element(s): ['Sn'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7273'] model name: MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[6.7273, 0, 0], [0, 6.7273, 0], [0, 0, 6.7273]] ========================================= Step Time Energy fmax BFGS: 0 22:52:34 -24.625163 1.336357 BFGS: 1 22:52:34 -24.700719 1.301927 BFGS: 2 22:52:35 -24.888952 1.206582 BFGS: 3 22:52:35 -25.062303 1.103437 BFGS: 4 22:52:35 -25.219572 0.992078 BFGS: 5 22:52:35 -25.359495 0.872073 BFGS: 6 22:52:36 -25.480739 0.742968 BFGS: 7 22:52:36 -25.581907 0.604291 BFGS: 8 22:52:36 -25.661523 0.455547 BFGS: 9 22:52:36 -25.718041 0.296218 BFGS: 10 22:52:37 -25.749833 0.125766 BFGS: 11 22:52:37 -25.756439 0.007462 BFGS: 12 22:52:37 -25.756462 0.000172 BFGS: 13 22:52:37 -25.756462 0.000000 BFGS: 14 22:52:38 -25.756462 0.000000 Minimization converged after 14 steps. Maximum force component: 2.3066229358081663e-32 eV/Angstrom Maximum stress component: 2.0664898911779284e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[1.28281930e-34 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.02659051e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.303511064958486, 3.9379153469867e-34, -2.5749927475616275e-33], [7.004882342297921e-33, 6.303511064958486, 3.9294984913530585e-17], [-3.992481894870692e-33, 3.92949849135306e-17, 6.303511064958486]]) forces = [[ 2.30662294e-32 -1.61868276e-32 -1.53774862e-32] [ 6.47473105e-33 -1.04202703e-32 -6.07006036e-33] [ 6.47473105e-33 1.61868276e-33 -1.21401207e-32] [-1.29494621e-32 -6.47473105e-33 -2.22568880e-33] [ 9.71209657e-33 4.85604829e-33 7.08173708e-33] [ 2.18522173e-32 1.61868276e-33 1.09261086e-32] [-8.09341381e-33 1.13307793e-32 9.71209657e-33] [-4.85604829e-33 9.58605583e-50 1.53774862e-32]] stress = [-2.06648989e-13 -2.06648989e-13 -2.06648989e-13 4.23958898e-29 -3.03551695e-62 -5.54097895e-62] energy per atom = -3.219557717437278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0