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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 16:44:23 -30.333857 0.805942 BFGS: 1 16:44:23 -30.360274 0.723562 BFGS: 2 16:44:23 -30.441807 0.364704 BFGS: 3 16:44:23 -30.469487 0.005161 BFGS: 4 16:44:23 -30.469493 0.000005 BFGS: 5 16:44:23 -30.469493 0.000000 BFGS: 6 16:44:23 -30.469493 0.000000 Minimization converged after 6 steps. Maximum force component: 7.627645108006949e-32 eV/Angstrom Maximum stress component: 3.9625143724478304e-15 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 8.29925673e-35 5.00000000e-01] [7.50000000e-01 8.29925673e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.04346987e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.641210671756605, 1.1208653884205391e-32, 3.294461651325647e-35], [1.5139258546412307e-32, 4.641210671756605, 6.481654843631371e-18], [-5.564068568961788e-34, 6.4816548436313685e-18, 4.641210671756605]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.19181955e-33 7.62764511e-32 1.06523419e-49] [ 9.53455639e-33 -7.62764511e-32 7.62764511e-32] [-3.24700464e-65 -7.15091729e-33 7.62764511e-32] [ 7.62764511e-32 -4.76727819e-33 -7.62764511e-32] [ 7.62764511e-32 -9.98657052e-51 -7.15091729e-33] [-7.62764511e-32 3.81382255e-32 -4.76727819e-33]] stress = [-3.96251437e-15 -3.96251437e-15 -3.96251437e-15 -4.28646833e-32 1.15521726e-64 1.51987657e-63] energy per atom = -3.769133226382816 =============================================== ==== 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 16:44:25 -17.280060 3.961665 BFGS: 1 16:44:25 -17.880290 4.042490 BFGS: 2 16:44:25 -18.492838 4.126026 BFGS: 3 16:44:25 -19.118233 4.213332 BFGS: 4 16:44:25 -19.757018 4.305161 BFGS: 5 16:44:25 -20.408844 4.380981 BFGS: 6 16:44:25 -21.069821 4.426582 BFGS: 7 16:44:25 -21.735213 4.441171 BFGS: 8 16:44:25 -22.400282 4.422117 BFGS: 9 16:44:25 -23.060333 4.372596 BFGS: 10 16:44:25 -23.710658 4.292815 BFGS: 11 16:44:25 -24.346573 4.180853 BFGS: 12 16:44:25 -24.963418 4.038654 BFGS: 13 16:44:25 -25.556660 3.869497 BFGS: 14 16:44:26 -26.124502 3.702454 BFGS: 15 16:44:26 -26.667581 3.539274 BFGS: 16 16:44:26 -27.186620 3.380816 BFGS: 17 16:44:26 -27.682363 3.228798 BFGS: 18 16:44:26 -28.155473 3.075980 BFGS: 19 16:44:26 -28.603657 2.891972 BFGS: 20 16:44:26 -29.020887 2.664143 BFGS: 21 16:44:26 -29.400616 2.389891 BFGS: 22 16:44:26 -29.734982 2.060383 BFGS: 23 16:44:26 -30.015951 1.677064 BFGS: 24 16:44:26 -30.235731 1.243637 BFGS: 25 16:44:26 -30.386683 0.760306 BFGS: 26 16:44:26 -30.461573 0.236030 BFGS: 27 16:44:26 -30.469493 0.001595 BFGS: 28 16:44:26 -30.469493 0.000004 BFGS: 29 16:44:26 -30.469493 0.000000 Minimization converged after 29 steps. Maximum force component: 5.720733831258468e-32 eV/Angstrom Maximum stress component: 2.087383854895655e-10 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 0.00000000e+00] [2.56747558e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.641210671962071, 6.372829914068459e-33, -9.43751068148625e-33], [3.261270507689856e-32, 4.641210671962071, -1.5310646224331542e-17], [1.761854111992511e-32, -1.531064622433154e-17, 4.641210671962071]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.66854737e-32 -2.29107647e-65 3.39285043e-65] [ 3.57545864e-32 4.90944958e-65 -7.27039377e-65] [-2.00991313e-64 -2.86036692e-32 9.43591425e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17165286e-64 -1.88718285e-49 5.72073383e-32] [-1.08582643e-64 9.43591425e-50 -2.86036692e-32]] stress = [ 2.08738385e-10 2.08738385e-10 2.08738385e-10 1.57498535e-27 9.53688718e-34 -1.41308334e-50] energy per atom = -3.7691332263828192 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0