element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 16:24:02 -652.930686 0.858543 BFGS: 1 16:24:03 -653.071182 0.789470 BFGS: 2 16:24:03 -653.285852 0.560133 BFGS: 3 16:24:03 -653.303696 0.543782 BFGS: 4 16:24:03 -653.379001 0.499340 BFGS: 5 16:24:03 -653.454031 0.464306 BFGS: 6 16:24:03 -653.528886 0.434662 BFGS: 7 16:24:03 -653.603081 0.408546 BFGS: 8 16:24:03 -653.676057 0.384891 BFGS: 9 16:24:03 -653.747293 0.363000 BFGS: 10 16:24:03 -653.816339 0.342380 BFGS: 11 16:24:03 -653.882756 0.320562 BFGS: 12 16:24:03 -653.945854 0.297058 BFGS: 13 16:24:03 -654.005400 0.274336 BFGS: 14 16:24:03 -654.061127 0.252174 BFGS: 15 16:24:03 -654.112826 0.230406 BFGS: 16 16:24:03 -654.160340 0.208912 BFGS: 17 16:24:03 -654.203550 0.187600 BFGS: 18 16:24:03 -654.242363 0.166406 BFGS: 19 16:24:03 -654.276709 0.145279 BFGS: 20 16:24:03 -654.306529 0.124187 BFGS: 21 16:24:03 -654.331776 0.103101 BFGS: 22 16:24:03 -654.352411 0.082007 BFGS: 23 16:24:03 -654.368398 0.060891 BFGS: 24 16:24:04 -654.379706 0.039748 BFGS: 25 16:24:04 -654.386303 0.018583 BFGS: 26 16:24:04 -654.388183 0.000427 BFGS: 27 16:24:04 -654.388183 0.000174 BFGS: 28 16:24:04 -654.388183 0.000108 BFGS: 29 16:24:04 -654.388183 0.000002 BFGS: 30 16:24:04 -654.388183 0.000000 BFGS: 31 16:24:04 -654.388183 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5489120134254898e-09 eV/Angstrom Maximum stress component: 1.5157127163360747e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 7.18952025e-01 5.31047975e-01] [3.75000000e-01 2.81047975e-01 3.10479753e-02] [8.75000000e-01 2.18952025e-01 9.68952025e-01] [6.25000000e-01 7.81047975e-01 4.68952025e-01] [5.31047975e-01 1.25000000e-01 7.18952025e-01] [3.10479753e-02 3.75000000e-01 2.81047975e-01] [9.68952025e-01 8.75000000e-01 2.18952025e-01] [4.68952025e-01 6.25000000e-01 7.81047975e-01] [7.18952025e-01 5.31047975e-01 1.25000000e-01] [2.81047975e-01 3.10479753e-02 3.75000000e-01] [2.18952025e-01 9.68952025e-01 8.75000000e-01] [7.81047975e-01 4.68952025e-01 6.25000000e-01] [4.68952025e-01 3.75000000e-01 7.18952025e-01] [3.10479753e-02 6.25000000e-01 2.18952025e-01] [9.68952025e-01 1.25000000e-01 2.81047975e-01] [5.31047975e-01 8.75000000e-01 7.81047975e-01] [8.75000000e-01 7.81047975e-01 5.31047975e-01] [1.25000000e-01 2.81047975e-01 9.68952025e-01] [6.25000000e-01 2.18952025e-01 3.10479753e-02] [3.75000000e-01 7.18952025e-01 4.68952025e-01] [2.81047975e-01 9.68952025e-01 1.25000000e-01] [7.81047975e-01 5.31047975e-01 8.75000000e-01] [7.18952025e-01 4.68952025e-01 3.75000000e-01] [2.18952025e-01 3.10479753e-02 6.25000000e-01] [8.75000000e-01 2.81047975e-01 4.68952025e-01] [6.25000000e-01 7.18952025e-01 9.68952025e-01] [1.25000000e-01 7.81047975e-01 3.10479753e-02] [3.75000000e-01 2.18952025e-01 5.31047975e-01] [4.68952025e-01 8.75000000e-01 2.81047975e-01] [9.68952025e-01 6.25000000e-01 7.18952025e-01] [3.10479753e-02 1.25000000e-01 7.81047975e-01] [5.31047975e-01 3.75000000e-01 2.18952025e-01] [2.81047975e-01 4.68952025e-01 8.75000000e-01] [7.18952025e-01 9.68952025e-01 6.25000000e-01] [7.81047975e-01 3.10479753e-02 1.25000000e-01] [2.18952025e-01 5.31047975e-01 3.75000000e-01] [3.75000000e-01 7.81047975e-01 9.68952025e-01] [1.25000000e-01 2.18952025e-01 4.68952025e-01] [6.25000000e-01 2.81047975e-01 5.31047975e-01] [8.75000000e-01 7.18952025e-01 3.10479753e-02] [9.68952025e-01 3.75000000e-01 7.81047975e-01] [4.68952025e-01 1.25000000e-01 2.18952025e-01] [5.31047975e-01 6.25000000e-01 2.81047975e-01] [3.10479753e-02 8.75000000e-01 7.18952025e-01] [7.81047975e-01 9.68952025e-01 3.75000000e-01] [2.18952025e-01 4.68952025e-01 1.25000000e-01] [2.81047975e-01 5.31047975e-01 6.25000000e-01] [7.18952025e-01 3.10479753e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.0511004642035, 4.585593935879101e-32, 5.255333266424888e-32], [-1.027574849621861e-31, 