element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:33 -210.138914 0.7625 BFGS: 1 14:21:33 -210.292163 0.4142 BFGS: 2 14:21:33 -210.375866 0.1708 BFGS: 3 14:21:33 -210.386930 0.1637 BFGS: 4 14:21:33 -210.392571 0.1574 BFGS: 5 14:21:33 -210.395081 0.1534 BFGS: 6 14:21:33 -210.398559 0.1458 BFGS: 7 14:21:33 -210.403319 0.1331 BFGS: 8 14:21:33 -210.412692 0.1265 BFGS: 9 14:21:33 -210.424380 0.1228 BFGS: 10 14:21:33 -210.435354 0.1115 BFGS: 11 14:21:33 -210.442114 0.0505 BFGS: 12 14:21:33 -210.442772 0.0145 BFGS: 13 14:21:34 -210.442847 0.0006 BFGS: 14 14:21:34 -210.442847 0.0001 BFGS: 15 14:21:34 -210.442847 0.0000 BFGS: 16 14:21:34 -210.442847 0.0000 BFGS: 17 14:21:34 -210.442847 0.0000 BFGS: 18 14:21:34 -210.442847 0.0000 Minimization converged after 18 steps. Maximum force component: 7.272289391050777e-09 eV/Angstrom Maximum stress component: 4.030743422162048e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.00308947e-36 5.00000000e-01 2.50000000e-01] [2.25693385e-36 5.00000000e-01 7.50000000e-01] [6.83815379e-01 6.83815379e-01 6.83815379e-01] [3.16184621e-01 3.16184621e-01 6.83815379e-01] [3.16184621e-01 6.83815379e-01 3.16184621e-01] [6.83815379e-01 3.16184621e-01 3.16184621e-01] [1.83815379e-01 1.83815379e-01 8.16184621e-01] [8.16184621e-01 8.16184621e-01 8.16184621e-01] [1.83815379e-01 8.16184621e-01 1.83815379e-01] [8.16184621e-01 1.83815379e-01 1.83815379e-01] [3.16184621e-01 3.16184621e-01 3.16184621e-01] [6.83815379e-01 6.83815379e-01 3.16184621e-01] [6.83815379e-01 3.16184621e-01 6.83815379e-01] [3.16184621e-01 6.83815379e-01 6.83815379e-01] [8.16184621e-01 8.16184621e-01 1.83815379e-01] [1.83815379e-01 1.83815379e-01 1.83815379e-01] [8.16184621e-01 1.83815379e-01 8.16184621e-01] [1.83815379e-01 8.16184621e-01 8.16184621e-01] [1.25291631e-36 3.05557276e-01 1.18585498e-01] [2.47590650e-37 6.94442724e-01 1.18585498e-01] [0.00000000e+00 3.05557276e-01 8.81414502e-01] [0.00000000e+00 6.94442724e-01 8.81414502e-01] [1.18585498e-01 2.36547841e-36 3.05557276e-01] [1.18585498e-01 0.00000000e+00 6.94442724e-01] [8.81414502e-01 0.00000000e+00 3.05557276e-01] [8.81414502e-01 2.36547841e-36 6.94442724e-01] [3.05557276e-01 1.18585498e-01 2.95684802e-37] [6.94442724e-01 1.18585498e-01 0.00000000e+00] [3.05557276e-01 8.81414502e-01 0.00000000e+00] [6.94442724e-01 8.81414502e-01 0.00000000e+00] [8.05557276e-01 5.00000000e-01 3.81414502e-01] [1.94442724e-01 5.00000000e-01 3.81414502e-01] [8.05557276e-01 5.00000000e-01 6.18585498e-01] [1.94442724e-01 5.00000000e-01 6.18585498e-01] [5.00000000e-01 6.18585498e-01 1.94442724e-01] [5.00000000e-01 6.18585498e-01 8.05557276e-01] [5.00000000e-01 3.81414502e-01 1.94442724e-01] [5.00000000e-01 3.81414502e-01 8.05557276e-01] [6.18585498e-01 8.05557276e-01 5.00000000e-01] [6.18585498e-01 