element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_hP14_164_abd_di_d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6293', '1.2106301', '0.65585836', '0.96234313', '0.19758957', '0.17744247', '0.29247735'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.65585836] [0.33333333 0.66666667 0.96234313] [0.17744247 0.82255753 0.29247735] [0.33333333 0.66666667 0.19758957]] spacegroup = 164 cell = [[5.6293, 0, 0], [-2.81465, 4.8751168055237, 0], [0, 0, 6.815]] ========================================= Step Time Energy fmax BFGS: 0 10:23:34 -55.605432 27.5837 BFGS: 1 10:23:34 -61.042811 19.2416 BFGS: 2 10:23:34 -63.810192 11.6998 BFGS: 3 10:23:34 -65.136195 7.3924 BFGS: 4 10:23:34 -66.422118 5.3169 BFGS: 5 10:23:34 -67.501003 3.8500 BFGS: 6 10:23:34 -68.417205 2.7300 BFGS: 7 10:23:34 -69.186713 1.8368 BFGS: 8 10:23:34 -69.821734 1.5739 BFGS: 9 10:23:34 -70.335834 1.8795 BFGS: 10 10:23:34 -70.750812 2.1009 BFGS: 11 10:23:34 -71.084960 2.2381 BFGS: 12 10:23:34 -71.366410 2.3145 BFGS: 13 10:23:34 -71.638154 2.3564 BFGS: 14 10:23:34 -71.913321 2.3979 BFGS: 15 10:23:34 -72.194320 2.4329 BFGS: 16 10:23:34 -72.481193 2.4675 BFGS: 17 10:23:34 -72.772156 2.4972 BFGS: 18 10:23:34 -73.064516 2.5352 BFGS: 19 10:23:34 -73.354253 2.5492 BFGS: 20 10:23:34 -73.639702 2.6550 BFGS: 21 10:23:34 -73.917633 2.7245 BFGS: 22 10:23:34 -74.186134 2.7619 BFGS: 23 10:23:34 -74.444484 2.7698 BFGS: 24 10:23:34 -74.694061 2.7560 BFGS: 25 10:23:34 -74.937219 2.7146 BFGS: 26 10:23:34 -75.176274 2.6578 BFGS: 27 10:23:34 -75.414442 2.7257 BFGS: 28 10:23:34 -75.653362 2.8516 BFGS: 29 10:23:34 -75.894563 2.9255 BFGS: 30 10:23:34 -76.138450 2.9421 BFGS: 31 10:23:34 -76.384443 2.9024 BFGS: 32 10:23:34 -76.631387 2.8132 BFGS: 33 10:23:34 -76.878151 2.6759 BFGS: 34 10:23:34 -77.123317 2.4973 BFGS: 35 10:23:34 -77.364563 2.2874 BFGS: 36 10:23:34 -77.601430 2.0524 BFGS: 37 10:23:34 -77.833101 1.8016 BFGS: 38 10:23:34 -78.059253 1.5440 BFGS: 39 10:23:34 -78.280166 1.3504 BFGS: 40 10:23:34 -78.498047 1.3028 BFGS: 41 10:23:34 -78.711232 1.2824 BFGS: 42 10:23:35 -78.925458 1.2804 BFGS: 43 10:23:35 -79.141413 1.4936 BFGS: 44 10:23:35 -79.361413 1.7445 BFGS: 45 10:23:35 -79.587378 1.9972 BFGS: 46 10:23:35 -79.821475 2.2532 BFGS: 47 10:23:35 -80.078649 2.5031 BFGS: 48 10:23:35 -80.382014 2.7420 BFGS: 49 10:23:35 -80.713862 2.9371 BFGS: 50 10:23:35 -81.072073 3.0821 BFGS: 51 10:23:35 -81.464666 3.1792 BFGS: 52 10:23:35 -81.903013 3.2473 BFGS: 53 10:23:35 -82.403147 3.2813 BFGS: 54 10:23:35 -82.987037 3.3012 BFGS: 55 10:23:35 -83.691026 3.4770 BFGS: 56 10:23:35 -84.574341 4.1232 BFGS: 57 10:23:35 -85.738747 4.9950 BFGS: 58 10:23:35 -87.370545 6.2058 BFGS: 59 10:23:35 -89.726873 7.9194 BFGS: 60 10:23:35 -92.630477 9.8777 BFGS: 61 10:23:35 -96.133723 11.8173 BFGS: 62 10:23:35 -100.142889 12.9310 BFGS: 63 10:23:35 -104.141221 11.0139 BFGS: 64 10:23:35 -106.717891 6.6362 BFGS: 65 10:23:35 -107.438849 7.0722 BFGS: 66 10:23:35 -108.152724 6.5969 BFGS: 67 10:23:35 -108.839374 6.0845 BFGS: 68 10:23:35 -109.481556 5.2883 BFGS: 69 