element(s): ['Sn'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0296', '0.5410475'] model name: MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[6.0296, 0, 0], [0, 6.0296, 0], [0, 0, 3.2623]] ========================================= Step Time Energy fmax BFGS: 0 09:49:07 -12.208481 1.110934 BFGS: 1 09:49:07 -12.249457 1.028221 BFGS: 2 09:49:07 -12.353784 0.740569 BFGS: 3 09:49:07 -12.417640 0.408425 BFGS: 4 09:49:07 -12.437480 0.269997 BFGS: 5 09:49:07 -12.438557 0.237818 BFGS: 6 09:49:07 -12.443396 0.129927 BFGS: 7 09:49:07 -12.450035 0.157988 BFGS: 8 09:49:07 -12.456375 0.119022 BFGS: 9 09:49:07 -12.459800 0.027635 BFGS: 10 09:49:07 -12.459924 0.002831 BFGS: 11 09:49:07 -12.459926 0.001265 BFGS: 12 09:49:07 -12.459926 0.000090 BFGS: 13 09:49:07 -12.459926 0.000033 BFGS: 14 09:49:07 -12.459926 0.000002 BFGS: 15 09:49:07 -12.459926 0.000000 BFGS: 16 09:49:07 -12.459926 0.000000 Minimization converged after 16 steps. Maximum force component: 2.0792808700665095e-32 eV/Angstrom Maximum stress component: 1.0489662953015734e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn', 'Sn', 'Sn'] basis = [[3.97046849e-34 4.62764805e-41 2.83273140e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.682233436662052, -4.155710803280665e-36, 4.251836381413605e-53], [1.8029011236797202e-36, 5.682233436662052, 2.4497456382091735e-17], [8.987109207459616e-53, 1.3327092758545326e-17, 3.333887355655729]]) forces = [[-2.73589588e-33 -1.31323002e-32 -1.02733336e-32] [ 3.83025423e-33 -6.97653450e-33 -9.81183618e-33] [ 1.31323002e-32 -8.75486682e-33 1.02733336e-32] [ 2.07928087e-32 -2.56490239e-33 7.70500019e-33]] stress = [ 4.41146563e-12 4.41146563e-12 -1.04896630e-11 -3.33260146e-28 1.27080965e-36 3.82376346e-53] energy per atom = -3.1149815183239205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0