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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:10:08 -211.031872 1.183610 BFGS: 1 16:10:09 -211.247919 0.568699 BFGS: 2 16:10:09 -211.296085 0.501435 BFGS: 3 16:10:09 -211.311650 0.457840 BFGS: 4 16:10:09 -211.338582 0.341869 BFGS: 5 16:10:09 -211.348759 0.295480 BFGS: 6 16:10:09 -211.371820 0.246363 BFGS: 7 16:10:09 -211.395459 0.338578 BFGS: 8 16:10:09 -211.421348 0.417260 BFGS: 9 16:10:09 -211.448961 0.466049 BFGS: 10 16:10:09 -211.477574 0.492892 BFGS: 11 16:10:09 -211.506463 0.501736 BFGS: 12 16:10:09 -211.535172 0.494883 BFGS: 13 16:10:09 -211.563470 0.474497 BFGS: 14 16:10:09 -211.590433 0.441679 BFGS: 15 16:10:09 -211.615366 0.398012 BFGS: 16 16:10:10 -211.637871 0.343318 BFGS: 17 16:10:10 -211.657265 0.277997 BFGS: 18 16:10:10 -211.672912 0.254522 BFGS: 19 16:10:10 -211.684099 0.257842 BFGS: 20 16:10:10 -211.689949 0.250669 BFGS: 21 16:10:10 -211.691430 0.239205 BFGS: 22 16:10:10 -211.695730 0.183838 BFGS: 23 16:10:10 -211.698184 0.144302 BFGS: 24 16:10:10 -211.702204 0.092221 BFGS: 25 16:10:10 -211.706437 0.080098 BFGS: 26 16:10:10 -211.709457 0.038228 BFGS: 27 16:10:11 -211.710257 0.011408 BFGS: 28 16:10:11 -211.710352 0.002131 BFGS: 29 16:10:11 -211.710354 0.000321 BFGS: 30 16:10:11 -211.710354 0.000029 BFGS: 31 16:10:11 -211.710354 0.000004 BFGS: 32 16:10:12 -211.710354 0.000000 BFGS: 33 16:10:12 -211.710354 0.000000 BFGS: 34 16:10:12 -211.710354 0.000000 BFGS: 35 16:10:12 -211.710354 0.000000 Minimization converged after 35 steps. Maximum force component: 7.91761557879245e-09 eV/Angstrom Maximum stress component: 1.1095481241082944e-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 = [[0.00000000e+00 0.00000000e+00 8.85603062e-01] [5.00000000e-01 5.00000000e-01 3.85603062e-01] [0.00000000e+00 5.00000000e-01 1.35603062e-01] [5.00000000e-01 5.63388704e-34 6.35603062e-01] [5.00000000e-01 0.00000000e+00 8.64396938e-01] [0.00000000e+00 5.00000000e-01 3.64396938e-01] [5.00000000e-01 5.00000000e-01 6.14396938e-01] [2.90608031e-33 0.00000000e+00 1.14396938e-01] [2.89366850e-01 7.10633150e-01 7.84492099e-17] [2.10633150e-01 7.89366850e-01 5.00000000e-01] [2.89366850e-01 7.89366850e-01 2.50000000e-01] [2.10633150e-01 7.10633150e-01 7.50000000e-01] [7.89366850e-01 2.10633150e-01 5.00000000e-01] [7.10633150e-01 2.89366850e-01 7.84492099e-17] [7.89366850e-01 2.89366850e-01 7.50000000e-01] [7.10633150e-01 2.10633150e-01 2.50000000e-01] [8.45657101e-01 2.50000000e-01 1.25000000e-01] [6.54342899e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.45657101e-01 3.75000000e-01] [7.50000000e-01 1.54342899e-01 8.75000000e-01] [3.45657101e-01 7.50000000e-01 6.25000000e-01] [1.54342899e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.45657101e-01 8.75000000e-01] [2.50000000e-01 6.54342899e-01 3.75000000e-01]] cellpar = Cell([[5.469559276403191, 3.04994761562517e-36, -5.498827349000559e-38], [-1.769289683690228e-36, 5.469559276403188, -1.0573225489598113e-17], [-1.4289695931096953e-36, -2.0770125218423002e-17, 11.407260855569856]]) forces = [[ 4.04505139e-31 1.11580052e-26 -6.12799388e-09] [-1.28093294e-30 1.11569266e-26 -6.12799388e-09] [ 1.07868037e-30 1.11588143e-26 -6.12799388e-09] [ 6.74175232e-31 1.11597581e-26 -6.12799388e-09] [ 2.15736074e-30 -1.11571962e-26 6.12799388e-09] [-1.07868037e-30 -1.11582749e-26 6.12799388e-09] [ 5.39340185e-31 -1.11598929e-26 6.12799388e-09] [-6.74175232e-31 -1.11563872e-26 6.12799388e-09] [ 4.33541499e-09 -4.33541499e-09 8.38080693e-27] [-4.33541499e-09 4.33541499e-09 -8.38080693e-27] [ 4.33541499e-09 4.33541499e-09 -8.38080693e-27] [-4.33541499e-09 -4.33541499e-09 8.37968208e-27] [ 4.33541499e-09 -4.33541499e-09 8.38080693e-27] [-4.33541499e-09 4.33541499e-09 -8.38052571e-27] [ 4.33541499e-09 4.33541499e-09 -8.38003360e-27] [-4.33541499e-09 -4.33541499e-09 8.37855724e-27] [ 7.91761558e-09 -2.02252569e-31 5.62421383e-31] [-7.91761558e-09 -4.38213901e-31 8.04469470e-47] [-2.56118544e-45 7.91761558e-09 -1.53055723e-26] [ 2.56118544e-45 -7.91761558e-09 1.53050099e-26] [ 7.91761558e-09 4.41401408e-45 5.62421383e-31] [-7.91761558e-09 -4.41503813e-45 7.95998341e-47] [ 6.74175232e-32 7.91761558e-09 -1.53057129e-26] [ 1.34835046e-31 -7.91761558e-09 1.53044474e-26]] stress = [ 1.10954812e-10 1.10954812e-10 -7.99185211e-11 1.58043537e-33 1.58043537e-33 -1.09871092e-63] energy per atom = -8.821264741554998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0