element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] 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 = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 14:11:33 -420.623738 1.289222 BFGS: 1 14:11:34 -420.871836 0.531221 BFGS: 2 14:11:34 -420.925110 0.453239 BFGS: 3 14:11:34 -420.941129 0.407868 BFGS: 4 14:11:34 -420.963181 0.306218 BFGS: 5 14:11:34 -420.969113 0.273696 BFGS: 6 14:11:34 -420.978386 0.232592 BFGS: 7 14:11:34 -420.990578 0.196253 BFGS: 8 14:11:35 -421.006672 0.234577 BFGS: 9 14:11:35 -421.023594 0.253199 BFGS: 10 14:11:35 -421.040974 0.249963 BFGS: 11 14:11:35 -421.058178 0.232988 BFGS: 12 14:11:35 -421.074561 0.205952 BFGS: 13 14:11:35 -421.089672 0.172437 BFGS: 14 14:11:35 -421.102980 0.134430 BFGS: 15 14:11:35 -421.114246 0.164639 BFGS: 16 14:11:35 -421.123209 0.193796 BFGS: 17 14:11:36 -421.129876 0.219974 BFGS: 18 14:11:36 -421.134629 0.240969 BFGS: 19 14:11:36 -421.138133 0.248528 BFGS: 20 14:11:36 -421.143083 0.242181 BFGS: 21 14:11:36 -421.151163 0.212651 BFGS: 22 14:11:36 -421.161160 0.202210 BFGS: 23 14:11:36 -421.172132 0.238185 BFGS: 24 14:11:36 -421.184180 0.243328 BFGS: 25 14:11:36 -421.194570 0.231333 BFGS: 26 14:11:36 -421.203913 0.212131 BFGS: 27 14:11:37 -421.212412 0.189114 BFGS: 28 14:11:37 -421.220007 0.163792 BFGS: 29 14:11:37 -421.226635 0.137096 BFGS: 30 14:11:37 -421.232223 0.109187 BFGS: 31 14:11:37 -421.236665 0.080242 BFGS: 32 14:11:37 -421.239850 0.050315 BFGS: 33 14:11:37 -421.241665 0.033722 BFGS: 34 14:11:37 -421.242047 0.032744 BFGS: 35 14:11:37 -421.242091 0.032558 BFGS: 36 14:11:37 -421.242345 0.031011 BFGS: 37 14:11:37 -421.242537 0.029447 BFGS: 38 14:11:38 -421.243119 0.036235 BFGS: 39 14:11:38 -421.243892 0.040190 BFGS: 40 14:11:38 -421.244655 0.027217 BFGS: 41 14:11:38 -421.244935 0.008564 BFGS: 42 14:11:38 -421.244972 0.000878 BFGS: 43 14:11:38 -421.244973 0.000077 BFGS: 44 14:11:38 -421.244973 0.000018 BFGS: 45 14:11:38 -421.244973 0.000006 BFGS: 46 14:11:38 -421.244973 0.000002 BFGS: 47 14:11:38 -421.244973 0.000001 BFGS: 48 14:11:38 -421.244973 0.000000 BFGS: 49 14:11:38 -421.244973 0.000000 BFGS: 50 14:11:38 -421.244973 0.000000 Minimization converged after 50 steps. Maximum force component: 9.08038715920212e-09 eV/Angstrom Maximum stress component: 3.227791731549324e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.60694165e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.63032154e-33 7.50000000e-01] [2.08188517e-01 0.00000000e+00 0.00000000e+00] [2.91811483e-01 5.00000000e-01 7.05298045e-37] [7.91811483e-01 8.22846046e-38 2.64485798e-36] [7.08188517e-01 5.00000000e-01 0.00000000e+00] [7.91811483e-01 5.00000000e-01 5.00000000e-01] [7.08188517e-01 0.00000000e+00 5.00000000e-01] [2.08188517e-01 5.00000000e-01 5.00000000e-01] [2.91811483e-01 2.31649730e-36 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.12438500e-01] [5.00000000e-01 5.00000000e-01 6.12438500e-01] [1.00000000e+00 0.00000000e+00 3.87561500e-01] [5.00000000e-01 5.00000000e-01 3.87561500e-01] [1.00000000e+00 5.00000000e-01 8.87561500e-01] [5.00000000e-01 