element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4868', '0.34394406'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.34394406 0.34394406 0.34394406] [0. 0. 0. ]] spacegroup = 205 cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]] ========================================= Step Time Energy fmax BFGS: 0 16:24:13 -141.634166 13.260075 BFGS: 1 16:24:14 -143.636110 13.080300 BFGS: 2 16:24:14 -145.605627 12.862319 BFGS: 3 16:24:14 -147.537110 12.602673 BFGS: 4 16:24:14 -149.425472 12.313816 BFGS: 5 16:24:14 -151.265210 11.959523 BFGS: 6 16:24:14 -153.046712 11.551301 BFGS: 7 16:24:14 -154.761946 11.084336 BFGS: 8 16:24:14 -156.402200 10.553376 BFGS: 9 16:24:14 -157.958070 9.952679 BFGS: 10 16:24:14 -159.419492 9.275943 BFGS: 11 16:24:14 -160.776908 8.549436 BFGS: 12 16:24:15 -162.022371 7.700333 BFGS: 13 16:24:15 -163.142244 6.752684 BFGS: 14 16:24:15 -164.131697 5.751670 BFGS: 15 16:24:15 -164.999260 4.588932 BFGS: 16 16:24:15 -165.772834 3.324620 BFGS: 17 16:24:15 -166.543146 2.156709 BFGS: 18 16:24:15 -167.404576 3.111930 BFGS: 19 16:24:15 -168.966340 4.500576 BFGS: 20 16:24:15 -171.063729 5.772935 BFGS: 21 16:24:15 -173.695395 6.939940 BFGS: 22 16:24:16 -176.851204 7.984767 BFGS: 23 16:24:16 -180.517214 8.881178 BFGS: 24 16:24:16 -184.683083 9.606617 BFGS: 25 16:24:16 -189.315500 10.096983 BFGS: 26 16:24:16 -194.366099 10.207665 BFGS: 27 16:24:16 -198.910417 10.004218 BFGS: 28 16:24:16 -203.410835 9.004074 BFGS: 29 16:24:16 -207.564875 8.609251 BFGS: 30 16:24:17 -210.585978 8.018617 BFGS: 31 16:24:17 -211.226757 6.179357 BFGS: 32 16:24:17 -211.742852 6.468525 BFGS: 33 16:24:17 -211.824972 6.382630 BFGS: 34 16:24:17 -212.008615 5.956887 BFGS: 35 16:24:17 -212.319052 4.912112 BFGS: 36 16:24:17 -212.787370 3.516648 BFGS: 37 16:24:17 -213.208855 2.849843 BFGS: 38 16:24:17 -213.404722 0.516310 BFGS: 39 16:24:17 -213.415486 0.092910 BFGS: 40 16:24:17 -213.415808 0.003185 BFGS: 41 16:24:17 -213.415808 0.000217 BFGS: 42 16:24:17 -213.415808 0.000000 BFGS: 43 16:24:17 -213.415808 0.000000 Minimization converged after 43 steps. Maximum force component: 1.4557908079766678e-11 eV/Angstrom Maximum stress component: 7.877216694636245e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.10870127e-52 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.9238417458013872, 1.1915565499031464e-35, 0.0], [1.519503722973331e-35, 3.9238417458013872, 0.0], [0.0, 0.0, 3.9238417458013872]]) forces = [[ 1.45579081e-11 1.45579081e-11 1.45579081e-11] [-1.45579081e-11 -1.45579081e-11 1.45579081e-11] [-1.45579081e-11 1.45579081e-11 -1.45579081e-11] [ 1.45579081e-11 -1.45579081e-11 -1.45579081e-11] [-1.45579081e-11 -1.45579081e-11 -1.45579081e-11] [ 1.45579081e-11 1.45579081e-11 -1.45579081e-11] [ 1.45579081e-11 -1.45579081e-11 1.45579081e-11] [-1.45579081e-11 1.45579081e-11 1.45579081e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [7.87721669e-12 7.87721669e-12 7.87721669e-12 0.00000000e+00 0.00000000e+00 6.40453318e-33] energy per atom = -17.784650662588852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cP12_205_c_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.