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 14:26:46 -30.333857 0.8059 BFGS: 1 14:26:46 -30.360274 0.7236 BFGS: 2 14:26:46 -30.441807 0.3647 BFGS: 3 14:26:46 -30.469487 0.0052 BFGS: 4 14:26:46 -30.469493 0.0000 BFGS: 5 14:26:46 -30.469493 0.0000 BFGS: 6 14:26:46 -30.469493 0.0000 Minimization converged after 6 steps. Maximum force component: 7.627645108006949e-32 eV/Angstrom Maximum stress component: 4.040320415795995e-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 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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.02779661e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.641210671756605, -5.522807579695166e-33, 3.536173753266323e-33], [-1.4321189252895977e-32, 4.641210671756605, 6.438575920081632e-18], [-3.230642121066115e-33, 6.438575920081635e-18, 4.641210671756605]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.53455639e-33 1.90691128e-32 3.81382255e-32] [-1.57502263e-64 3.81382255e-32 5.72073383e-32] [ 2.86036692e-32 -9.53455639e-33 3.81382255e-32] [ 1.90691128e-32 -5.21421052e-33 3.81382255e-32] [ 3.81382255e-32 3.81382255e-32 -9.53455639e-33] [ 7.62764511e-32 9.53455639e-33 -4.76727819e-33]] stress = [-4.04032042e-15 -4.04032042e-15 -4.04032042e-15 -3.79992133e-33 -1.68278994e-63 -7.13844105e-63] energy per atom = -3.7691332263828166 =============================================== ==== 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 14:26:48 -17.280060 3.9617 BFGS: 1 14:26:48 -17.880290 4.0425 BFGS: 2 14:26:48 -18.492838 4.1260 BFGS: 3 14:26:48 -19.118233 4.2133 BFGS: 4 14:26:48 -19.757018 4.3052 BFGS: 5 14:26:48 -20.408844 4.3810 BFGS: 6 14:26:48 -21.069821 4.4266 BFGS: 7 14:26:48 -21.735213 4.4412 BFGS: 8 14:26:48 -22.400282 4.4221 BFGS: 9 14:26:48 -23.060333 4.3726 BFGS: 10 14:26:48 -23.710658 4.2928 BFGS: 11 14:26:48 -24.346573 4.1809 BFGS: 12 14:26:48 -24.963418 4.0387 BFGS: 13 14:26:48 -25.556660 3.8695 BFGS: 14 14:26:48 -26.124502 3.7025 BFGS: 15 14:26:48 -26.667581 3.5393 BFGS: 16 14:26:48 -27.186620 3.3808 BFGS: 17 14:26:48 -27.682363 3.2288 BFGS: 18 14:26:48 -28.155473 3.0760 BFGS: 19 14:26:48 -28.603657 2.8920 BFGS: 20 14:26:48 -29.020887 2.6641 BFGS: 21 14:26:48 -29.400616 2.3899 BFGS: 22 14:26:48 -29.734982 2.0604 BFGS: 23 14:26:48 -30.015951 1.6771 BFGS: 24 14:26:49 -30.235731 1.2436 BFGS: 25 14:26:49 -30.386683 0.7603 BFGS: 26 14:26:49 -30.461573 0.2360 BFGS: 27 14:26:49 -30.469493 0.0016 BFGS: 28 14:26:49 -30.469493 0.0000 BFGS: 29 14:26:49 -30.469493 0.0000 Minimization converged after 29 steps. Maximum force component: 2.288293532503387e-31 eV/Angstrom Maximum stress component: 2.0873760293188353e-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 1.65985135e-33 5.00000000e-01] [7.50000000e-01 1.16189594e-33 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] [7.25860109e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.64121067196207, 2.537675994238506e-32, -1.5195029120340821e-32], [4.345660469966948e-32, 4.64121067196207, -1.2776499567491675e-17], [3.4784246163845335e-32, -1.2776499567491714e-17, 4.64121067196207]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.62764511e-32 -5.24941719e-50 1.90691128e-32] [ 2.28829353e-31 9.53455639e-33 -1.90691128e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.57096005e-64 -3.81382255e-32 1.04988344e-49] [-9.53455639e-33 -1.04988344e-49 3.81382255e-32] [-9.53455639e-33 2.09976688e-49 -7.62764511e-32]] stress = [ 2.08737603e-10 2.08737603e-10 2.08737603e-10 6.55509214e-27 -9.53688718e-34 -2.33920067e-50] energy per atom = -3.769133226382819 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0