element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] 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 = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 16:27:00 -106.509531 1.054244 BFGS: 1 16:27:00 -107.221360 0.930048 BFGS: 2 16:27:00 -108.711660 0.479651 BFGS: 3 16:27:00 -109.019319 0.193565 BFGS: 4 16:27:00 -109.048017 0.167465 BFGS: 5 16:27:00 -109.110365 0.119674 BFGS: 6 16:27:00 -109.117638 0.102767 BFGS: 7 16:27:00 -109.134443 0.054592 BFGS: 8 16:27:00 -109.135566 0.053109 BFGS: 9 16:27:00 -109.136119 0.051711 BFGS: 10 16:27:00 -109.136711 0.050618 BFGS: 11 16:27:00 -109.137406 0.050009 BFGS: 12 16:27:01 -109.137894 0.050200 BFGS: 13 16:27:01 -109.138397 0.050572 BFGS: 14 16:27:01 -109.139335 0.050718 BFGS: 15 16:27:01 -109.141533 0.058093 BFGS: 16 16:27:01 -109.145706 0.080518 BFGS: 17 16:27:01 -109.150147 0.088786 BFGS: 18 16:27:01 -109.154839 0.087866 BFGS: 19 16:27:01 -109.159511 0.080150 BFGS: 20 16:27:01 -109.163811 0.066991 BFGS: 21 16:27:02 -109.167358 0.049197 BFGS: 22 16:27:02 -109.169754 0.026962 BFGS: 23 16:27:02 -109.170540 0.003543 BFGS: 24 16:27:02 -109.170553 0.001479 BFGS: 25 16:27:02 -109.170557 0.000046 BFGS: 26 16:27:02 -109.170557 0.000007 BFGS: 27 16:27:02 -109.170557 0.000001 BFGS: 28 16:27:02 -109.170557 0.000000 BFGS: 29 16:27:02 -109.170557 0.000000 Minimization converged after 29 steps. Maximum force component: 5.351321295507392e-09 eV/Angstrom Maximum stress component: 1.9379759379761241e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.55916667e-01 1.55916667e-01] [7.50000000e-01 3.44083333e-01 1.55916667e-01] [7.50000000e-01 6.55916667e-01 8.44083333e-01] [2.50000000e-01 3.44083333e-01 8.44083333e-01] [1.55916667e-01 2.50000000e-01 6.55916667e-01] [1.55916667e-01 7.50000000e-01 3.44083333e-01] [8.44083333e-01 7.50000000e-01 6.55916667e-01] [8.44083333e-01 2.50000000e-01 3.44083333e-01] [6.55916667e-01 1.55916667e-01 2.50000000e-01] [3.44083333e-01 1.55916667e-01 7.50000000e-01] [6.55916667e-01 8.44083333e-01 7.50000000e-01] [3.44083333e-01 8.44083333e-01 2.50000000e-01] [7.50000000e-01 3.44083333e-01 8.44083333e-01] [2.50000000e-01 6.55916667e-01 8.44083333e-01] [2.50000000e-01 3.44083333e-01 1.55916667e-01] [7.50000000e-01 6.55916667e-01 1.55916667e-01] [8.44083333e-01 7.50000000e-01 3.44083333e-01] [8.44083333e-01 2.50000000e-01 6.55916667e-01] [1.55916667e-01 2.50000000e-01 3.44083333e-01] [1.55916667e-01 7.50000000e-01 6.55916667e-01] [3.44083333e-01 8.44083333e-01 7.50000000e-01] [6.55916667e-01 8.44083333e-01 2.50000000e-01] [3.44083333e-01 1.55916667e-01 2.50000000e-01] [6.55916667e-01 1.55916667e-01 7.50000000e-01] [4.11643471e-17 6.49275796e-01 8.02983368e-01] [4.11643471e-17 3.50724204e-01 8.02983368e-01] [4.11643471e-17 6.49275796e-01 1.97016632e-01] [4.11643471e-17 3.50724204e-01 1.97016632e-01] [8.02983368e-01 0.00000000e+00 6.49275796e-01] [8.02983368e-01 1.77461635e-35 3.50724204e-01] [1.97016632e-01 1.77461635e-35 