element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 15:07:08 -27.377251 0.1258 BFGS: 1 15:07:08 -27.378864 0.1257 BFGS: 2 15:07:08 -27.386268 0.1223 BFGS: 3 15:07:08 -27.387432 0.1202 BFGS: 4 15:07:08 -27.399397 0.1260 BFGS: 5 15:07:08 -27.408369 0.1219 BFGS: 6 15:07:08 -27.413945 0.0666 BFGS: 7 15:07:08 -27.415149 0.0553 BFGS: 8 15:07:08 -27.416144 0.0521 BFGS: 9 15:07:08 -27.417210 0.0501 BFGS: 10 15:07:08 -27.418773 0.0484 BFGS: 11 15:07:08 -27.419779 0.0343 BFGS: 12 15:07:08 -27.420063 0.0127 BFGS: 13 15:07:08 -27.420110 0.0112 BFGS: 14 15:07:09 -27.420144 0.0109 BFGS: 15 15:07:09 -27.420221 0.0092 BFGS: 16 15:07:09 -27.420324 0.0099 BFGS: 17 15:07:09 -27.420408 0.0075 BFGS: 18 15:07:09 -27.420434 0.0075 BFGS: 19 15:07:09 -27.420438 0.0071 BFGS: 20 15:07:09 -27.420439 0.0069 BFGS: 21 15:07:09 -27.420443 0.0063 BFGS: 22 15:07:09 -27.420451 0.0054 BFGS: 23 15:07:09 -27.420471 0.0056 BFGS: 24 15:07:09 -27.420505 0.0069 BFGS: 25 15:07:09 -27.420541 0.0055 BFGS: 26 15:07:09 -27.420558 0.0021 BFGS: 27 15:07:09 -27.420561 0.0003 BFGS: 28 15:07:09 -27.420561 0.0000 BFGS: 29 15:07:09 -27.420561 0.0000 BFGS: 30 15:07:09 -27.420561 0.0000 BFGS: 31 15:07:09 -27.420561 0.0000 Minimization converged after 31 steps. Maximum force component: 1.0024611385346437e-09 eV/Angstrom Maximum stress component: 4.116415639851581e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.12928114e-01 9.24379841e-33 6.31021025e-33] [1.00000000e+00 3.12928114e-01 6.66666667e-01] [6.87071886e-01 6.87071886e-01 3.33333333e-01] [6.87071886e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.87071886e-01 1.66666667e-01] [3.12928114e-01 3.12928114e-01 8.33333333e-01] [6.09553821e-01 2.19107641e-01 7.50000000e-01] [7.80892359e-01 3.90446179e-01 4.16666667e-01] [6.09553821e-01 3.90446179e-01 8.33333333e-02] [3.90446179e-01 7.80892359e-01 2.50000000e-01] [2.19107641e-01 6.09553821e-01 9.16666667e-01] [3.90446179e-01 6.09553821e-01 5.83333333e-01] [2.32971555e-01 4.65943110e-01 7.50000000e-01] [5.34056890e-01 7.67028445e-01 4.16666667e-01] [2.32971555e-01 7.67028445e-01 8.33333333e-02] [7.67028445e-01 5.34056890e-01 2.50000000e-01] [4.65943110e-01 2.32971555e-01 9.16666667e-01] [7.67028445e-01 2.32971555e-01 5.83333333e-01]] cellpar = Cell([[7.265513786282223, -9.870553151048305e-18, 1.06687166817918e-38], [-3.6327568931411114, 6.292119510466461, -2.6831761582080635e-38], [1.4194959855812903e-37, -7.928204568181875e-38, 7.009347537406425]]) forces = [[-7.26757121e-10 9.87541643e-28 -1.06717378e-48] [ 3.63378560e-10 -6.29390129e-10 -1.15195838e-31] [ 3.63378560e-10 6.29390129e-10 2.30391677e-31] [ 7.26757121e-10 -9.87334826e-28 -2.30391677e-31] [-3.63378560e-10 6.29390129e-10 -2.68393597e-48] [-3.63378560e-10 -6.29390129e-10 1.61676219e-48] [-1.65038877e-27 1.00246114e-09 -9.71964887e-32] [-8.68156812e-10 -5.01230569e-10 4.37678473e-49] [ 8.68156812e-10 -5.01230569e-10 -1.15195838e-31] [ 1.65038877e-27 -1.00246114e-09 3.42496853e-48] [ 8.68156812e-10 5.01230569e-10 1.72793758e-31] [-8.68156812e-10 5.01230569e-10 -1.72793758e-31] [-4.66896165e-26 -9.29274105e-10 1.06556151e-30] [ 8.04774982e-10 4.64637053e-10 -4.05724727e-49] [-8.04774982e-10 4.64637053e-10 -2.76919592e-48] [ 4.66896165e-26 9.29274105e-10 -1.15195838e-31] [-8.04774982e-10 -4.64637053e-10 4.05724727e-49] [ 8.04774982e-10 -4.64637053e-10 -1.15195838e-31]] stress = [ 7.60182792e-12 7.60182792e-12 -4.11641564e-11 3.72635854e-34 6.45424233e-34 -8.22057499e-29] energy per atom = -1.523364502201082 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0