element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 17:21:05 -55.349383 0.151624 BFGS: 1 17:21:05 -55.351820 0.151096 BFGS: 2 17:21:06 -55.405363 0.138958 BFGS: 3 17:21:07 -55.455574 0.129089 BFGS: 4 17:21:08 -55.504265 0.132436 BFGS: 5 17:21:08 -55.552325 0.159373 BFGS: 6 17:21:08 -55.599951 0.182218 BFGS: 7 17:21:09 -55.646857 0.200461 BFGS: 8 17:21:09 -55.692392 0.213861 BFGS: 9 17:21:09 -55.735627 0.222310 BFGS: 10 17:21:10 -55.775445 0.225814 BFGS: 11 17:21:10 -55.810658 0.224482 BFGS: 12 17:21:10 -55.840179 0.218516 BFGS: 13 17:21:10 -55.863328 0.208127 BFGS: 14 17:21:11 -55.880541 0.193173 BFGS: 15 17:21:11 -55.895371 0.171776 BFGS: 16 17:21:11 -55.914755 0.180022 BFGS: 17 17:21:11 -55.954522 0.187645 BFGS: 18 17:21:12 -55.988404 0.183427 BFGS: 19 17:21:12 -55.998461 0.174641 BFGS: 20 17:21:12 -56.004325 0.166019 BFGS: 21 17:21:12 -56.014273 0.151167 BFGS: 22 17:21:12 -56.033873 0.122576 BFGS: 23 17:21:12 -56.050388 0.101959 BFGS: 24 17:21:12 -56.065150 0.086456 BFGS: 25 17:21:12 -56.079004 0.073671 BFGS: 26 17:21:12 -56.091970 0.062653 BFGS: 27 17:21:12 -56.103872 0.052866 BFGS: 28 17:21:12 -56.114482 0.043935 BFGS: 29 17:21:12 -56.123582 0.035569 BFGS: 30 17:21:12 -56.130993 0.027537 BFGS: 31 17:21:12 -56.136584 0.019656 BFGS: 32 17:21:12 -56.140267 0.011770 BFGS: 33 17:21:12 -56.141994 0.003714 BFGS: 34 17:21:12 -56.142135 0.000517 BFGS: 35 17:21:12 -56.142135 0.000226 BFGS: 36 17:21:12 -56.142135 0.000007 BFGS: 37 17:21:12 -56.142135 0.000001 BFGS: 38 17:21:12 -56.142135 0.000000 Minimization converged after 38 steps. Maximum force component: 3.733923971769264e-09 eV/Angstrom Maximum stress component: 2.607928230383153e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.42290723e-01 1.42290723e-01 5.48968927e-01] [8.57709277e-01 8.57709277e-01 5.48968927e-01] [8.57709277e-01 1.42290723e-01 4.51031073e-01] [1.42290723e-01 8.57709277e-01 4.51031073e-01] [5.48968927e-01 1.42290723e-01 1.42290723e-01] [5.48968927e-01 8.57709277e-01 8.57709277e-01] [4.51031073e-01 8.57709277e-01 1.42290723e-01] [4.51031073e-01 1.42290723e-01 8.57709277e-01] [1.42290723e-01 5.48968927e-01 1.42290723e-01] [8.57709277e-01 5.48968927e-01 8.57709277e-01] [1.42290723e-01 4.51031073e-01 8.57709277e-01] [8.57709277e-01 4.51031073e-01 1.42290723e-01] [6.42290723e-01 6.42290723e-01 4.89689268e-02] [3.57709277e-01 3.57709277e-01 4.89689268e-02] [3.57709277e-01 6.42290723e-01 9.51031073e-01] [6.42290723e-01 3.57709277e-01 9.51031073e-01] [4.89689268e-02 6.42290723e-01 6.42290723e-01] [4.89689268e-02 3.57709277e-01 3.57709277e-01] [9.51031073e-01 3.57709277e-01 6.42290723e-01] [9.51031073e-01 6.42290723e-01 3.57709277e-01] [6.42290723e-01 4.89689268e-02 6.42290723e-01] [3.57709277e-01 4.89689268e-02 3.57709277e-01] [6.42290723e-01 9.51031073e-01 3.57709277e-01] [3.57709277e-01 9.51031073e-01 6.42290723e-01] [2.50000000e-01 5.00000000e-01 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 1.11546489e-35 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.632857726881959, 2.1407455099282934e-33, 4.5686351675338454e-33], [9.514247649778892e-33, 8.632857726881957, -1.5597687776828498e-18], [-4.55789596514084e-33, -1.5597687776828348e-18, 8.632857726881959]]) forces = [[ 3.73392397e-09 3.73392397e-09 2.12435976e-09] [-3.73392397e-09 -3.73392397e-09 2.12435976e-09] [-3.73392397e-09 3.73392397e-09 -2.12435976e-09] [ 3.73392397e-09 -3.73392397e-09 -2.12435976e-09] [ 2.12435976e-09 3.73392397e-09 3.73392397e-09] [ 2.12435976e-09 -3.73392397e-09 -3.73392397e-09] [-2.12435976e-09 -3.73392397e-09 3.73392397e-09] [-2.12435976e-09 3.73392397e-09 -3.73392397e-09] [ 3.73392397e-09 2.12435976e-09 3.73392397e-09] [-3.73392397e-09 2.12435976e-09 -3.73392397e-09] [ 3.73392397e-09 -2.12435976e-09 -3.73392397e-09] [-3.73392397e-09 -2.12435976e-09 3.73392397e-09] [ 3.73392397e-09 3.73392397e-09 2.12435976e-09] [-3.73392397e-09 -3.73392397e-09 2.12435976e-09] [-3.73392397e-09 3.73392397e-09 -2.12435976e-09] [ 3.73392397e-09 -3.73392397e-09 -2.12435976e-09] [ 2.12435976e-09 3.73392397e-09 3.73392397e-09] [ 2.12435976e-09 -3.73392397e-09 -3.73392397e-09] [-2.12435976e-09 -3.73392397e-09 3.73392397e-09] [-2.12435976e-09 3.73392397e-09 -3.73392397e-09] [ 3.73392397e-09 2.12435976e-09 3.73392397e-09] [-3.73392397e-09 2.12435976e-09 -3.73392397e-09] [ 3.73392397e-09 -2.12435976e-09 -3.73392397e-09] [-3.73392397e-09 -2.12435976e-09 3.73392397e-09] [ 4.71742962e-30 -2.83755165e-31 -7.09387913e-32] [-1.41877583e-30 1.41877583e-31 -2.56341794e-50] [ 2.83755165e-31 1.41877583e-30 -4.52234794e-31] [ 2.27381015e-63 2.19910253e-30 2.83755165e-31] [-1.41877583e-31 2.83755165e-31 1.77346978e-30] [-7.09387913e-32 -5.12683587e-50 2.83755165e-31] [ 1.41877583e-31 -1.70253099e-30 3.07610152e-49] [ 1.41877583e-31 4.00804171e-30 -1.41877583e-31] [ 3.19224561e-31 -1.28170897e-50 7.09387913e-32] [-2.55379649e-30 -1.41877583e-31 -1.08625024e-31] [-1.41877583e-31 1.41877583e-31 2.27004132e-30] [ 9.83616383e-64 2.12816374e-31 -1.41877583e-30]] stress = [-2.60792823e-10 -2.60792823e-10 -2.60792823e-10 -1.04032289e-28 2.53115563e-59 -1.02581863e-58] energy per atom = -1.5595037593881687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0