element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 15:04:19 -257.944647 2.9606 BFGS: 1 15:04:19 -259.552523 1.5551 BFGS: 2 15:04:19 -259.950146 0.4676 BFGS: 3 15:04:19 -259.995183 0.3771 BFGS: 4 15:04:19 -260.075191 0.2063 BFGS: 5 15:04:19 -260.090123 0.2071 BFGS: 6 15:04:19 -260.103719 0.1966 BFGS: 7 15:04:19 -260.113467 0.1763 BFGS: 8 15:04:19 -260.123137 0.1419 BFGS: 9 15:04:19 -260.127944 0.1187 BFGS: 10 15:04:19 -260.131541 0.1040 BFGS: 11 15:04:19 -260.135849 0.0914 BFGS: 12 15:04:19 -260.140558 0.1072 BFGS: 13 15:04:19 -260.144394 0.0924 BFGS: 14 15:04:19 -260.147520 0.0807 BFGS: 15 15:04:19 -260.151151 0.0988 BFGS: 16 15:04:19 -260.155990 0.1026 BFGS: 17 15:04:19 -260.160310 0.0703 BFGS: 18 15:04:19 -260.162014 0.0315 BFGS: 19 15:04:19 -260.162244 0.0059 BFGS: 20 15:04:20 -260.162256 0.0009 BFGS: 21 15:04:20 -260.162256 0.0003 BFGS: 22 15:04:20 -260.162256 0.0001 BFGS: 23 15:04:20 -260.162256 0.0000 BFGS: 24 15:04:20 -260.162256 0.0000 BFGS: 25 15:04:20 -260.162256 0.0000 BFGS: 26 15:04:20 -260.162256 0.0000 BFGS: 27 15:04:20 -260.162256 0.0000 Minimization converged after 27 steps. Maximum force component: 3.9240218140806915e-09 eV/Angstrom Maximum stress component: 1.1197442390870423e-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 = [[2.66943893e-01 0.00000000e+00 2.51751707e-37] [7.33056107e-01 9.69182848e-36 2.15621665e-35] [0.00000000e+00 2.66943893e-01 0.00000000e+00] [3.00967880e-35 7.33056107e-01 8.74567797e-36] [0.00000000e+00 0.00000000e+00 2.66943893e-01] [8.74567797e-36 2.65852435e-35 7.33056107e-01] [8.31127959e-01 5.82173879e-37 5.00000000e-01] [1.68872041e-01 2.12507338e-37 5.00000000e-01] [5.00000000e-01 8.31127959e-01 5.03560811e-37] [5.00000000e-01 1.68872041e-01 9.95190660e-37] [8.93371880e-37 5.00000000e-01 8.31127959e-01] [6.22951290e-37 5.00000000e-01 1.68872041e-01] [7.42190324e-01 3.10400207e-01 9.11314028e-01] [2.57809676e-01 6.89599793e-01 9.11314028e-01] [2.57809676e-01 3.10400207e-01 8.86859724e-02] [7.42190324e-01 6.89599793e-01 8.86859724e-02] [9.11314028e-01 7.42190324e-01 3.10400207e-01] [9.11314028e-01 2.57809676e-01 6.89599793e-01] [8.86859724e-02 2.57809676e-01 3.10400207e-01] [8.86859724e-02 7.42190324e-01 6.89599793e-01] [3.10400207e-01 9.11314028e-01 7.42190324e-01] [6.89599793e-01 9.11314028e-01 2.57809676e-01] [3.10400207e-01 8.86859724e-02 2.57809676e-01] [6.89599793e-01 8.86859724e-02 7.42190324e-01] [9.15066672e-01 3.40246238e-01 8.54775401e-01] [8.49333280e-02 6.59753762e-01 8.54775401e-01] [8.49333280e-02 3.40246238e-01 1.45224599e-01] [9.15066672e-01 6.59753762e-01 1.45224599e-01] [8.54775401e-01 9.15066672e-01 3.40246238e-01] [8.54775401e-01 8.49333280e-02 6.59753762e-01] [1.45224599e-01 8.49333280e-02 3.40246238e-01] [1.45224599e-01 9.15066672e-01 6.59753762e-01] [3.40246238e-01 8.54775401e-01 9.15066672e-01] [6.59753762e-01 8.54775401e-01 8.49333280e-02] [3.40246238e-01 1.45224599e-01 8.49333280e-02] [6.59753762e-01 1.45224599e-01 9.15066672e-01]] cellpar = Cell([8.842329605056202, 8.842329605056202, 8.842329605056202]) forces = [[-7.94911914e-10 -1.16256136e-30 1.16256136e-30] [ 7.94911914e-10 -1.16256136e-30 1.01724119e-30] [ 1.16256136e-30 -7.94911914e-10 -1.16256136e-30] [ 1.16256136e-30 7.94911914e-10 -1.16256136e-30] [-8.71921017e-31 1.16256136e-30 -7.94911914e-10] [-1.16256136e-30 1.16256136e-30 7.94911914e-10] [ 1.87244633e-09 0.00000000e+00 0.00000000e+00] [-1.87244633e-09 0.00000000e+00 1.45320170e-31] [ 0.00000000e+00 1.87244633e-09 -1.45320170e-31] [ 0.00000000e+00 -1.87244633e-09 0.00000000e+00] [-1.27155148e-31 0.00000000e+00 1.87244633e-09] [ 0.00000000e+00 0.00000000e+00 -1.87244633e-09] [ 1.13723710e-09 3.02735889e-09 -3.92402181e-09] [-1.13723710e-09 -3.02735889e-09 -3.92402181e-09] [-1.13723710e-09 3.02735889e-09 3.92402181e-09] [ 1.13723710e-09 -3.02735889e-09 3.92402181e-09] [-3.92402181e-09 1.13723710e-09 3.02735889e-09] [-3.92402181e-09 -1.13723710e-09 -3.02735889e-09] [ 3.92402181e-09 -1.13723710e-09 3.02735889e-09] [ 3.92402181e-09 1.13723710e-09 -3.02735889e-09] [ 3.02735889e-09 -3.92402181e-09 1.13723710e-09] [-3.02735889e-09 -3.92402181e-09 -1.13723710e-09] [ 3.02735889e-09 3.92402181e-09 -1.13723710e-09] [-3.02735889e-09 3.92402181e-09 1.13723710e-09] [-2.73792616e-09 2.07805418e-09 -7.54929834e-10] [ 2.73792616e-09 -2.07805418e-09 -7.54929834e-10] [ 2.73792616e-09 2.07805418e-09 7.54929834e-10] [-2.73792616e-09 -2.07805418e-09 7.54929834e-10] [-7.54929834e-10 -2.73792616e-09 2.07805418e-09] [-7.54929834e-10 2.73792616e-09 -2.07805418e-09] [ 7.54929834e-10 2.73792616e-09 2.07805418e-09] [ 7.54929834e-10 -2.73792616e-09 -2.07805418e-09] [ 2.07805418e-09 -7.54929834e-10 -2.73792616e-09] [-2.07805418e-09 -7.54929834e-10 2.73792616e-09] [ 2.07805418e-09 7.54929834e-10 2.73792616e-09] [-2.07805418e-09 7.54929834e-10 -2.73792616e-09]] stress = [1.11974424e-10 1.11974424e-10 1.11974424e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.226729331885061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0