element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 17:20:13 -363.262209 0.652866 BFGS: 1 17:20:13 -363.477538 0.431990 BFGS: 2 17:20:13 -363.609138 0.416376 BFGS: 3 17:20:14 -363.686353 0.402764 BFGS: 4 17:20:14 -363.725945 0.394417 BFGS: 5 17:20:14 -363.769760 0.381845 BFGS: 6 17:20:15 -363.791625 0.372659 BFGS: 7 17:20:15 -363.817908 0.358514 BFGS: 8 17:20:16 -363.858537 0.411438 BFGS: 9 17:20:16 -363.899835 0.463478 BFGS: 10 17:20:17 -363.942104 0.469285 BFGS: 11 17:20:17 -363.983815 0.446539 BFGS: 12 17:20:17 -364.023301 0.404820 BFGS: 13 17:20:18 -364.059109 0.350183 BFGS: 14 17:20:19 -364.090142 0.286748 BFGS: 15 17:20:19 -364.115709 0.217414 BFGS: 16 17:20:20 -364.135538 0.144271 BFGS: 17 17:20:21 -364.149817 0.099894 BFGS: 18 17:20:21 -364.159424 0.075253 BFGS: 19 17:20:22 -364.166579 0.078387 BFGS: 20 17:20:22 -364.174766 0.129039 BFGS: 21 17:20:22 -364.190305 0.177473 BFGS: 22 17:20:23 -364.210977 0.194948 BFGS: 23 17:20:23 -364.230885 0.140623 BFGS: 24 17:20:24 -364.235680 0.065528 BFGS: 25 17:20:24 -364.236918 0.008113 BFGS: 26 17:20:25 -364.236968 0.001907 BFGS: 27 17:20:25 -364.236976 0.000624 BFGS: 28 17:20:26 -364.236978 0.000148 BFGS: 29 17:20:26 -364.236978 0.000038 BFGS: 30 17:20:27 -364.236978 0.000008 BFGS: 31 17:20:27 -364.236978 0.000002 BFGS: 32 17:20:28 -364.236978 0.000000 BFGS: 33 17:20:28 -364.236978 0.000000 BFGS: 34 17:20:28 -364.236978 0.000000 BFGS: 35 17:20:29 -364.236978 0.000000 BFGS: 36 17:20:29 -364.236978 0.000000 Minimization converged after 36 steps. Maximum force component: 3.0237310514232467e-09 eV/Angstrom Maximum stress component: 3.6054464983580224e-12 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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10798913 0.10798913 0.10798913] [0.89201087 0.89201087 0.10798913] [0.89201087 0.10798913 0.89201087] [0.10798913 0.89201087 0.89201087] [0.60798913 0.60798913 0.60798913] [0.39201087 0.39201087 0.60798913] [0.39201087 0.60798913 0.39201087] [0.60798913 0.39201087 0.39201087] [0.06752101 0.06752101 0.28848018] [0.93247899 0.93247899 0.28848018] [0.93247899 0.06752101 0.71151982] [0.06752101 0.93247899 0.71151982] [0.28848018 0.06752101 0.06752101] [0.28848018 0.93247899 0.93247899] [0.71151982 0.93247899 0.06752101] [0.71151982 0.06752101 0.93247899] [0.06752101 0.28848018 0.06752101] [0.93247899 0.28848018 0.93247899] [0.06752101 0.71151982 0.93247899] [0.93247899 0.71151982 0.06752101] [0.56752101 0.56752101 0.78848018] [0.43247899 0.43247899 0.78848018] [0.43247899 0.56752101 0.21151982] [0.56752101 0.43247899 0.21151982] [0.78848018 0.56752101 0.56752101] [0.78848018 0.43247899 0.43247899] [0.21151982 0.43247899 0.56752101] [0.21151982 0.56752101 0.43247899] [0.56752101 0.78848018 0.56752101] [0.43247899 0.78848018 0.43247899] [0.56752101 0.21151982 0.43247899] [0.43247899 0.21151982 0.56752101] [0.52226443 0.86775615 0.73483009] [0.47773557 0.13224385 0.73483009] [0.47773557 0.86775615 0.26516991] [0.52226443 0.13224385 