element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', '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: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 17:17:36 -35.883494 1.368505 BFGS: 1 17:17:37 -36.088100 1.126868 BFGS: 2 17:17:37 -36.416058 0.456570 BFGS: 3 17:17:37 -36.480690 0.255258 BFGS: 4 17:17:37 -36.489800 0.226400 BFGS: 5 17:17:37 -36.523992 0.109282 BFGS: 6 17:17:37 -36.526555 0.112036 BFGS: 7 17:17:37 -36.539810 0.071141 BFGS: 8 17:17:37 -36.541781 0.068120 BFGS: 9 17:17:37 -36.543385 0.058242 BFGS: 10 17:17:37 -36.544809 0.048072 BFGS: 11 17:17:37 -36.546669 0.044926 BFGS: 12 17:17:37 -36.547814 0.048207 BFGS: 13 17:17:37 -36.548680 0.043285 BFGS: 14 17:17:38 -36.549451 0.036653 BFGS: 15 17:17:38 -36.549939 0.023534 BFGS: 16 17:17:38 -36.550095 0.017530 BFGS: 17 17:17:38 -36.550140 0.017393 BFGS: 18 17:17:39 -36.550181 0.017081 BFGS: 19 17:17:39 -36.550266 0.016200 BFGS: 20 17:17:39 -36.550393 0.016118 BFGS: 21 17:17:39 -36.550529 0.016774 BFGS: 22 17:17:39 -36.550618 0.011940 BFGS: 23 17:17:39 -36.550672 0.011024 BFGS: 24 17:17:39 -36.550723 0.010650 BFGS: 25 17:17:39 -36.550787 0.013311 BFGS: 26 17:17:40 -36.550864 0.017072 BFGS: 27 17:17:40 -36.550948 0.017214 BFGS: 28 17:17:40 -36.551032 0.013938 BFGS: 29 17:17:40 -36.551106 0.010380 BFGS: 30 17:17:40 -36.551155 0.011176 BFGS: 31 17:17:40 -36.551184 0.009716 BFGS: 32 17:17:40 -36.551204 0.006689 BFGS: 33 17:17:40 -36.551219 0.004255 BFGS: 34 17:17:40 -36.551225 0.003810 BFGS: 35 17:17:40 -36.551227 0.003641 BFGS: 36 17:17:40 -36.551227 0.003600 BFGS: 37 17:17:40 -36.551228 0.003543 BFGS: 38 17:17:41 -36.551230 0.003411 BFGS: 39 17:17:41 -36.551236 0.003654 BFGS: 40 17:17:41 -36.551247 0.005573 BFGS: 41 17:17:41 -36.551264 0.006315 BFGS: 42 17:17:41 -36.551279 0.004293 BFGS: 43 17:17:41 -36.551285 0.001318 BFGS: 44 17:17:41 -36.551285 0.000114 BFGS: 45 17:17:41 -36.551285 0.000008 BFGS: 46 17:17:41 -36.551285 0.000001 BFGS: 47 17:17:41 -36.551285 0.000000 BFGS: 48 17:17:41 -36.551285 0.000000 Minimization converged after 48 steps. Maximum force component: 3.5125782152714574e-09 eV/Angstrom Maximum stress component: 7.503476107083083e-11 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 = [[8.31569581e-01 6.68430419e-01 2.50000000e-01] [1.68430419e-01 3.31569581e-01 2.50000000e-01] [6.68430419e-01 1.68430419e-01 7.50000000e-01] [3.31569581e-01 8.31569581e-01 7.50000000e-01] [1.39040602e-32 5.00000000e-01 9.73202383e-01] [5.00000000e-01 3.09304638e-33 2.67976170e-02] [5.00000000e-01 6.29425344e-33 4.73202383e-01] [0.00000000e+00 5.00000000e-01 5.26797617e-01] [6.80637152e-01 3.46598504e-01 7.36630751e-02] [3.19362848e-01 6.53401496e-01 7.36630751e-02] [3.46598504e-01 3.19362848e-01 9.26336925e-01] [6.53401496e-01 6.80637152e-01 9.26336925e-01] [1.80637152e-01 1.53401496e-01 5.73663075e-01] [8.19362848e-01 8.46598504e-01 5.73663075e-01] [8.46598504e-01 1.80637152e-01 4.26336925e-01] [1.53401496e-01 8.19362848e-01 4.26336925e-01] [7.92876570e-01 5.49412092e-01 5.38472049e-02] [2.07123430e-01 4.50587908e-01 5.38472049e-02] [5.49412092e-01 2.07123430e-01 9.46152795e-01] [4.50587908e-01 7.92876570e-01 9.46152795e-01] [2.92876570e-01 9.50587908e-01 5.53847205e-01] [7.07123430e-01 4.94120921e-02 5.53847205e-01] [4.94120921e-02 2.92876570e-01 4.46152795e-01] [9.50587908e-01 7.07123430e-01 4.46152795e-01]] cellpar = Cell([[6.899900153852823, 1.890091175989356e-36, 7.424764735442127e-39], [-1.7870963699248493e-36, 6.89990015385283, 1.0232100221625907e-18], [-3.468370978807701e-36, 1.0585655662642134e-18, 7.113199190430341]]) forces = [[-8.24169864e-10 8.24169864e-10 1.22394349e-28] [ 8.24169864e-10 -8.24169864e-10 -1.21955965e-28] [ 8.24169864e-10 8.24169864e-10 1.21868288e-28] [-8.24169864e-10 -8.24169864e-10 -1.22218995e-28] [-5.02947358e-47 1.53502252e-29 1.03148272e-10] [ 4.25239178e-32 -1.53502252e-29 -1.03148272e-10] [-5.02947358e-47 1.53502252e-29 1.03148272e-10] [ 5.02947358e-47 -1.53502252e-29 -1.03148272e-10] [ 3.62147738e-10 -3.51257822e-09 -7.52490425e-10] [-3.62147738e-10 3.51257822e-09 -7.52490425e-10] [-3.51257822e-09 -3.62147738e-10 7.52490425e-10] [ 3.51257822e-09 3.62147738e-10 7.52490425e-10] [ 3.62147738e-10 3.51257822e-09 -7.52490425e-10] [-3.62147738e-10 -3.51257822e-09 -7.52490425e-10] [-3.51257822e-09 3.62147738e-10 7.52490425e-10] [ 3.51257822e-09 -3.62147738e-10 7.52490425e-10] [-2.50654061e-09 5.90867130e-10 -2.46246555e-09] [ 2.50654061e-09 -5.90867130e-10 -2.46246555e-09] [ 5.90867130e-10 2.50654061e-09 2.46246555e-09] [-5.90867130e-10 -2.50654061e-09 2.46246555e-09] [-2.50654061e-09 -5.90867130e-10 -2.46246555e-09] [ 2.50654061e-09 5.90867130e-10 -2.46246555e-09] [ 5.90867130e-10 -2.50654061e-09 2.46246555e-09] [-5.90867130e-10 2.50654061e-09 2.46246555e-09]] stress = [ 6.96008946e-11 6.96008946e-11 7.50347611e-11 -1.52411024e-27 6.27845364e-34 -7.68222511e-50] energy per atom = -1.5229702179672095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0