element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 14:48:06 -36.941967 0.321676 BFGS: 1 14:48:07 -36.956852 0.289319 BFGS: 2 14:48:07 -37.020381 0.137461 BFGS: 3 14:48:07 -37.021816 0.136474 BFGS: 4 14:48:07 -37.038145 0.119656 BFGS: 5 14:48:08 -37.040535 0.115396 BFGS: 6 14:48:08 -37.054706 0.109548 BFGS: 7 14:48:08 -37.066682 0.100811 BFGS: 8 14:48:08 -37.075126 0.076354 BFGS: 9 14:48:08 -37.078795 0.100380 BFGS: 10 14:48:08 -37.080459 0.101073 BFGS: 11 14:48:08 -37.082864 0.081963 BFGS: 12 14:48:08 -37.084264 0.067659 BFGS: 13 14:48:08 -37.086531 0.097597 BFGS: 14 14:48:08 -37.089727 0.115799 BFGS: 15 14:48:09 -37.094248 0.109363 BFGS: 16 14:48:09 -37.098021 0.081330 BFGS: 17 14:48:09 -37.100071 0.056055 BFGS: 18 14:48:09 -37.101050 0.053453 BFGS: 19 14:48:09 -37.101819 0.044339 BFGS: 20 14:48:09 -37.102422 0.045977 BFGS: 21 14:48:09 -37.102754 0.047564 BFGS: 22 14:48:09 -37.102993 0.048289 BFGS: 23 14:48:09 -37.103388 0.048291 BFGS: 24 14:48:09 -37.104182 0.046640 BFGS: 25 14:48:10 -37.105534 0.049994 BFGS: 26 14:48:10 -37.107182 0.063656 BFGS: 27 14:48:10 -37.108533 0.066463 BFGS: 28 14:48:10 -37.109532 0.057737 BFGS: 29 14:48:10 -37.110316 0.040615 BFGS: 30 14:48:10 -37.110870 0.020806 BFGS: 31 14:48:11 -37.111090 0.017960 BFGS: 32 14:48:11 -37.111132 0.018153 BFGS: 33 14:48:11 -37.111145 0.018184 BFGS: 34 14:48:11 -37.111174 0.018175 BFGS: 35 14:48:11 -37.111244 0.017963 BFGS: 36 14:48:11 -37.111417 0.017063 BFGS: 37 14:48:11 -37.111786 0.025943 BFGS: 38 14:48:11 -37.112399 0.030388 BFGS: 39 14:48:11 -37.113018 0.022454 BFGS: 40 14:48:11 -37.113263 0.008399 BFGS: 41 14:48:12 -37.113302 0.002400 BFGS: 42 14:48:12 -37.113304 0.002613 BFGS: 43 14:48:12 -37.113304 0.002625 BFGS: 44 14:48:12 -37.113305 0.002617 BFGS: 45 14:48:12 -37.113308 0.002542 BFGS: 46 14:48:12 -37.113314 0.002266 BFGS: 47 14:48:12 -37.113326 0.001820 BFGS: 48 14:48:12 -37.113345 0.001977 BFGS: 49 14:48:12 -37.113361 0.002328 BFGS: 50 14:48:13 -37.113366 0.002260 BFGS: 51 14:48:13 -37.113367 0.002151 BFGS: 52 14:48:13 -37.113367 0.002113 BFGS: 53 14:48:13 -37.113367 0.002047 BFGS: 54 14:48:14 -37.113368 0.001938 BFGS: 55 14:48:14 -37.113371 0.001741 BFGS: 56 14:48:14 -37.113376 0.001418 BFGS: 57 14:48:14 -37.113385 0.001006 BFGS: 58 14:48:14 -37.113397 0.000851 BFGS: 59 14:48:14 -37.113404 0.000575 BFGS: 60 14:48:14 -37.113406 0.000150 BFGS: 61 14:48:14 -37.113406 0.000017 BFGS: 62 14:48:14 -37.113406 0.000001 BFGS: 63 14:48:15 -37.113406 0.000000 BFGS: 64 14:48:15 -37.113406 0.000000 BFGS: 65 14:48:15 -37.113406 0.000000 Minimization converged after 65 steps. Maximum force component: 4.51753640051678e-09 eV/Angstrom Maximum stress component: 1.807955490238557e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.92889705e-32 