element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 16:44:25 -30.333836 0.806325 BFGS: 1 16:44:25 -30.360267 0.723375 BFGS: 2 16:44:25 -30.441800 0.363884 BFGS: 3 16:44:25 -30.469476 0.005265 BFGS: 4 16:44:26 -30.469481 0.000006 BFGS: 5 16:44:26 -30.469481 0.000000 Minimization converged after 5 steps. Maximum force component: 3.0510663166744187e-31 eV/Angstrom Maximum stress component: 8.252721353667655e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.641223257202152, -1.1511231579265339e-32, -5.0436252017860406e-33], [1.0842894825997132e-32, 4.641223257202152, 4.2480639519425433e-19], [6.546054893419526e-33, 4.2480639519425563e-19, 4.641223257202152]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.09760809e-31 1.74538103e-51 1.90691645e-32] [-5.72074934e-32 1.41886884e-64 6.21674803e-65] [ 1.90691645e-32 3.05106632e-31 2.79260965e-50] [ 1.78198663e-64 7.62766579e-32 6.98152411e-51] [ 4.07638268e-64 1.90691645e-32 2.57433720e-31] [ 9.41340821e-65 6.10883360e-51 6.67420757e-32]] stress = [-8.25272135e-12 -8.25272135e-12 -8.25272135e-12 4.93762470e-27 1.14442025e-33 -2.29425180e-49] energy per atom = -3.8086851807312203 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 16:44:29 -17.280097 3.961652 BFGS: 1 16:44:29 -17.880330 4.042024 BFGS: 2 16:44:29 -18.492879 4.125883 BFGS: 3 16:44:30 -19.118274 4.213326 BFGS: 4 16:44:30 -19.757061 4.304448 BFGS: 5 16:44:30 -20.408887 4.381287 BFGS: 6 16:44:30 -21.069864 4.426474 BFGS: 7 16:44:30 -21.735252 4.440109 BFGS: 8 16:44:30 -22.400324 4.422288 BFGS: 9 16:44:31 -23.060371 4.373111 BFGS: 10 16:44:31 -23.710695 4.292670 BFGS: 11 16:44:31 -24.346612 4.181039 BFGS: 12 16:44:31 -24.963451 4.038307 BFGS: 13 16:44:31 -25.556695 3.869781 BFGS: 14 16:44:31 -26.124537 3.702249 BFGS: 15 16:44:32 -26.667611 3.539551 BFGS: 16 16:44:32 -27.186648 3.381760 BFGS: 17 16:44:32 -27.682388 3.228940 BFGS: 18 16:44:32 -28.155498 3.077114 BFGS: 19 16:44:32 -28.603674 2.891632 BFGS: 20 16:44:32 -29.020907 2.664552 BFGS: 21 16:44:33 -29.400631 2.389334 BFGS: 22 16:44:33 -29.734994 2.059820 BFGS: 23 16:44:33 -30.015954 1.677717 BFGS: 24 16:44:33 -30.235734 1.244201 BFGS: 25 16:44:33 -30.386681 0.759975 BFGS: 26 16:44:33 -30.461569 0.236063 BFGS: 27 16:44:34 -30.469481 0.001984 BFGS: 28 16:44:34 -30.469481 0.000001 BFGS: 29 16:44:34 -30.469481 0.000000 Minimization converged after 29 steps. Maximum force component: 2.2882997375100176e-31 eV/Angstrom Maximum stress component: 4.094477247340298e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.65575495e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.641223257210678, -2.242675895344377e-32, -5.855325167860421e-33], [9.398294752738232e-34, 4.641223257210678, 3.0949679724187756e-17], [-7.260209430535437e-32, 3.0949679724187885e-17, 4.641223257210678]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.90691645e-32 -9.21437155e-65 -2.40574850e-65] [-1.18546368e-63 3.81383290e-32 7.62766579e-32] [-4.63371707e-65 -2.28829974e-31 -1.52593702e-48] [ 3.81383290e-32 7.62766579e-32 3.81383290e-32] [ 3.57955961e-63 -1.52593702e-48 -2.28829974e-31] [ 7.62766579e-32 7.62766579e-32 7.62766579e-32]] stress = [ 4.09447725e-13 4.09447725e-13 4.09447725e-13 3.97324212e-29 -9.53683546e-35 -1.97352730e-50] energy per atom = -3.808685180731217 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0