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 17:02:18 -197.319969 1.535472 BFGS: 1 17:02:19 -197.495710 0.599767 BFGS: 2 17:02:19 -197.539038 0.589766 BFGS: 3 17:02:19 -197.608288 0.631873 BFGS: 4 17:02:19 -197.622761 0.614948 BFGS: 5 17:02:19 -197.653359 0.552189 BFGS: 6 17:02:20 -197.676958 0.486981 BFGS: 7 17:02:20 -197.697231 0.425093 BFGS: 8 17:02:20 -197.716566 0.369235 BFGS: 9 17:02:21 -197.735693 0.316070 BFGS: 10 17:02:21 -197.754387 0.285898 BFGS: 11 17:02:22 -197.771974 0.264493 BFGS: 12 17:02:22 -197.787608 0.227332 BFGS: 13 17:02:23 -197.800397 0.176229 BFGS: 14 17:02:23 -197.809580 0.113604 BFGS: 15 17:02:24 -197.814288 0.111753 BFGS: 16 17:02:24 -197.815607 0.101584 BFGS: 17 17:02:25 -197.817522 0.072702 BFGS: 18 17:02:25 -197.818014 0.068956 BFGS: 19 17:02:26 -197.818406 0.071732 BFGS: 20 17:02:27 -197.818974 0.069841 BFGS: 21 17:02:27 -197.819919 0.081892 BFGS: 22 17:02:27 -197.821347 0.106365 BFGS: 23 17:02:28 -197.823177 0.102331 BFGS: 24 17:02:28 -197.824790 0.062469 BFGS: 25 17:02:29 -197.825603 0.049779 BFGS: 26 17:02:30 -197.825857 0.050681 BFGS: 27 17:02:30 -197.825985 0.049611 BFGS: 28 17:02:30 -197.826207 0.046677 BFGS: 29 17:02:31 -197.826694 0.040657 BFGS: 30 17:02:31 -197.827773 0.044707 BFGS: 31 17:02:31 -197.829246 0.048323 BFGS: 32 17:02:32 -197.830608 0.043251 BFGS: 33 17:02:32 -197.831890 0.026926 BFGS: 34 17:02:32 -197.832492 0.007253 BFGS: 35 17:02:33 -197.832534 0.002822 BFGS: 36 17:02:33 -197.832540 0.000277 BFGS: 37 17:02:33 -197.832540 0.000120 BFGS: 38 17:02:34 -197.832540 0.000052 BFGS: 39 17:02:34 -197.832540 0.000013 BFGS: 40 17:02:35 -197.832540 0.000002 BFGS: 41 17:02:35 -197.832540 0.000001 BFGS: 42 17:02:35 -197.832540 0.000000 BFGS: 43 17:02:36 -197.832540 0.000000 BFGS: 44 17:02:36 -197.832540 0.000000 Minimization converged after 44 steps. Maximum force component: 9.127286631355201e-09 eV/Angstrom Maximum stress component: 1.7360642767785073e-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 1.72673466e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.72673466e-52 5.00000000e-01] [1.15100563e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.15100563e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.91439873e-33 3.19587961e-01 2.50000000e-01] [5.00000000e-01 6.80412039e-01 2.50000000e-01] [0.00000000e+00 6.80412039e-01 7.50000000e-01] [5.00000000e-01 3.19587961e-01 7.50000000e-01] [2.50000000e-01 1.94581049e-36 8.37001732e-01] [7.50000000e-01 6.54126159e-36 6.62998268e-01] [7.50000000e-01 6.62867742e-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([[7.256601937645627, 2.548055915490587e-36, 0.0], [-1.920890954638795e-36, 4.837100859470591, 0.0], [0.0, 0.0, 9.622148468623012]]) 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] [ 1.29042128e-45 -3.24948060e-09 0.00000000e+00] [-1.29042128e-45 3.24948060e-09 0.00000000e+00] [-1.29042128e-45 3.24948060e-09 0.00000000e+00] [-3.57778098e-31 -3.24948060e-09 0.00000000e+00] [ 3.57778098e-31 3.57731228e-31 -9.12728663e-09] [ 1.89414472e-67 -4.76974970e-31 9.12728663e-09] [ 1.43111239e-30 -4.76974970e-31 9.12728663e-09] [ 3.57778098e-31 3.57731228e-31 -9.12728663e-09] [-3.83623159e-09 3.43874130e-09 6.61525375e-10] [ 3.83623159e-09 -3.43874130e-09 6.61525375e-10] [ 3.83623159e-09 3.43874130e-09 -6.61525375e-10] [-3.83623159e-09 -3.43874130e-09 -6.61525375e-10] [ 3.83623159e-09 -3.43874130e-09 -6.61525375e-10] [-3.83623159e-09 3.43874130e-09 -6.61525375e-10] [-3.83623159e-09 -3.43874130e-09 6.61525375e-10] [ 3.83623159e-09 3.43874130e-09 6.61525375e-10]] stress = [-6.97277838e-11 1.73606428e-10 1.61814270e-10 0.00000000e+00 0.00000000e+00 1.12370418e-32] 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