10.0511004642035, 6.114776741929772e-18], [8.003022350930378e-32, 6.114776741929771e-18, 10.0511004642035]]) forces = [[-9.49818567e-31 -1.54891201e-09 1.54891201e-09] [ 9.91115026e-31 1.54891201e-09 1.54891201e-09] [ 1.15630086e-30 -1.54891201e-09 -1.54891201e-09] [ 1.36278316e-30 1.54891201e-09 -1.54891201e-09] [ 1.54891201e-09 -9.42970612e-28 -1.54891201e-09] [ 1.54891201e-09 9.41814311e-28 1.54891201e-09] [-1.54891201e-09 -9.43961727e-28 -1.54891201e-09] [-1.54891201e-09 9.43548762e-28 1.54891201e-09] [-1.54891201e-09 1.54891201e-09 9.41649125e-28] [ 1.54891201e-09 1.54891201e-09 9.41814311e-28] [-1.54891201e-09 -1.54891201e-09 -9.44044320e-28] [ 1.54891201e-09 -1.54891201e-09 -9.42970612e-28] [-1.54891201e-09 -9.40410231e-28 -1.54891201e-09] [ 1.54891201e-09 -9.43135798e-28 -1.54891201e-09] [-1.54891201e-09 9.42062090e-28 1.54891201e-09] [ 1.54891201e-09 9.43300983e-28 1.54891201e-09] [ 4.95557513e-31 1.54891201e-09 1.54891201e-09] [ 1.10468029e-30 1.54891201e-09 -1.54891201e-09] [-9.91115026e-31 -1.54891201e-09 1.54891201e-09] [ 3.30371675e-31 -1.54891201e-09 -1.54891201e-09] [ 1.54891201e-09 -1.54891201e-09 -9.42640240e-28] [ 1.54891201e-09 1.54891201e-09 9.44292098e-28] [-1.54891201e-09 -1.54891201e-09 -9.41649125e-28] [-1.54891201e-09 1.54891201e-09 9.41607829e-28] [-4.12964594e-31 1.54891201e-09 -1.54891201e-09] [ 1.32148670e-30 -1.54891201e-09 -1.54891201e-09] [-6.19446891e-31 1.54891201e-09 1.54891201e-09] [ 3.30371675e-31 -1.54891201e-09 1.54891201e-09] [-1.54891201e-09 9.42309868e-28 1.54891201e-09] [-1.54891201e-09 -9.42970612e-28 -1.54891201e-09] [ 1.54891201e-09 9.42392461e-28 1.54891201e-09] [ 1.54891201e-09 -9.43053205e-28 -1.54891201e-09] [ 1.54891201e-09 -1.54891201e-09 -9.42640240e-28] [-1.54891201e-09 -1.54891201e-09 -9.42444082e-28] [ 1.54891201e-09 1.54891201e-09 9.43796541e-28] [-1.54891201e-09 1.54891201e-09 9.43383576e-28] [-2.81682666e-41 1.54891201e-09 -1.54891201e-09] [-3.09723446e-32 -1.54891201e-09 -1.54891201e-09] [ 3.51019905e-31 1.54891201e-09 1.54891201e-09] [-1.69315484e-30 -1.54891201e-09 1.54891201e-09] [-1.54891201e-09 9.42640240e-28 1.54891201e-09] [-1.54891201e-09 -9.42392461e-28 -1.54891201e-09] [ 1.54891201e-09 9.42144682e-28 1.54891201e-09] [ 1.54891201e-09 -9.42970612e-28 -1.54891201e-09] [ 1.54891201e-09 -1.54891201e-09 -9.42227275e-28] [-1.54891201e-09 -1.54891201e-09 -9.42970612e-28] [ 1.54891201e-09 1.54891201e-09 9.41711070e-28] [-1.54891201e-09 1.54891201e-09 9.43796541e-28] [ 5.78150432e-31 6.60743351e-31 -1.65185838e-30] [-7.02039810e-31 3.30371675e-31 2.00987846e-49] [ 4.95557513e-31 2.47778757e-30 -2.64297340e-30] [-1.56926546e-30 2.47778757e-30 1.98223005e-30] [ 9.91115026e-31 -2.23000881e-30 -2.31260173e-30] [ 1.65185838e-31 -8.25929189e-31 3.30371675e-31] [-1.65185838e-30 2.47778757e-31 8.25929189e-32] [ 1.98223005e-30 4.12964594e-31 1.89963713e-30] [ 1.19759732e-30 -1.32148670e-30 -7.84632729e-31] [-7.02039810e-31 9.91115026e-31 -8.25929189e-31] [ 1.44537608e-30 -1.32148670e-30 7.79470672e-31] [ 1.65185838e-30 -2.31260173e-30 1.98739211e-31] [-4.12964594e-31 1.19759732e-30 -1.32148670e-30] [-4.95557513e-31 -4.85233398e-31 -2.64297340e-30] [ 1.32148670e-30 -1.65185838e-31 -9.91115026e-31] [ 9.91115026e-31 -1.44537608e-30 -2.23000881e-30] [-8.67225648e-31 -2.93204862e-30 1.48667254e-30] [-1.78607187e-30 1.65185838e-30 1.00493923e-48] [-8.25929189e-32 -3.05593800e-30 -3.30371675e-31] [ 5.78150432e-31 -1.32148670e-30 -9.91115026e-31] [-1.23889378e-31 -3.30371675e-31 -4.43936939e-31] [-3.30371675e-30 9.91115026e-31 -1.32148670e-30] [-2.06482297e-31 -3.30371675e-31 1.23889378e-30] [-5.78150432e-31 -3.51728731e-49 -5.78150432e-31]] stress = [ 1.51571272e-10 1.51571272e-10 1.51571272e-10 6.78911889e-26 -1.62679178e-34 -3.60343530e-50] energy per atom = -9.088724763679384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0