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_001 ==== 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 11:33:54 -37.683175 2.695507 BFGS: 1 11:33:54 -38.100210 1.932656 BFGS: 2 11:33:54 -38.486324 1.204278 BFGS: 3 11:33:54 -38.722014 0.587400 BFGS: 4 11:33:54 -38.818689 0.270034 BFGS: 5 11:33:54 -38.824334 0.242998 BFGS: 6 11:33:54 -38.835476 0.141779 BFGS: 7 11:33:54 -38.839792 0.063073 BFGS: 8 11:33:54 -38.840582 0.059140 BFGS: 9 11:33:54 -38.840906 0.041002 BFGS: 10 11:33:54 -38.841131 0.022298 BFGS: 11 11:33:54 -38.841227 0.011553 BFGS: 12 11:33:54 -38.841245 0.002252 BFGS: 13 11:33:55 -38.841246 0.000306 BFGS: 14 11:33:55 -38.841246 0.000022 BFGS: 15 11:33:55 -38.841246 0.000001 BFGS: 16 11:33:55 -38.841246 0.000000 BFGS: 17 11:33:55 -38.841246 0.000000 BFGS: 18 11:33:55 -38.841246 0.000000 Minimization converged after 18 steps. Maximum force component: 3.1517342902187556e-10 eV/Angstrom Maximum stress component: 1.7757247086129618e-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 = [[-3.15173429e-10 -3.15173429e-10 -3.15173429e-10] [ 3.15173429e-10 3.15173429e-10 -3.15173429e-10] [ 3.15173429e-10 -3.15173429e-10 3.15173429e-10] [-3.15173429e-10 3.15173429e-10 3.15173429e-10] [ 1.09147672e-10 1.09147672e-10 1.09147672e-10] [-1.09147672e-10 -1.09147672e-10 1.09147672e-10] [-1.09147672e-10 1.09147672e-10 -1.09147672e-10] [ 1.09147672e-10 -1.09147672e-10 -1.09147672e-10]] stress = [-1.77572471e-10 -1.77572471e-10 -1.77572471e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.855155790459528 =============================================== ==== 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 11:33:56 -37.303385 1.893906 BFGS: 1 11:33:56 -37.583569 1.555660 BFGS: 2 11:33:56 -38.018962 1.236689 BFGS: 3 11:33:56 -38.367016 1.048360 BFGS: 4 11:33:56 -38.617173 0.784311 BFGS: 5 11:33:56 -38.741470 0.481758 BFGS: 6 11:33:56 -38.765443 0.417732 BFGS: 7 11:33:56 -38.796890 0.380166 BFGS: 8 11:33:56 -38.835028 0.208464 BFGS: 9 11:33:56 -38.839807 0.060467 BFGS: 10 11:33:56 -38.840330 0.040634 BFGS: 11 11:33:56 -38.840591 0.038798 BFGS: 12 11:33:56 -38.841062 0.026644 BFGS: 13 11:33:56 -38.841215 0.010118 BFGS: 14 11:33:57 -38.841245 0.002392 BFGS: 15 11:33:57 -38.841246 0.000177 BFGS: 16 11:33:57 -38.841246 0.000011 BFGS: 17 11:33:57 -38.841246 0.000000 BFGS: 18 11:33:57 -38.841246 0.000000 Minimization converged after 18 steps. Maximum force component: 2.7589750044761576e-09 eV/Angstrom Maximum stress component: 1.6947093247104049e-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([4.494881512312806, 4.494881512312806, 4.494881512312806]) forces = [[-2.758975e-09 -2.758975e-09 -2.758975e-09] [ 2.758975e-09 2.758975e-09 -2.758975e-09] [ 2.758975e-09 -2.758975e-09 2.758975e-09] [-2.758975e-09 2.758975e-09 2.758975e-09] [-1.261279e-09 -1.261279e-09 -1.261279e-09] [ 1.261279e-09 1.261279e-09 -1.261279e-09] [ 1.261279e-09 -1.261279e-09 1.261279e-09] [-1.261279e-09 1.261279e-09 1.261279e-09]] stress = [-1.69470932e-10 -1.69470932e-10 -1.69470932e-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