1.94442724e-01 5.00000000e-01] [3.81414502e-01 8.05557276e-01 5.00000000e-01] [3.81414502e-01 1.94442724e-01 5.00000000e-01]] cellpar = Cell([[10.177274998662792, -4.930111597680669e-32, 2.7660877490401237e-34], [-2.8711222545251954e-32, 10.177274998662792, 1.7593196009453943e-19], [5.361402326698914e-34, 1.759319600945229e-19, 10.177274998662792]]) forces = [[-1.67259466e-31 8.36297330e-32 1.44568589e-51] [ 1.67259466e-31 2.50889199e-31 1.67259466e-31] [-1.67259466e-31 8.10244229e-64 -4.54595518e-66] [ 1.67259466e-31 -2.89137178e-51 -1.67259466e-31] [ 4.67451895e-64 -1.67259466e-31 -8.36297330e-32] [-1.67259466e-31 1.67259466e-31 2.89137178e-51] [-2.40396675e-10 -2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 -2.40396675e-10 2.40396675e-10] [-2.40396675e-10 2.40396675e-10 2.40396675e-10] [-2.40396675e-10 -2.40396675e-10 2.40396675e-10] [ 2.40396675e-10 2.40396675e-10 2.40396675e-10] [-2.40396675e-10 2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 -2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 2.40396675e-10 2.40396675e-10] [-2.40396675e-10 -2.40396675e-10 2.40396675e-10] [-2.40396675e-10 2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 -2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 2.40396675e-10 -2.40396675e-10] [-2.40396675e-10 -2.40396675e-10 -2.40396675e-10] [ 2.40396675e-10 -2.40396675e-10 2.40396675e-10] [-2.40396675e-10 2.40396675e-10 2.40396675e-10] [ 2.74617792e-42 -8.37639041e-10 7.27228939e-09] [-1.67259466e-31 8.37639041e-10 7.27228939e-09] [ 1.97996753e-42 -8.37639041e-10 -7.27228939e-09] [ 8.36297330e-32 8.37639041e-10 -7.27228939e-09] [ 7.27228939e-09 -1.44800527e-29 -8.37639041e-10] [ 7.27228939e-09 1.43127932e-29 8.37639041e-10] [-7.27228939e-09 -1.44800527e-29 -8.37639041e-10] [-7.27228939e-09 1.45636824e-29 8.37639041e-10] [-8.37639041e-10 7.27228939e-09 1.25714214e-28] [ 8.37639041e-10 7.27228939e-09 1.25463325e-28] [-8.37639041e-10 -7.27228939e-09 -1.25714214e-28] [ 8.37639041e-10 -7.27228939e-09 -1.25630584e-28] [-8.37639041e-10 -1.25588769e-28 -7.27228939e-09] [ 8.37639041e-10 -1.25756029e-28 -7.27228939e-09] [-8.37639041e-10 1.25748189e-28 7.27228939e-09] [ 8.37639041e-10 1.25682853e-28 7.27228939e-09] [-1.04537166e-31 7.27228939e-09 8.37639041e-10] [-2.05600626e-41 7.27228939e-09 -8.37639041e-10] [-8.36297330e-32 -7.27228939e-09 8.37639041e-10] [ 1.88166899e-31 -7.27228939e-09 -8.37639041e-10] [ 7.27228939e-09 -8.37639041e-10 -1.44905064e-29] [ 7.27228939e-09 8.37639041e-10 1.43938095e-29] [-7.27228939e-09 -8.37639041e-10 -1.43127932e-29] [-7.27228939e-09 8.37639041e-10 1.44173304e-29]] stress = [ 4.03074342e-11 4.03074342e-11 4.03074342e-11 -3.15598985e-28 -1.62481236e-60 -4.71082212e-60] energy per atom = -4.5748444979941665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0