10:23:35 -110.087974 4.7500 BFGS: 70 10:23:35 -110.621238 4.1412 BFGS: 71 10:23:35 -111.107705 3.5332 BFGS: 72 10:23:35 -111.522717 2.9916 BFGS: 73 10:23:35 -111.878165 2.5222 BFGS: 74 10:23:35 -112.162944 2.0834 BFGS: 75 10:23:35 -112.383585 1.6949 BFGS: 76 10:23:35 -112.542301 1.3510 BFGS: 77 10:23:35 -112.649308 1.0418 BFGS: 78 10:23:35 -112.717669 0.7642 BFGS: 79 10:23:35 -112.766144 0.6766 BFGS: 80 10:23:35 -112.811781 0.8339 BFGS: 81 10:23:35 -112.861504 0.8824 BFGS: 82 10:23:35 -112.914278 0.8114 BFGS: 83 10:23:36 -112.960620 0.7223 BFGS: 84 10:23:36 -112.990356 0.4802 BFGS: 85 10:23:36 -112.994460 0.2498 BFGS: 86 10:23:36 -112.995628 0.0661 BFGS: 87 10:23:36 -112.995846 0.0273 BFGS: 88 10:23:36 -112.995924 0.0244 BFGS: 89 10:23:36 -112.995961 0.0196 BFGS: 90 10:23:36 -112.995986 0.0128 BFGS: 91 10:23:36 -112.995983 0.0136 BFGS: 92 10:23:36 -112.996003 0.0052 BFGS: 93 10:23:36 -112.996005 0.0038 BFGS: 94 10:23:36 -112.996007 0.0007 BFGS: 95 10:23:36 -112.996007 0.0001 BFGS: 96 10:23:36 -112.996007 0.0000 BFGS: 97 10:23:36 -112.996007 0.0000 BFGS: 98 10:23:36 -112.996007 0.0000 BFGS: 99 10:23:36 -112.996007 0.0000 BFGS: 100 10:23:36 -112.996007 0.0000 BFGS: 101 10:23:36 -112.996007 0.0000 BFGS: 102 10:23:36 -112.996007 0.0000 BFGS: 103 10:23:36 -112.996007 0.0000 BFGS: 104 10:23:36 -112.996007 0.0000 BFGS: 105 10:23:36 -112.996007 0.0000 BFGS: 106 10:23:36 -112.996007 0.0000 Minimization converged after 106 steps. Maximum force component: 8.098557354542296e-09 eV/Angstrom Maximum stress component: 1.598779114356926e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.64723315] [0.66666667 0.33333333 0.35276685] [0.33333333 0.66666667 0.92750891] [0.66666667 0.33333333 0.07249109] [0.23768176 0.76231824 0.34105 ] [0.23768176 0.47536352 0.34105 ] [0.52463648 0.76231824 0.34105 ] [0.76231824 0.23768176 0.65895 ] [0.47536352 0.23768176 0.65895 ] [0.76231824 0.52463648 0.65895 ] [0.33333333 0.66666667 0.14372479] [0.66666667 0.33333333 0.85627521]] cellpar = Cell([[4.574988921171102, 4.0086540288665205e-17, 4.9542364341529064e-36], [-2.287494460585551, 3.962056627766537, -1.5310301700437704e-37], [-2.5280173392482383e-36, 9.441372107908132e-36, 8.050158524177569]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.21053489e-30 -3.12551158e-30 2.13365307e-09] [ 1.80451495e-30 1.04183719e-30 -2.13365307e-09] [-3.00752492e-31 2.60459298e-31 -8.09855735e-09] [ 3.00752492e-31 -2.60459298e-31 8.09855735e-09] [ 1.45799116e-09 -8.41771589e-10 -5.44916801e-11] [-1.83833810e-25 1.68354318e-09 -5.44916801e-11] [-1.45799116e-09 -8.41771589e-10 -5.44916801e-11] [-1.45799116e-09 8.41771589e-10 5.44916801e-11] [ 1.45799116e-09 8.41771589e-10 5.44916801e-11] [-5.26875736e-26 -1.68354318e-09 5.44916801e-11] [ 3.45865366e-30 -1.56275579e-30 4.99639338e-09] [-1.80451495e-30 2.08367439e-30 -4.99639338e-09]] stress = [ 9.92728094e-12 9.92728094e-12 -1.59877911e-10 -4.12215267e-33 -7.13977786e-33 -4.50140586e-27] energy per atom = -8.071143359088584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0