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 18:55:09 -35.883494 1.3685 BFGS: 1 18:55:09 -36.088100 1.1269 BFGS: 2 18:55:09 -36.416058 0.4566 BFGS: 3 18:55:09 -36.480690 0.2553 BFGS: 4 18:55:09 -36.489800 0.2264 BFGS: 5 18:55:09 -36.523992 0.1093 BFGS: 6 18:55:09 -36.526555 0.1120 BFGS: 7 18:55:09 -36.539810 0.0711 BFGS: 8 18:55:09 -36.541781 0.0681 BFGS: 9 18:55:09 -36.543385 0.0582 BFGS: 10 18:55:09 -36.544809 0.0481 BFGS: 11 18:55:09 -36.546669 0.0449 BFGS: 12 18:55:09 -36.547814 0.0482 BFGS: 13 18:55:09 -36.548680 0.0433 BFGS: 14 18:55:09 -36.549451 0.0367 BFGS: 15 18:55:09 -36.549939 0.0235 BFGS: 16 18:55:09 -36.550095 0.0175 BFGS: 17 18:55:09 -36.550140 0.0174 BFGS: 18 18:55:09 -36.550181 0.0171 BFGS: 19 18:55:09 -36.550266 0.0162 BFGS: 20 18:55:09 -36.550393 0.0161 BFGS: 21 18:55:09 -36.550529 0.0168 BFGS: 22 18:55:09 -36.550618 0.0119 BFGS: 23 18:55:09 -36.550672 0.0110 BFGS: 24 18:55:09 -36.550723 0.0106 BFGS: 25 18:55:09 -36.550787 0.0133 BFGS: 26 18:55:09 -36.550864 0.0171 BFGS: 27 18:55:09 -36.550948 0.0172 BFGS: 28 18:55:09 -36.551032 0.0139 BFGS: 29 18:55:09 -36.551106 0.0104 BFGS: 30 18:55:09 -36.551155 0.0112 BFGS: 31 18:55:09 -36.551184 0.0097 BFGS: 32 18:55:09 -36.551204 0.0067 BFGS: 33 18:55:09 -36.551219 0.0043 BFGS: 34 18:55:09 -36.551225 0.0038 BFGS: 35 18:55:09 -36.551227 0.0036 BFGS: 36 18:55:09 -36.551227 0.0036 BFGS: 37 18:55:09 -36.551228 0.0035 BFGS: 38 18:55:09 -36.551230 0.0034 BFGS: 39 18:55:09 -36.551236 0.0037 BFGS: 40 18:55:09 -36.551247 0.0056 BFGS: 41 18:55:09 -36.551264 0.0063 BFGS: 42 18:55:09 -36.551279 0.0043 BFGS: 43 18:55:09 -36.551285 0.0013 BFGS: 44 18:55:09 -36.551285 0.0001 BFGS: 45 18:55:09 -36.551285 0.0000 BFGS: 46 18:55:09 -36.551285 0.0000 BFGS: 47 18:55:09 -36.551285 0.0000 BFGS: 48 18:55:09 -36.551285 0.0000 Minimization converged after 48 steps. Maximum force component: 3.5125762251099488e-09 eV/Angstrom Maximum stress component: 7.503522143032056e-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] [7.27493139e-33 5.00000000e-01 9.73202383e-01] [5.00000000e-01 1.54118058e-32 2.67976170e-02] [5.00000000e-01 9.22854786e-33 4.73202383e-01] [4.95757763e-33 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([[6.899900153852826, -5.75427201353125e-37, -1.676878482417109e-36], [7.93280111115003e-37, 6.899900153852828, 2.4073612174818076e-19], [-2.48600843023094e-53, 2.4738909691032836e-19, 7.113199190430345]]) forces = [[-8.24170725e-10 8.24170725e-10 2.88428270e-29] [ 8.24170725e-10 -8.24170725e-10 -2.86236346e-29] [ 8.24170725e-10 8.24170725e-10 2.80537344e-29] [-8.24170725e-10 -8.24170725e-10 -2.73523188e-29] [-3.60580325e-64 3.58822761e-30 1.03172606e-10] [-3.40191343e-31 -3.58822761e-30 -1.03172606e-10] [-3.60580325e-64 3.58822761e-30 1.03172606e-10] [ 3.40191343e-31 -3.41813194e-30 -1.03172606e-10] [ 3.62152010e-10 -3.51257623e-09 -7.52497521e-10] [-3.62152010e-10 3.51257623e-09 -7.52497521e-10] [-3.51257623e-09 -3.62152010e-10 7.52497521e-10] [ 3.51257623e-09 3.62152010e-10 7.52497521e-10] [ 3.62152010e-10 3.51257623e-09 -7.52497521e-10] [-3.62152010e-10 -3.51257623e-09 -7.52497521e-10] [-3.51257623e-09 3.62152010e-10 7.52497521e-10] [ 3.51257623e-09 -3.62152010e-10 7.52497521e-10] [-2.50654655e-09 5.90859310e-10 -2.46248320e-09] [ 2.50654655e-09 -5.90859310e-10 -2.46248320e-09] [ 5.90859310e-10 2.50654655e-09 2.46248320e-09] [-5.90859310e-10 -2.50654655e-09 2.46248320e-09] [-2.50654655e-09 -5.90859310e-10 -2.46248320e-09] [ 2.50654655e-09 5.90859310e-10 -2.46248320e-09] [ 5.90859310e-10 -2.50654655e-09 2.46248320e-09] [-5.90859310e-10 2.50654655e-09 2.46248320e-09]] stress = [ 6.96012334e-11 6.96012334e-11 7.50352214e-11 9.13018123e-27 -3.54555570e-65 -1.21589662e-63] energy per atom = -1.5229702179672098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0