element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -174.976891 1.709410 BFGS: 1 17:12:32 -175.349777 0.805196 BFGS: 2 17:12:32 -175.464094 0.544441 BFGS: 3 17:12:32 -175.500330 0.569635 BFGS: 4 17:12:32 -175.543585 0.531376 BFGS: 5 17:12:32 -175.550555 0.498516 BFGS: 6 17:12:32 -175.564907 0.421462 BFGS: 7 17:12:32 -175.579733 0.343542 BFGS: 8 17:12:32 -175.594138 0.283769 BFGS: 9 17:12:33 -175.607890 0.252630 BFGS: 10 17:12:33 -175.620066 0.193030 BFGS: 11 17:12:33 -175.629476 0.112344 BFGS: 12 17:12:33 -175.634390 0.056298 BFGS: 13 17:12:33 -175.634966 0.039101 BFGS: 14 17:12:34 -175.635222 0.037917 BFGS: 15 17:12:34 -175.635277 0.036388 BFGS: 16 17:12:34 -175.635565 0.029301 BFGS: 17 17:12:35 -175.636031 0.040929 BFGS: 18 17:12:35 -175.637004 0.055194 BFGS: 19 17:12:35 -175.638118 0.049423 BFGS: 20 17:12:36 -175.638787 0.022583 BFGS: 21 17:12:36 -175.638923 0.004467 BFGS: 22 17:12:36 -175.638932 0.000328 BFGS: 23 17:12:36 -175.638932 0.000071 BFGS: 24 17:12:37 -175.638932 0.000019 BFGS: 25 17:12:37 -175.638932 0.000004 BFGS: 26 17:12:37 -175.638932 0.000000 BFGS: 27 17:12:38 -175.638932 0.000000 BFGS: 28 17:12:38 -175.638932 0.000000 Minimization converged after 28 steps. Maximum force component: 2.2418926784451012e-10 eV/Angstrom Maximum stress component: 3.458262765695192e-11 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 = [[0.00000000e+00 9.81822591e-33 8.80870188e-01] [5.00000000e-01 5.00000000e-01 3.80870188e-01] [0.00000000e+00 5.00000000e-01 1.30870188e-01] [5.00000000e-01 0.00000000e+00 6.30870188e-01] [5.00000000e-01 0.00000000e+00 8.69129812e-01] [1.19575402e-33 5.00000000e-01 3.69129812e-01] [5.00000000e-01 5.00000000e-01 6.19129812e-01] [0.00000000e+00 1.26818751e-32 1.19129812e-01] [2.72393000e-01 7.27607000e-01 7.84492099e-17] [2.27607000e-01 7.72393000e-01 5.00000000e-01] [2.72393000e-01 7.72393000e-01 2.50000000e-01] [2.27607000e-01 7.27607000e-01 7.50000000e-01] [7.72393000e-01 2.27607000e-01 5.00000000e-01] [7.27607000e-01 2.72393000e-01 7.84492099e-17] [7.72393000e-01 2.72393000e-01 7.50000000e-01] [7.27607000e-01 2.27607000e-01 2.50000000e-01] [8.58121619e-01 2.50000000e-01 1.25000000e-01] [6.41878381e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.58121619e-01 3.75000000e-01] [7.50000000e-01 1.41878381e-01 8.75000000e-01] [3.58121619e-01 7.50000000e-01 6.25000000e-01] [1.41878381e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.58121619e-01 8.75000000e-01] [2.50000000e-01 6.41878381e-01 3.75000000e-01]] cellpar = Cell([[5.649369131270492, 2.0201906730481004e-36, 7.019201261183289e-38], [-5.476461452107314e-38, 5.64936913127049, -1.2435594958813549e-17], [2.2577858941927135e-36, -2.491963483336815e-17, 11.523542139222771]]) forces = [[-3.82986179e-31 -1.07520001e-28 5.02354920e-11] [-2.22828322e-30 -1.09051945e-28 5.02354920e-11] [-1.25340931e-30 -1.07798536e-28 5.02354920e-11] [ 1.39267701e-30 -1.08912678e-28 5.02354920e-11] [-5.57070806e-31 1.07798536e-28 -5.02354920e-11] [-8.70423134e-32 1.09887551e-28 -5.02354920e-11] [-9.84254527e-48 1.10166087e-28 -5.02354920e-11] [ 1.39267701e-30 1.10305355e-28 -5.02354920e-11] [ 1.71961142e-10 -1.71961142e-10 3.79095219e-28] [-1.71961142e-10 1.71961142e-10 -3.81935992e-28] [ 1.71961142e-10 1.71961142e-10 -3.83072301e-28] [-1.71961142e-10 -1.71961142e-10 3.79663374e-28] [ 1.71961142e-10 -1.71961142e-10 3.79663374e-28] [-1.71961142e-10 1.71961142e-10 -3.81935992e-28] [ 1.71961142e-10 1.71961142e-10 -3.80231528e-28] [-1.71961142e-10 -1.71961142e-10 3.80799683e-28] [ 2.24189268e-10 -5.57070806e-31 1.13630899e-30] [-2.24189268e-10 -7.65972358e-31 1.13630899e-30] [-5.57070806e-31 2.24189268e-10 -4.91220879e-28] [-5.57070806e-31 -2.24189268e-10 4.89622945e-28] [ 2.24189268e-10 7.77118748e-47 1.13630899e-30] [-2.24189268e-10 -1.04450776e-30 1.13630899e-30] [-6.26704657e-31 2.24189268e-10 -4.92783304e-28] [-4.17803104e-31 -2.24189268e-10 4.91220879e-28]] stress = [-1.24697196e-11 -1.24697196e-11 -3.45826277e-11 6.41492480e-27 -3.78673147e-34 4.70599640e-50] energy per atom = -7.318288819219526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0