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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 18:17:20 -363.262209 0.6529 BFGS: 1 18:17:20 -363.477538 0.4320 BFGS: 2 18:17:20 -363.609138 0.4164 BFGS: 3 18:17:20 -363.686353 0.4028 BFGS: 4 18:17:20 -363.725945 0.3944 BFGS: 5 18:17:21 -363.769760 0.3818 BFGS: 6 18:17:22 -363.791625 0.3727 BFGS: 7 18:17:22 -363.817908 0.3585 BFGS: 8 18:17:24 -363.858537 0.4114 BFGS: 9 18:17:24 -363.899835 0.4635 BFGS: 10 18:17:25 -363.942104 0.4693 BFGS: 11 18:17:26 -363.983815 0.4465 BFGS: 12 18:17:26 -364.023301 0.4048 BFGS: 13 18:17:27 -364.059109 0.3502 BFGS: 14 18:17:27 -364.090142 0.2867 BFGS: 15 18:17:28 -364.115709 0.2174 BFGS: 16 18:17:29 -364.135538 0.1443 BFGS: 17 18:17:30 -364.149817 0.0999 BFGS: 18 18:17:30 -364.159424 0.0753 BFGS: 19 18:17:30 -364.166579 0.0784 BFGS: 20 18:17:30 -364.174766 0.1290 BFGS: 21 18:17:31 -364.190305 0.1775 BFGS: 22 18:17:31 -364.210977 0.1949 BFGS: 23 18:17:32 -364.230885 0.1406 BFGS: 24 18:17:32 -364.235680 0.0655 BFGS: 25 18:17:33 -364.236918 0.0081 BFGS: 26 18:17:33 -364.236968 0.0019 BFGS: 27 18:17:33 -364.236976 0.0006 BFGS: 28 18:17:34 -364.236978 0.0001 BFGS: 29 18:17:34 -364.236978 0.0000 BFGS: 30 18:17:35 -364.236978 0.0000 BFGS: 31 18:17:35 -364.236978 0.0000 BFGS: 32 18:17:35 -364.236978 0.0000 BFGS: 33 18:17:35 -364.236978 0.0000 BFGS: 34 18:17:35 -364.236978 0.0000 BFGS: 35 18:17:36 -364.236978 0.0000 BFGS: 36 18:17:36 -364.236978 0.0000 Minimization converged after 36 steps. Maximum force component: 3.023736871998751e-09 eV/Angstrom Maximum stress component: 3.605118767340368e-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([[12.61702775050283, -1.2653572225866076e-32, 4.1646352072994805e-34], [-7.457696799381731e-32, 12.61702775050283, 2.7598250157079924e-18], [-1.7779137098548747e-32, 2.759825015708226e-18, 12.61702775050283]]) forces = [[ 4.14711664e-31 -4.14711664e-31 -4.14711664e-31] [ 6.22067496e-31 6.22067496e-31 6.22067496e-31] [ 3.02373687e-09 3.02373687e-09 3.02373687e-09] [-3.02373687e-09 -3.02373687e-09 3.02373687e-09] [-3.02373687e-09 3.02373687e-09 -3.02373687e-09] [ 3.02373687e-09 -3.02373687e-09 -3.02373687e-09] [ 3.02373687e-09 3.02373687e-09 3.02373687e-09] [-3.02373687e-09 -3.02373687e-09 3.02373687e-09] [-3.02373687e-09 3.02373687e-09 -3.02373687e-09] [ 3.02373687e-09 -3.02373687e-09 -3.02373687e-09] [ 2.92526353e-09 2.92526353e-09 -1.41707941e-09] [-2.92526353e-09 -2.92526353e-09 -1.41707941e-09] [-2.92526353e-09 2.92526353e-09 1.41707941e-09] [ 2.92526353e-09 -2.92526353e-09 1.41707941e-09] [-1.41707941e-09 2.92526353e-09 2.92526353e-09] [-1.41707941e-09 -2.92526353e-09 -2.92526353e-09] [ 1.41707941e-09 -2.92526353e-09 2.92526353e-09] [ 1.41707941e-09 2.92526353e-09 -2.92526353e-09] [ 2.92526353e-09 -1.41707941e-09 2.92526353e-09] [-2.92526353e-09 -1.41707941e-09 -2.92526353e-09] [ 2.92526353e-09 1.41707941e-09 -2.92526353e-09] [-2.92526353e-09 1.41707941e-09 2.92526353e-09] [ 2.92526353e-09 2.92526353e-09 -1.41707941e-09] [-2.92526353e-09 -2.92526353e-09 -1.41707941e-09] [-2.92526353e-09 2.92526353e-09 1.41707941e-09] [ 2.92526353e-09 -2.92526353e-09 1.41707941e-09] [-1.41707941e-09 2.92526353e-09 2.92526353e-09] [-1.41707941e-09 -2.92526353e-09 -2.92526353e-09] [ 1.41707941e-09 -2.92526353e-09 2.92526353e-09] [ 1.41707941e-09 2.92526353e-09 -2.92526353e-09] [ 2.92526353e-09 -1.41707941e-09 2.92526353e-09] [-2.92526353e-09 -1.41707941e-09 -2.92526353e-09] [ 2.92526353e-09 1.41707941e-09 -2.92526353e-09] [-2.92526353e-09 1.41707941e-09 2.92526353e-09] [ 1.54753921e-10 -2.08912188e-09 8.63577999e-10] [-1.54753921e-10 2.08912188e-09 8.63577999e-10] [-1.54753921e-10 -2.08912188e-09 -8.63577999e-10] [ 1.54753921e-10 2.08912188e-09 -8.63577999e-10] [ 8.63577999e-10 1.54753921e-10 -2.08912188e-09] [ 8.63577999e-10 -1.54753921e-10 2.08912188e-09] [-8.63577999e-10 -1.54753921e-10 -2.08912188e-09] [-8.63577999e-10 1.54753921e-10 2.08912188e-09] [-2.08912188e-09 8.63577999e-10 1.54753921e-10] [ 2.08912188e-09 8.63577999e-10 -1.54753921e-10] [-2.08912188e-09 -8.63577999e-10 -1.54753921e-10] [ 2.08912188e-09 -8.63577999e-10 1.54753921e-10] [-2.08912188e-09 1.54753921e-10 8.63577999e-10] [ 2.08912188e-09 -1.54753921e-10 8.63577999e-10] [-2.08912188e-09 -1.54753921e-10 -8.63577999e-10] [ 2.08912188e-09 1.54753921e-10 -8.63577999e-10] [ 1.54753921e-10 8.63577999e-10 -2.08912188e-09] [-1.54753921e-10 8.63577999e-10 2.08912188e-09] [-1.54753921e-10 -8.63577999e-10 -2.08912188e-09] [ 1.54753921e-10 -8.63577999e-10 2.08912188e-09] [ 8.63577999e-10 -2.08912188e-09 1.54753921e-10] [ 8.63577999e-10 2.08912188e-09 -1.54753921e-10] [-8.63577999e-10 -2.08912188e-09 -1.54753921e-10] [-8.63577999e-10 2.08912188e-09 1.54753921e-10] [ 1.54753921e-10 -2.08912188e-09 8.63577999e-10] [-1.54753921e-10 2.08912188e-09 8.63577999e-10] [-1.54753921e-10 -2.08912188e-09 -8.63577999e-10] [ 1.54753921e-10 2.08912188e-09 -8.63577999e-10] [ 8.63577999e-10 1.54753921e-10 -2.08912188e-09] [ 8.63577999e-10 -1.54753921e-10 2.08912188e-09] [-8.63577999e-10 -1.54753921e-10 -2.08912188e-09] [-8.63577999e-10 1.54753921e-10 2.08912188e-09] [-2.08912188e-09 8.63577999e-10 1.54753921e-10] [ 2.08912188e-09 8.63577999e-10 -1.54753921e-10] [-2.08912188e-09 -8.63577999e-10 -1.54753921e-10] [ 2.08912188e-09 -8.63577999e-10 1.54753921e-10] [-2.08912188e-09 1.54753921e-10 8.63577999e-10] [ 2.08912188e-09 -1.54753921e-10 8.63577999e-10] [-2.08912188e-09 -1.54753921e-10 -8.63577999e-10] [ 2.08912188e-09 1.54753921e-10 -8.63577999e-10] [ 1.54753921e-10 8.63577999e-10 -2.08912188e-09] [-1.54753921e-10 8.63577999e-10 2.08912188e-09] [-1.54753921e-10 -8.63577999e-10 -2.08912188e-09] [ 1.54753921e-10 -8.63577999e-10 2.08912188e-09] [ 8.63577999e-10 -2.08912188e-09 1.54753921e-10] [ 8.63577999e-10 2.08912188e-09 -1.54753921e-10] [-8.63577999e-10 -2.08912188e-09 -1.54753921e-10] [-8.63577999e-10 2.08912188e-09 1.54753921e-10]] stress = [ 3.60511877e-12 3.60511877e-12 3.60511877e-12 1.22522205e-28 -2.06478614e-34 -9.52109900e-51] energy per atom = -4.441914365481939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0