0.00000000e+00 0.00000000e+00] [8.04930704e-16 2.05410594e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.59624378e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.52789820e-16 7.91472382e-01 2.50000000e-01] [5.00000000e-01 2.91472382e-01 2.50000000e-01] [6.03702323e-16 2.08527618e-01 7.50000000e-01] [5.00000000e-01 7.08527618e-01 7.50000000e-01] [2.45151559e-01 6.35006849e-01 1.96809246e-01] [7.54848441e-01 6.35006849e-01 3.03190754e-01] [7.45151559e-01 1.35006849e-01 1.96809246e-01] [2.54848441e-01 1.35006849e-01 3.03190754e-01] [7.54848441e-01 3.64993151e-01 8.03190754e-01] [2.45151559e-01 3.64993151e-01 6.96809246e-01] [2.54848441e-01 8.64993151e-01 8.03190754e-01] [7.45151559e-01 8.64993151e-01 6.96809246e-01] [1.25232248e-01 1.10525188e-01 6.87993796e-01] [8.74767752e-01 1.10525188e-01 8.12006204e-01] [6.25232248e-01 6.10525188e-01 6.87993796e-01] [3.74767752e-01 6.10525188e-01 8.12006204e-01] [8.74767752e-01 8.89474812e-01 3.12006204e-01] [1.25232248e-01 8.89474812e-01 1.87993796e-01] [3.74767752e-01 3.89474812e-01 3.12006204e-01] [6.25232248e-01 3.89474812e-01 1.87993796e-01]] cellpar = Cell([[8.82737770945799, -3.2500778624843403e-19, 0.09635654872292876], [-1.8178717157809019e-19, 4.84036054947834, 3.0682854147601047e-19], [-5.450094677249509, 7.017353378090071e-19, 7.958508343080151]]) forces = [[-1.40786747e-30 -4.77296401e-31 7.75268023e-31] [ 3.58511982e-50 -9.54592801e-31 -6.05112602e-50] [ 1.51667330e-30 5.96620501e-32 -7.74080337e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.23003156e-28 -3.25196955e-09 -2.06131563e-28] [ 1.23111962e-28 -3.25196955e-09 -2.06130375e-28] [-1.22643149e-28 3.25196955e-09 2.06086078e-28] [-1.22601521e-28 3.25196955e-09 2.06185362e-28] [ 3.40671937e-09 -4.51753640e-09 1.12787246e-09] [-3.40671937e-09 -4.51753640e-09 -1.12787246e-09] [ 3.40671937e-09 -4.51753640e-09 1.12787246e-09] [-3.40671937e-09 -4.51753640e-09 -1.12787246e-09] [-3.40671937e-09 4.51753640e-09 -1.12787246e-09] [ 3.40671937e-09 4.51753640e-09 1.12787246e-09] [-3.40671937e-09 4.51753640e-09 -1.12787246e-09] [ 3.40671937e-09 4.51753640e-09 1.12787246e-09] [ 1.10853894e-09 -3.25699843e-09 2.96998952e-09] [-1.10853894e-09 -3.25699843e-09 -2.96998952e-09] [ 1.10853894e-09 -3.25699843e-09 2.96998952e-09] [-1.10853894e-09 -3.25699843e-09 -2.96998952e-09] [-1.10853894e-09 3.25699843e-09 -2.96998952e-09] [ 1.10853894e-09 3.25699843e-09 2.96998952e-09] [-1.10853894e-09 3.25699843e-09 -2.96998952e-09] [ 1.10853894e-09 3.25699843e-09 2.96998952e-09]] stress = [-1.69105113e-10 -8.67611286e-11 -1.80795549e-10 1.92713743e-26 1.28132924e-10 -6.52382697e-30] energy per atom = -1.5463919269643285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.