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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 ==== 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 17:43:41 -28.020472 0.537375 BFGS: 1 17:43:41 -28.032316 0.491296 BFGS: 2 17:43:42 -28.084197 0.204137 BFGS: 3 17:43:42 -28.095688 0.013151 BFGS: 4 17:43:42 -28.095737 0.000388 BFGS: 5 17:43:42 -28.095737 0.000001 BFGS: 6 17:43:42 -28.095737 0.000000 Minimization converged after 6 steps. Maximum force component: 3.0448565168314306e-31 eV/Angstrom Maximum stress component: 3.678144021050863e-12 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] [1.88079126e-37 5.00000000e-01 2.50000000e-01] [2.19425612e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.631777029404239, -5.798270043054861e-34, -2.0890976838804078e-33], [4.426138425885599e-33, 4.631777029404239, -6.844010138336473e-19], [-5.016945957820769e-33, -6.844010138336424e-19, 4.631777029404239]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04485652e-31 -1.90303532e-32 9.51517662e-33] [-3.04485652e-31 9.51517662e-33 -1.40598230e-51] [ 1.13967580e-64 7.61214129e-32 -3.80607065e-32] [-7.78950437e-65 -7.61214129e-32 4.75758831e-33] [-2.85455298e-32 9.51517662e-33 -2.28364239e-31] [-2.47354533e-64 -3.37435752e-50 2.28364239e-31]] stress = [-3.67814402e-12 -3.67814402e-12 -3.67814402e-12 2.22983362e-27 3.83030989e-34 -1.67621716e-49] energy per atom = -3.5119671548183082 =============================================== ==== 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 17:43:45 -18.875123 2.852626 BFGS: 1 17:43:45 -19.224554 2.863312 BFGS: 2 17:43:45 -19.654783 2.872283 BFGS: 3 17:43:45 -20.088577 2.920328 BFGS: 4 17:43:45 -20.526787 2.921545 BFGS: 5 17:43:45 -20.964746 2.916876 BFGS: 6 17:43:45 -21.401527 2.905747 BFGS: 7 17:43:45 -21.844181 2.979069 BFGS: 8 17:43:45 -22.289632 2.958985 BFGS: 9 17:43:45 -22.731472 2.930806 BFGS: 10 17:43:45 -23.168857 2.939091 BFGS: 11 17:43:45 -23.606567 2.895393 BFGS: 12 17:43:45 -24.036958 2.841366 BFGS: 13 17:43:45 -24.458414 2.776088 BFGS: 14 17:43:45 -24.869173 2.698568 BFGS: 15 17:43:45 -25.267319 2.607739 BFGS: 16 17:43:45 -25.650772 2.502456 BFGS: 17 17:43:45 -26.017272 2.381485 BFGS: 18 17:43:45 -26.364367 2.243504 BFGS: 19 17:43:45 -26.689401 2.087090 BFGS: 20 17:43:45 -26.989496 1.910714 BFGS: 21 17:43:45 -27.261536 1.712735 BFGS: 22 17:43:45 -27.502149 1.491391 BFGS: 23 17:43:45 -27.707690 1.244788 BFGS: 24 17:43:45 -27.874221 0.970893 BFGS: 25 17:43:45 -27.997485 0.667523 BFGS: 26 17:43:45 -28.072887 0.332335 BFGS: 27 17:43:45 -28.095514 0.033890 BFGS: 28 17:43:45 -28.095737 0.001486 BFGS: 29 17:43:45 -28.095737 0.000006 BFGS: 30 17:43:45 -28.095737 0.000000 Minimization converged after 30 steps. Maximum force component: 3.0448565167659514e-31 eV/Angstrom Maximum stress component: 7.749508911203788e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [5.0000000e-01 5.0000000e-01 5.0000000e-01] [2.5000000e-01 3.3264640e-34 5.0000000e-01] [7.5000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 2.5000000e-01 6.6529280e-34] [5.0000000e-01 7.5000000e-01 1.6632320e-33] [1.3062681e-36 5.0000000e-01 2.5000000e-01] [0.0000000e+00 5.0000000e-01 7.5000000e-01]] cellpar = Cell([[4.631777029304633, -2.0431287045168968e-32, 1.9400067696923852e-32], [-1.697528107705051e-32, 4.631777029304633, 1.7278682050568317e-17], [-1.781095528799423e-32, 1.7278682050568335e-17, 4.631777029304633]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04485652e-31 1.41984133e-49 3.80607065e-32] [-3.04485652e-31 -1.41984133e-49 -3.80607065e-32] [ 3.80607065e-32 -3.04485652e-31 -1.13587306e-48] [-3.80607065e-32 3.04485652e-31 1.13587306e-48] [ 4.45940934e-64 3.80607065e-32 -1.52242826e-31] [-4.45940934e-64 -3.80607065e-32 1.52242826e-31]] stress = [-7.74950891e-11 -7.74950891e-11 -7.74950891e-11 -2.00308348e-27 -3.83030989e-34 -7.32895745e-51] energy per atom = -3.5119671548182967 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0