element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 15:47:32 -197.319969 1.5355 BFGS: 1 15:47:32 -197.495710 0.5998 BFGS: 2 15:47:32 -197.539038 0.5898 BFGS: 3 15:47:32 -197.608288 0.6319 BFGS: 4 15:47:32 -197.622761 0.6149 BFGS: 5 15:47:32 -197.653359 0.5522 BFGS: 6 15:47:32 -197.676958 0.4870 BFGS: 7 15:47:32 -197.697231 0.4251 BFGS: 8 15:47:32 -197.716566 0.3692 BFGS: 9 15:47:32 -197.735693 0.3161 BFGS: 10 15:47:32 -197.754387 0.2859 BFGS: 11 15:47:32 -197.771974 0.2645 BFGS: 12 15:47:32 -197.787608 0.2273 BFGS: 13 15:47:32 -197.800397 0.1762 BFGS: 14 15:47:32 -197.809580 0.1136 BFGS: 15 15:47:32 -197.814288 0.1118 BFGS: 16 15:47:32 -197.815607 0.1016 BFGS: 17 15:47:33 -197.817522 0.0727 BFGS: 18 15:47:33 -197.818014 0.0690 BFGS: 19 15:47:33 -197.818406 0.0717 BFGS: 20 15:47:33 -197.818974 0.0698 BFGS: 21 15:47:33 -197.819919 0.0819 BFGS: 22 15:47:33 -197.821347 0.1064 BFGS: 23 15:47:33 -197.823177 0.1023 BFGS: 24 15:47:33 -197.824790 0.0625 BFGS: 25 15:47:33 -197.825603 0.0498 BFGS: 26 15:47:33 -197.825857 0.0507 BFGS: 27 15:47:33 -197.825985 0.0496 BFGS: 28 15:47:33 -197.826207 0.0467 BFGS: 29 15:47:33 -197.826694 0.0407 BFGS: 30 15:47:33 -197.827773 0.0447 BFGS: 31 15:47:33 -197.829246 0.0483 BFGS: 32 15:47:33 -197.830608 0.0433 BFGS: 33 15:47:33 -197.831890 0.0269 BFGS: 34 15:47:33 -197.832492 0.0073 BFGS: 35 15:47:33 -197.832534 0.0028 BFGS: 36 15:47:34 -197.832540 0.0003 BFGS: 37 15:47:34 -197.832540 0.0001 BFGS: 38 15:47:34 -197.832540 0.0001 BFGS: 39 15:47:34 -197.832540 0.0000 BFGS: 40 15:47:34 -197.832540 0.0000 BFGS: 41 15:47:34 -197.832540 0.0000 BFGS: 42 15:47:34 -197.832540 0.0000 BFGS: 43 15:47:34 -197.832540 0.0000 BFGS: 44 15:47:34 -197.832540 0.0000 Minimization converged after 44 steps. Maximum force component: 9.127286227598314e-09 eV/Angstrom Maximum stress component: 1.7360687670272401e-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 0.00000000e+00] [5.00000000e-01 3.45346932e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 3.45346932e-53 5.00000000e-01] [3.45301690e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.45301690e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.19587961e-01 2.50000000e-01] [5.00000000e-01 6.80412039e-01 2.50000000e-01] [1.10231809e-32 6.80412039e-01 7.50000000e-01] [5.00000000e-01 3.19587961e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.37001732e-01] [7.50000000e-01 7.14700565e-36 6.62998268e-01] [7.50000000e-01 9.65001295e-37 1.62998268e-01] [2.50000000e-01 0.00000000e+00 3.37001732e-01] [8.05809793e-02 7.81773391e-01 8.95030243e-01] [4.19419021e-01 2.18226609e-01 8.95030243e-01] [9.19419021e-01 7.81773391e-01 6.04969757e-01] [5.80580979e-01 2.18226609e-01 6.04969757e-01] [9.19419021e-01 2.18226609e-01 1.04969757e-01] [5.80580979e-01 7.81773391e-01 1.04969757e-01] [8.05809793e-02 2.18226609e-01 3.95030243e-01] [4.19419021e-01 7.81773391e-01 3.95030243e-01]] cellpar = Cell([[7.256601937645634, 2.6179545574667528e-36, 0.0], [2.956588841325803e-37, 4.837100859470593, 0.0], [0.0, 0.0, 9.62214846862301]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.26111672e-31 -3.24947054e-09 0.00000000e+00] [ 3.57778098e-31 3.24947054e-09 3.79526838e-30] [ 3.57778098e-31 3.24947054e-09 -9.48817094e-31] [-1.98617904e-46 -3.24947054e-09 -4.50688120e-30] [ 0.00000000e+00 0.00000000e+00 -9.12728623e-09] [ 0.00000000e+00 0.00000000e+00 9.12728623e-09] [ 0.00000000e+00 0.00000000e+00 9.12728623e-09] [ 3.57778098e-31 1.29075125e-67 -9.12728623e-09] [-3.83621658e-09 3.43875325e-09 6.61561284e-10] [ 3.83621658e-09 -3.43875325e-09 6.61561284e-10] [ 3.83621658e-09 3.43875325e-09 -6.61561284e-10] [-3.83621658e-09 -3.43875325e-09 -6.61561284e-10] [ 3.83621658e-09 -3.43875325e-09 -6.61561284e-10] [-3.83621658e-09 3.43875325e-09 -6.61561284e-10] [-3.83621658e-09 -3.43875325e-09 6.61561284e-10] [ 3.83621658e-09 3.43875325e-09 6.61561284e-10]] stress = [-6.97274922e-11 1.73606877e-10 1.61813076e-10 0.00000000e+00 0.00000000e+00 8.97690707e-48] energy per atom = -8.243022508355155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0