element(s): ['Mg', 'Nd'] AFLOW prototype label: A12B_tI26_139_fij_a Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2719', '0.5773518', '0.64955982', '0.7121383'] model name: MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Nd'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.64955982 0. 0. ] [0.7121383 0.5 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[10.2719, 0, 0], [0, 10.2719, 0], [0, 0, 5.9305]] ========================================= Step Time Energy fmax BFGS: 0 12:27:36 -44.166566 0.171907 BFGS: 1 12:27:36 -44.170970 0.162244 BFGS: 2 12:27:36 -44.209182 0.106245 BFGS: 3 12:27:36 -44.209669 0.106076 BFGS: 4 12:27:36 -44.210923 0.103487 BFGS: 5 12:27:36 -44.214095 0.093373 BFGS: 6 12:27:36 -44.219774 0.069919 BFGS: 7 12:27:36 -44.225220 0.061969 BFGS: 8 12:27:36 -44.229897 0.053504 BFGS: 9 12:27:36 -44.232808 0.057234 BFGS: 10 12:27:37 -44.233232 0.059206 BFGS: 11 12:27:37 -44.233634 0.060017 BFGS: 12 12:27:37 -44.234162 0.060114 BFGS: 13 12:27:37 -44.235138 0.059418 BFGS: 14 12:27:37 -44.236043 0.057856 BFGS: 15 12:27:37 -44.236485 0.056258 BFGS: 16 12:27:37 -44.236637 0.055196 BFGS: 17 12:27:37 -44.236797 0.053706 BFGS: 18 12:27:37 -44.237167 0.049694 BFGS: 19 12:27:37 -44.237933 0.040271 BFGS: 20 12:27:37 -44.239166 0.028100 BFGS: 21 12:27:37 -44.240307 0.021589 BFGS: 22 12:27:37 -44.240787 0.007294 BFGS: 23 12:27:37 -44.240846 0.001153 BFGS: 24 12:27:37 -44.240849 0.000115 BFGS: 25 12:27:37 -44.240849 0.000005 BFGS: 26 12:27:37 -44.240849 0.000000 BFGS: 27 12:27:37 -44.240849 0.000000 BFGS: 28 12:27:37 -44.240849 0.000000 Minimization converged after 28 steps. Maximum force component: 9.092725988785841e-10 eV/Angstrom Maximum stress component: 2.8272523310306996e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Nd', 'Nd'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [6.44962139e-01 0.00000000e+00 1.00000000e+00] [3.55037861e-01 0.00000000e+00 1.00000000e+00] [0.00000000e+00 6.44962139e-01 1.00000000e+00] [2.35101481e-37 3.55037861e-01 1.00000000e+00] [1.44962139e-01 5.00000000e-01 5.00000000e-01] [8.55037861e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.44962139e-01 5.00000000e-01] [5.00000000e-01 8.55037861e-01 5.00000000e-01] [7.13690608e-01 5.00000000e-01 1.00000000e+00] [2.86309392e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 7.13690608e-01 1.00000000e+00] [5.00000000e-01 2.86309392e-01 1.00000000e+00] [2.13690608e-01 0.00000000e+00 5.00000000e-01] [7.86309392e-01 0.00000000e+00 5.00000000e-01] [6.97256276e-38 2.13690608e-01 5.00000000e-01] [1.59495782e-37 7.86309392e-01 5.00000000e-01] [3.63468838e-85 1.82740443e-48 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[10.390322045633662, -1.311034513634427e-36, 5.112860322692372e-32], [-2.0666242383570957e-36, 10.390322045633665, 7.912131375051138e-18], [-4.741391597055286e-33, 4.555734377326639e-18, 5.873998413692937]]) forces = [[ 1.60088259e-32 -1.04057368e-31 -3.98214412e-31] [ 1.32072814e-31 3.93076331e-49 5.06818343e-31] [-1.12061781e-31 2.08114737e-31 3.34862119e-31] [ 3.76207408e-31 1.92105911e-31 -3.62013102e-31] [ 4.00220647e-32 -1.90104807e-31 5.05687052e-31] [-3.60198582e-32 1.28070607e-31 -6.15422273e-31] [-1.48081639e-31 3.52194170e-31 1.67431060e-31] [ 2.36130182e-31 1.96538166e-49 2.53409171e-31] [-5.91114064e-10 -1.60088259e-32 1.69693641e-33] [ 5.91114064e-10 3.20176518e-32 1.41411371e-34] [ 3.00165485e-32 -5.91114064e-10 -4.50129998e-28] [-1.40077227e-32 5.91114064e-10 4.50129998e-28] [-5.91114064e-10 7.45858440e-47 -2.90874877e-42] [ 5.91114064e-10 -7.45858440e-47 2.90874877e-42] [ 1.60088259e-32 -5.91114064e-10 -4.50128867e-28] [-2.40132388e-32 5.91114064e-10 4.50128867e-28] [-9.09272599e-10 1.14730588e-46 -4.47434042e-42] [ 9.09272599e-10 -1.14730808e-46 -2.82822731e-34] [ 4.80264777e-32 -9.09272599e-10 -6.92400170e-28] [ 8.00441294e-32 9.09272599e-10 6.92400735e-28] [-9.09272599e-10 1.14730588e-46 -4.47434042e-42] [ 9.09272599e-10 9.60529553e-32 4.47434050e-42] [ 9.05499214e-32 -9.09272599e-10 -6.92402432e-28] [ 1.02056265e-31 9.09272599e-10 6.92402432e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.82725233e-11 2.82725233e-11 1.04195390e-11 -2.47085186e-27 5.04891007e-35 -7.30945785e-51] energy per atom = -1.7015711062566405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0