6.49275796e-01] [1.97016632e-01 2.21827044e-35 3.50724204e-01] [6.49275796e-01 8.02983368e-01 2.05821736e-17] [3.50724204e-01 8.02983368e-01 2.05821736e-17] [6.49275796e-01 1.97016632e-01 2.05821736e-17] [3.50724204e-01 1.97016632e-01 2.05821736e-17] [1.49275796e-01 5.00000000e-01 6.97016632e-01] [8.50724204e-01 5.00000000e-01 6.97016632e-01] [1.49275796e-01 5.00000000e-01 3.02983368e-01] [8.50724204e-01 5.00000000e-01 3.02983368e-01] [5.00000000e-01 3.02983368e-01 8.50724204e-01] [5.00000000e-01 3.02983368e-01 1.49275796e-01] [5.00000000e-01 6.97016632e-01 8.50724204e-01] [5.00000000e-01 6.97016632e-01 1.49275796e-01] [3.02983368e-01 1.49275796e-01 5.00000000e-01] [3.02983368e-01 8.50724204e-01 5.00000000e-01] [6.97016632e-01 1.49275796e-01 5.00000000e-01] [6.97016632e-01 8.50724204e-01 5.00000000e-01] [2.50000000e-01 1.37459780e-01 6.37459780e-01] [7.50000000e-01 8.62540220e-01 6.37459780e-01] [7.50000000e-01 1.37459780e-01 3.62540220e-01] [2.50000000e-01 8.62540220e-01 3.62540220e-01] [6.37459780e-01 2.50000000e-01 1.37459780e-01] [6.37459780e-01 7.50000000e-01 8.62540220e-01] [3.62540220e-01 7.50000000e-01 1.37459780e-01] [3.62540220e-01 2.50000000e-01 8.62540220e-01] [1.37459780e-01 6.37459780e-01 2.50000000e-01] [8.62540220e-01 6.37459780e-01 7.50000000e-01] [1.37459780e-01 3.62540220e-01 7.50000000e-01] [8.62540220e-01 3.62540220e-01 2.50000000e-01] [7.50000000e-01 8.62540220e-01 3.62540220e-01] [2.50000000e-01 1.37459780e-01 3.62540220e-01] [2.50000000e-01 8.62540220e-01 6.37459780e-01] [7.50000000e-01 1.37459780e-01 6.37459780e-01] [3.62540220e-01 7.50000000e-01 8.62540220e-01] [3.62540220e-01 2.50000000e-01 1.37459780e-01] [6.37459780e-01 2.50000000e-01 8.62540220e-01] [6.37459780e-01 7.50000000e-01 1.37459780e-01] [8.62540220e-01 3.62540220e-01 7.50000000e-01] [1.37459780e-01 3.62540220e-01 2.50000000e-01] [8.62540220e-01 6.37459780e-01 2.50000000e-01] [1.37459780e-01 6.37459780e-01 7.50000000e-01]] cellpar = Cell([[10.852655243790167, 1.423276727956908e-32, -1.4622587149894467e-32], [1.2133092499834404e-31, 10.852655243790167, -9.728588703427009e-19], [-6.014875373414172e-33, -9.728588703427059e-19, 10.852655243790167]]) forces = [[ 1.78359072e-31 -2.96831625e-09 -2.96831625e-09] [ 8.91795359e-32 2.96831625e-09 -2.96831625e-09] [-3.48304263e-41 -2.96831625e-09 2.96831625e-09] [-9.19663963e-32 2.96831625e-09 2.96831625e-09] [-2.96831625e-09 2.66087214e-28 -2.96831625e-09] [-2.96831625e-09 -2.66031477e-28 2.96831625e-09] [ 2.96831625e-09 2.66020329e-28 -2.96831625e-09] [ 2.96831625e-09 -2.66031477e-28 2.96831625e-09] [-2.96831625e-09 -2.96831625e-09 2.66053772e-28] [ 2.96831625e-09 -2.96831625e-09 2.66176393e-28] [-2.96831625e-09 2.96831625e-09 -2.66131804e-28] [ 2.96831625e-09 2.96831625e-09 -2.66076066e-28] [ 1.33769304e-31 2.96831625e-09 2.96831625e-09] [ 1.31722703e-31 -2.96831625e-09 2.96831625e-09] [-1.78359072e-31 2.96831625e-09 -2.96831625e-09] [ 8.91795358e-32 -2.96831625e-09 -2.96831625e-09] [ 