0.26516991] [0.73483009 0.52226443 0.86775615] [0.73483009 0.47773557 0.13224385] [0.26516991 0.47773557 0.86775615] [0.26516991 0.52226443 0.13224385] [0.86775615 0.73483009 0.52226443] [0.13224385 0.73483009 0.47773557] [0.86775615 0.26516991 0.47773557] [0.13224385 0.26516991 0.52226443] [0.86775615 0.52226443 0.73483009] [0.13224385 0.47773557 0.73483009] [0.86775615 0.47773557 0.26516991] [0.13224385 0.52226443 0.26516991] [0.52226443 0.73483009 0.86775615] [0.47773557 0.73483009 0.13224385] [0.47773557 0.26516991 0.86775615] [0.52226443 0.26516991 0.13224385] [0.73483009 0.86775615 0.52226443] [0.73483009 0.13224385 0.47773557] [0.26516991 0.86775615 0.47773557] [0.26516991 0.13224385 0.52226443] [0.02226443 0.36775615 0.23483009] [0.97773557 0.63224385 0.23483009] [0.97773557 0.36775615 0.76516991] [0.02226443 0.63224385 0.76516991] [0.23483009 0.02226443 0.36775615] [0.23483009 0.97773557 0.63224385] [0.76516991 0.97773557 0.36775615] [0.76516991 0.02226443 0.63224385] [0.36775615 0.23483009 0.02226443] [0.63224385 0.23483009 0.97773557] [0.36775615 0.76516991 0.97773557] [0.63224385 0.76516991 0.02226443] [0.36775615 0.02226443 0.23483009] [0.63224385 0.97773557 0.23483009] [0.36775615 0.97773557 0.76516991] [0.63224385 0.02226443 0.76516991] [0.02226443 0.23483009 0.36775615] [0.97773557 0.23483009 0.63224385] [0.97773557 0.76516991 0.36775615] [0.02226443 0.76516991 0.63224385] [0.23483009 0.36775615 0.02226443] [0.23483009 0.63224385 0.97773557] [0.76516991 0.36775615 0.97773557] [0.76516991 0.63224385 0.02226443]] cellpar = Cell([[12.617027750502846, 2.4402957886671844e-33, -5.001046063760871e-35], [1.3730122564981552e-33, 12.617027750502846, -1.241368876795237e-19], [4.786976815152808e-35, -1.2413688767932378e-19, 12.617027750502846]]) forces = [[ 1.15689889e-72 -3.00009449e-57 3.04923671e-37] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.02373105e-09 3.02373105e-09 3.02373105e-09] [-3.02373105e-09 -3.02373105e-09 3.02373105e-09] [-3.02373105e-09 3.02373105e-09 -3.02373105e-09] [ 3.02373105e-09 -3.02373105e-09 -3.02373105e-09] [ 3.02373105e-09 3.02373105e-09 3.02373105e-09] [-3.02373105e-09 -3.02373105e-09 3.02373105e-09] [-3.02373105e-09 3.02373105e-09 -3.02373105e-09] [ 3.02373105e-09 -3.02373105e-09 -3.02373105e-09] [ 2.92527039e-09 2.92527039e-09 -1.41709520e-09] [-2.92527039e-09 -2.92527039e-09 -1.41709520e-09] [-2.92527039e-09 2.92527039e-09 1.41709520e-09] [ 2.92527039e-09 -2.92527039e-09 1.41709520e-09] [-1.41709520e-09 2.92527039e-09 2.92527039e-09] [-1.41709520e-09 -2.92527039e-09 -2.92527039e-09] [ 1.41709520e-09 -2.92527039e-09 2.92527039e-09] [ 1.41709520e-09 2.92527039e-09 -2.92527039e-09] [ 2.92527039e-09 -1.41709520e-09 2.92527039e-09] [-2.92527039e-09 -1.41709520e-09 -2.92527039e-09] [ 2.92527039e-09 1.41709520e-09 -2.92527039e-09] [-2.92527039e-09 1.41709520e-09 2.92527039e-09] [ 2.92527039e-09 2.92527039e-09 -1.41709520e-09] [-2.92527039e-09 -2.92527039e-09 -1.41709520e-09] [-2.92527039e-09 2.92527039e-09 