920825e-09 9.21551555e-10] [-4.96310077e-32 -1.59920825e-09 9.21551555e-10] [ 9.92620155e-32 1.59920825e-09 -9.21551555e-10] [ 4.96310077e-32 -1.59920825e-09 -9.21551555e-10] [-1.27055380e-29 -6.35276899e-30 2.37769268e-30] [-7.94096124e-30 -3.17638450e-29 2.37769268e-30] [-1.70975621e-65 1.27055380e-29 -2.37769268e-30] [ 6.35276899e-30 -9.52915349e-30 -2.30338978e-30]] stress = [-7.04240850e-11 -7.04240850e-11 3.72800059e-11 -4.00734772e-28 -1.01562303e-33 -1.32901603e-51] energy per atom = -12.001465556281117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0