0.00000000e+00 8.87561500e-01] [1.00000000e+00 5.00000000e-01 1.12438500e-01] [5.00000000e-01 0.00000000e+00 1.12438500e-01] [2.50000000e-01 2.50000000e-01 6.22501429e-01] [7.50000000e-01 2.50000000e-01 3.77498571e-01] [7.50000000e-01 2.50000000e-01 8.77498571e-01] [2.50000000e-01 2.50000000e-01 1.22501429e-01] [7.50000000e-01 7.50000000e-01 6.22501429e-01] [2.50000000e-01 7.50000000e-01 3.77498571e-01] [2.50000000e-01 7.50000000e-01 8.77498571e-01] [7.50000000e-01 7.50000000e-01 1.22501429e-01] [7.01140187e-01 6.27263021e-02 8.79399736e-01] [7.98859813e-01 4.37273698e-01 8.79399736e-01] [2.98859813e-01 6.27263021e-02 1.20600264e-01] [2.01140187e-01 4.37273698e-01 1.20600264e-01] [2.98859813e-01 4.37273698e-01 6.20600264e-01] [2.01140187e-01 6.27263021e-02 6.20600264e-01] [7.01140187e-01 4.37273698e-01 3.79399736e-01] [7.98859813e-01 6.27263021e-02 3.79399736e-01] [2.01140187e-01 5.62726302e-01 8.79399736e-01] [2.98859813e-01 9.37273698e-01 8.79399736e-01] [7.98859813e-01 5.62726302e-01 1.20600264e-01] [7.01140187e-01 9.37273698e-01 1.20600264e-01] [7.98859813e-01 9.37273698e-01 6.20600264e-01] [7.01140187e-01 5.62726302e-01 6.20600264e-01] [2.01140187e-01 9.37273698e-01 3.79399736e-01] [2.98859813e-01 5.62726302e-01 3.79399736e-01]] cellpar = Cell([7.629429579568276, 8.36849279184376, 11.365038938972253]) forces = [[-7.52319841e-31 -8.25197100e-31 1.12067936e-30] [-1.50463968e-30 4.12598550e-31 2.80169841e-31] [-7.52319841e-31 -8.25197100e-31 0.00000000e+00] [-4.93709895e-31 4.12598550e-31 5.60339682e-31] [ 1.50463968e-30 0.00000000e+00 0.00000000e+00] [ 7.52319841e-31 -1.44409492e-30 2.64410287e-30] [ 5.64239880e-31 0.00000000e+00 1.12067936e-30] [-7.52319841e-31 6.44685234e-31 -5.60339682e-31] [-8.11389470e-09 -8.25197100e-31 1.12067936e-30] [ 8.11389470e-09 8.25197100e-31 0.00000000e+00] [ 8.11389470e-09 6.70472644e-31 1.12067936e-30] [-8.11389470e-09 -8.25197100e-31 0.00000000e+00] [ 8.11389470e-09 8.25197100e-31 -1.12067936e-30] [-8.11389470e-09 -4.12598550e-31 -1.12067936e-30] [-8.11389470e-09 -2.06299275e-31 -1.12067936e-30] [ 8.11389470e-09 8.25197100e-31 -1.12067936e-30] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [-4.70199900e-32 3.30078840e-30 1.85945231e-09] [ 9.40399801e-31 0.00000000e+00 -1.85945231e-09] [-1.88079960e-31 -3.30078840e-30 -1.85945231e-09] [ 7.52319841e-31 1.65039420e-30 1.85945231e-09] [ 8.46359821e-31 -3.30078840e-30 1.85945231e-09] [-2.58609945e-31 0.00000000e+00 -1.85945231e-09] [ 5.64239880e-31 2.47559130e-30 -1.85945231e-09] [-3.76159920e-31 -1.65039420e-30 1.85945231e-09] [-3.65477881e-10 8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 5.88855790e-10] [-3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 -5.88855790e-10] [-3.65477881e-10 8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 5.88855790e-10] [-3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 -5.88855790e-10]] stress = [-3.75443856e-11 3.22779173e-10 -7.27181435e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.775936938919724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0