2.96831625e-09 -2.66031477e-28 2.96831625e-09] [ 2.96831625e-09 2.66109509e-28 -2.96831625e-09] [-2.96831625e-09 -2.65998034e-28 2.96831625e-09] [-2.96831625e-09 2.66042624e-28 -2.96831625e-09] [ 2.96831625e-09 2.96831625e-09 -2.66087214e-28] [-2.96831625e-09 2.96831625e-09 -2.66049591e-28] [ 2.96831625e-09 -2.96831625e-09 2.66154099e-28] [-2.96831625e-09 -2.96831625e-09 2.66120656e-28] [ 6.68846519e-32 -8.33293583e-10 3.43670277e-09] [ 7.41136068e-42 8.33293583e-10 3.43670277e-09] [-7.41136068e-42 -8.33293583e-10 -3.43670277e-09] [-2.45243724e-31 8.33293583e-10 -3.43670277e-09] [ 3.43670277e-09 7.47876783e-29 -8.33293583e-10] [ 3.43670277e-09 -7.46984987e-29 8.33293583e-10] [-3.43670277e-09 7.46984987e-29 -8.33293583e-10] [-3.43670277e-09 -7.49660373e-29 8.33293583e-10] [-8.33293583e-10 3.43670277e-09 -3.08119130e-28] [ 8.33293583e-10 3.43670277e-09 -3.08208310e-28] [-8.33293583e-10 -3.43670277e-09 3.07940771e-28] [ 8.33293583e-10 -3.43670277e-09 3.08297489e-28] [-8.33293583e-10 3.08074540e-28 -3.43670277e-09] [ 8.33293583e-10 3.08252900e-28 -3.43670277e-09] [-8.33293583e-10 -3.07896181e-28 3.43670277e-09] [ 8.33293583e-10 -3.08252900e-28 3.43670277e-09] [-8.91795358e-32 3.43670277e-09 8.33293583e-10] [ 3.88836164e-41 3.43670277e-09 -8.33293583e-10] [ 1.78359072e-31 -3.43670277e-09 8.33293583e-10] [-3.79599425e-41 -3.43670277e-09 -8.33293583e-10] [ 3.43670277e-09 -8.33293583e-10 7.46984987e-29] [ 3.43670277e-09 8.33293583e-10 -7.47876783e-29] [-3.43670277e-09 -8.33293583e-10 7.46984987e-29] [-3.43670277e-09 8.33293583e-10 -7.45201397e-29] [ 8.91795358e-32 -5.35132130e-09 -5.35132130e-09] [ 6.27927708e-41 5.35132130e-09 -5.35132130e-09] [-5.35077215e-31 -5.35132130e-09 5.35132130e-09] [-3.56718143e-31 5.35132130e-09 5.35132130e-09] [-5.35132130e-09 4.79527323e-28 -5.35132130e-09] [-5.35132130e-09 -4.79705682e-28 5.35132130e-09] [ 5.35132130e-09 4.79549618e-28 -5.35132130e-09] [ 5.35132130e-09 -4.80240760e-28 5.35132130e-09] [-5.35132130e-09 -5.35132130e-09 4.79616503e-28] [ 5.35132130e-09 -5.35132130e-09 4.79705682e-28] [-5.35132130e-09 5.35132130e-09 -4.79884042e-28] [ 5.35132130e-09 5.35132130e-09 -4.79995516e-28] [ 5.35077215e-31 5.35132130e-09 5.35132130e-09] [ 4.18029074e-31 -5.35132130e-09 5.35132130e-09] [-9.47532568e-31 5.35132130e-09 -5.35132130e-09] [ 3.56718143e-31 -5.35132130e-09 -5.35132130e-09] [ 5.35132130e-09 -4.80296497e-28 5.35132130e-09] [ 5.35132130e-09 4.79527323e-28 -5.35132130e-09] [-5.35132130e-09 -4.79527323e-28 5.35132130e-09] [-5.35132130e-09 4.79861747e-28 -5.35132130e-09] [ 5.35132130e-09 5.35132130e-09 -4.80240760e-28] [-5.35132130e-09 5.35132130e-09 -4.79850599e-28] [ 5.35132130e-09 -5.35132130e-09 4.79935947e-28] [-5.35132130e-09 -5.35132130e-09 4.79884042e-28]] stress = [-1.93797594e-10 -1.93797594e-10 -1.93797594e-10 -7.81567540e-28 1.74420367e-35 -1.47014322e-53] energy per atom = -1.5162577396687262 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0