element(s): ['Fe', 'Si'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.423', '0.13576725', '0.84174683'] Parameter values for parameter set 1: ['4.6544', '0.13501581', '0.84886867'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Si'] representative atom coordinates = [[0.13576725 0.13576725 0.13576725] [0.84174683 0.84174683 0.84174683]] spacegroup = 198 cell = [[4.423, 0, 0], [0, 4.423, 0], [0, 0, 4.423]] ========================================= Step Time Energy fmax BFGS: 0 12:37:42 -37.683175 2.695507 BFGS: 1 12:37:42 -38.100210 1.932656 BFGS: 2 12:37:42 -38.486324 1.204278 BFGS: 3 12:37:42 -38.722014 0.587400 BFGS: 4 12:37:42 -38.818689 0.270034 BFGS: 5 12:37:42 -38.824334 0.242998 BFGS: 6 12:37:42 -38.835476 0.141779 BFGS: 7 12:37:42 -38.839792 0.063073 BFGS: 8 12:37:42 -38.840582 0.059140 BFGS: 9 12:37:42 -38.840906 0.041002 BFGS: 10 12:37:42 -38.841131 0.022298 BFGS: 11 12:37:42 -38.841227 0.011553 BFGS: 12 12:37:42 -38.841245 0.002252 BFGS: 13 12:37:42 -38.841246 0.000306 BFGS: 14 12:37:42 -38.841246 0.000022 BFGS: 15 12:37:42 -38.841246 0.000001 BFGS: 16 12:37:42 -38.841246 0.000000 BFGS: 17 12:37:42 -38.841246 0.000000 BFGS: 18 12:37:42 -38.841246 0.000000 Minimization converged after 18 steps. Maximum force component: 3.151734775941329e-10 eV/Angstrom Maximum stress component: 1.775726077069753e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1606103 0.1606103 0.1606103 ] [0.3393897 0.8393897 0.6606103 ] [0.8393897 0.6606103 0.3393897 ] [0.6606103 0.3393897 0.8393897 ] [0.85136739 0.85136739 0.85136739] [0.64863261 0.14863261 0.35136739] [0.14863261 0.35136739 0.64863261] [0.35136739 0.64863261 0.14863261]] cellpar = Cell([4.494881512206855, 4.494881512206855, 4.494881512206855]) forces = [[-3.15173478e-10 -3.15173478e-10 -3.15173478e-10] [ 3.15173478e-10 3.15173478e-10 -3.15173478e-10] [ 3.15173478e-10 -3.15173478e-10 3.15173478e-10] [-3.15173478e-10 3.15173478e-10 3.15173478e-10] [ 1.09147373e-10 1.09147373e-10 1.09147373e-10] [-1.09147373e-10 -1.09147373e-10 1.09147373e-10] [-1.09147373e-10 1.09147373e-10 -1.09147373e-10] [ 1.09147373e-10 -1.09147373e-10 -1.09147373e-10]] stress = [-1.77572608e-10 -1.77572608e-10 -1.77572608e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.855155790459525 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Si'] representative atom coordinates = [[0.13501581 0.13501581 0.13501581] [0.84886867 0.84886867 0.84886867]] spacegroup = 198 cell = [[4.6544, 0, 0], [0, 4.6544, 0], [0, 0, 4.6544]] ========================================= Step Time Energy fmax BFGS: 0 12:37:45 -37.303385 1.893906 BFGS: 1 12:37:45 -37.583569 1.555660 BFGS: 2 12:37:45 -38.018962 1.236689 BFGS: 3 12:37:45 -38.367016 1.048360 BFGS: 4 12:37:45 -38.617173 0.784311 BFGS: 5 12:37:45 -38.741470 0.481758 BFGS: 6 12:37:45 -38.765443 0.417732 BFGS: 7 12:37:45 -38.796890 0.380166 BFGS: 8 12:37:45 -38.835028 0.208464 BFGS: 9 12:37:46 -38.839807 0.060467 BFGS: 10 12:37:46 -38.840330 0.040634 BFGS: 11 12:37:46 -38.840591 0.038798 BFGS: 12 12:37:46 -38.841062 0.026644 BFGS: 13 12:37:46 -38.841215 0.010118 BFGS: 14 12:37:46 -38.841245 0.002392 BFGS: 15 12:37:46 -38.841246 0.000177 BFGS: 16 12:37:46 -38.841246 0.000011 BFGS: 17 12:37:46 -38.841246 0.000000 BFGS: 18 12:37:46 -38.841246 0.000000 Minimization converged after 18 steps. Maximum force component: 2.7589745291619248e-09 eV/Angstrom Maximum stress component: 1.694708836212335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1606103 0.1606103 0.1606103 ] [0.3393897 0.8393897 0.6606103 ] [0.8393897 0.6606103 0.3393897 ] [0.6606103 0.3393897 0.8393897 ] [0.85136739 0.85136739 0.85136739] [0.64863261 0.14863261 0.35136739] [0.14863261 0.35136739 0.64863261] [0.35136739 0.64863261 0.14863261]] cellpar = Cell([4.494881512312807, 4.494881512312807, 4.494881512312807]) forces = [[-2.75897453e-09 -2.75897453e-09 -2.75897453e-09] [ 2.75897453e-09 2.75897453e-09 -2.75897453e-09] [ 2.75897453e-09 -2.75897453e-09 2.75897453e-09] [-2.75897453e-09 2.75897453e-09 2.75897453e-09] [-1.26128167e-09 -1.26128167e-09 -1.26128167e-09] [ 1.26128167e-09 1.26128167e-09 -1.26128167e-09] [ 1.26128167e-09 -1.26128167e-09 1.26128167e-09] [-1.26128167e-09 1.26128167e-09 1.26128167e-09]] stress = [-1.69470884e-10 -1.69470884e-10 -1.69470884e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.855155790459528 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0