1.41709520e-09] [ 2.92527039e-09 -2.92527039e-09 1.41709520e-09] [-1.41709520e-09 2.92527039e-09 2.92527039e-09] [-1.41709520e-09 -2.92527039e-09 -2.92527039e-09] [ 1.41709520e-09 -2.92527039e-09 2.92527039e-09] [ 1.41709520e-09 2.92527039e-09 -2.92527039e-09] [ 2.92527039e-09 -1.41709520e-09 2.92527039e-09] [-2.92527039e-09 -1.41709520e-09 -2.92527039e-09] [ 2.92527039e-09 1.41709520e-09 -2.92527039e-09] [-2.92527039e-09 1.41709520e-09 2.92527039e-09] [ 1.54742628e-10 -2.08905678e-09 8.63582099e-10] [-1.54742628e-10 2.08905678e-09 8.63582099e-10] [-1.54742628e-10 -2.08905678e-09 -8.63582099e-10] [ 1.54742628e-10 2.08905678e-09 -8.63582099e-10] [ 8.63582099e-10 1.54742628e-10 -2.08905678e-09] [ 8.63582099e-10 -1.54742628e-10 2.08905678e-09] [-8.63582099e-10 -1.54742628e-10 -2.08905678e-09] [-8.63582099e-10 1.54742628e-10 2.08905678e-09] [-2.08905678e-09 8.63582099e-10 1.54742628e-10] [ 2.08905678e-09 8.63582099e-10 -1.54742628e-10] [-2.08905678e-09 -8.63582099e-10 -1.54742628e-10] [ 2.08905678e-09 -8.63582099e-10 1.54742628e-10] [-2.08905678e-09 1.54742628e-10 8.63582099e-10] [ 2.08905678e-09 -1.54742628e-10 8.63582099e-10] [-2.08905678e-09 -1.54742628e-10 -8.63582099e-10] [ 2.08905678e-09 1.54742628e-10 -8.63582099e-10] [ 1.54742628e-10 8.63582099e-10 -2.08905678e-09] [-1.54742628e-10 8.63582099e-10 2.08905678e-09] [-1.54742628e-10 -8.63582099e-10 -2.08905678e-09] [ 1.54742628e-10 -8.63582099e-10 2.08905678e-09] [ 8.63582099e-10 -2.08905678e-09 1.54742628e-10] [ 8.63582099e-10 2.08905678e-09 -1.54742628e-10] [-8.63582099e-10 -2.08905678e-09 -1.54742628e-10] [-8.63582099e-10 2.08905678e-09 1.54742628e-10] [ 1.54742628e-10 -2.08905678e-09 8.63582099e-10] [-1.54742628e-10 2.08905678e-09 8.63582099e-10] [-1.54742628e-10 -2.08905678e-09 -8.63582099e-10] [ 1.54742628e-10 2.08905678e-09 -8.63582099e-10] [ 8.63582099e-10 1.54742628e-10 -2.08905678e-09] [ 8.63582099e-10 -1.54742628e-10 2.08905678e-09] [-8.63582099e-10 -1.54742628e-10 -2.08905678e-09] [-8.63582099e-10 1.54742628e-10 2.08905678e-09] [-2.08905678e-09 8.63582099e-10 1.54742628e-10] [ 2.08905678e-09 8.63582099e-10 -1.54742628e-10] [-2.08905678e-09 -8.63582099e-10 -1.54742628e-10] [ 2.08905678e-09 -8.63582099e-10 1.54742628e-10] [-2.08905678e-09 1.54742628e-10 8.63582099e-10] [ 2.08905678e-09 -1.54742628e-10 8.63582099e-10] [-2.08905678e-09 -1.54742628e-10 -8.63582099e-10] [ 2.08905678e-09 1.54742628e-10 -8.63582099e-10] [ 1.54742628e-10 8.63582099e-10 -2.08905678e-09] [-1.54742628e-10 8.63582099e-10 2.08905678e-09] [-1.54742628e-10 -8.63582099e-10 -2.08905678e-09] [ 1.54742628e-10 -8.63582099e-10 2.08905678e-09] [ 8.63582099e-10 -2.08905678e-09 1.54742628e-10] [ 8.63582099e-10 2.08905678e-09 -1.54742628e-10] [-8.63582099e-10 -2.08905678e-09 -1.54742628e-10] [-8.63582099e-10 2.08905678e-09 1.54742628e-10]] stress = [ 3.60544650e-12 3.60544650e-12 3.60544650e-12 7.10863908e-31 -4.12957227e-34 -7.98899975e-53] energy per atom = -4.441914365481954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0