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 14:26:46 -28.020472 0.5374 BFGS: 1 14:26:46 -28.032316 0.4913 BFGS: 2 14:26:46 -28.084197 0.2041 BFGS: 3 14:26:46 -28.095688 0.0132 BFGS: 4 14:26:46 -28.095737 0.0004 BFGS: 5 14:26:46 -28.095737 0.0000 BFGS: 6 14:26:46 -28.095737 0.0000 Minimization converged after 6 steps. Maximum force component: 4.7575883075491103e-32 eV/Angstrom Maximum stress component: 3.6782720209944916e-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 2.07904000e-35 5.00000000e-01] [7.50000000e-01 2.07904000e-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] [5.01544256e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.631777029404239, 1.1521495616215684e-32, 6.277693340103563e-33], [1.0665486908194383e-32, 4.631777029404239, -1.4773105230549595e-18], [-3.100225298612076e-33, -1.4773105230549568e-18, 4.631777029404239]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.38867820e-65 -2.85455298e-32 -4.75758831e-32] [ 3.10830163e-65 1.90303532e-32 1.90303532e-32] [-1.90303532e-32 -6.06975269e-51 1.90303532e-32] [ 1.27377424e-65 6.06975269e-51 -1.90303532e-32] [ 2.37879415e-32 -4.75758831e-32 1.51743817e-50] [-9.51517662e-33 1.90303532e-32 -6.06975269e-51]] stress = [-3.67827202e-12 -3.67827202e-12 -3.67827202e-12 -3.55213850e-28 -3.83030989e-34 -2.24154335e-50] energy per atom = -3.511967154818307 =============================================== ==== 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 -18.875123 2.8526 BFGS: 1 14:26:48 -19.224554 2.8633 BFGS: 2 14:26:48 -19.654783 2.8723 BFGS: 3 14:26:48 -20.088577 2.9203 BFGS: 4 14:26:48 -20.526787 2.9215 BFGS: 5 14:26:48 -20.964746 2.9169 BFGS: 6 14:26:48 -21.401527 2.9057 BFGS: 7 14:26:48 -21.844181 2.9791 BFGS: 8 14:26:48 -22.289632 2.9590 BFGS: 9 14:26:48 -22.731472 2.9308 BFGS: 10 14:26:48 -23.168857 2.9391 BFGS: 11 14:26:48 -23.606567 2.8954 BFGS: 12 14:26:48 -24.036958 2.8414 BFGS: 13 14:26:48 -24.458414 2.7761 BFGS: 14 14:26:48 -24.869173 2.6986 BFGS: 15 14:26:48 -25.267319 2.6077 BFGS: 16 14:26:48 -25.650772 2.5025 BFGS: 17 14:26:48 -26.017272 2.3815 BFGS: 18 14:26:48 -26.364367 2.2435 BFGS: 19 14:26:48 -26.689401 2.0871 BFGS: 20 14:26:48 -26.989496 1.9107 BFGS: 21 14:26:48 -27.261536 1.7127 BFGS: 22 14:26:48 -27.502149 1.4914 BFGS: 23 14:26:48 -27.707690 1.2448 BFGS: 24 14:26:48 -27.874221 0.9709 BFGS: 25 14:26:48 -27.997485 0.6675 BFGS: 26 14:26:48 -28.072887 0.3323 BFGS: 27 14:26:48 -28.095514 0.0339 BFGS: 28 14:26:48 -28.095737 0.0015 BFGS: 29 14:26:48 -28.095737 0.0000 BFGS: 30 14:26:48 -28.095737 0.0000 Minimization converged after 30 steps. Maximum force component: 1.5224282583829761e-31 eV/Angstrom Maximum stress component: 7.749355485848527e-11 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 8.31616001e-35] [5.00000000e-01 7.50000000e-01 4.98969600e-34] [7.83711879e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.631777029304635, 3.2305948602224765e-32, 7.958203546179588e-33], [2.955455188884828e-32, 4.631777029304635, -7.896434005075228e-18], [-6.928168285761704e-33, -7.896434005075213e-18, 4.631777029304635]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.52242826e-31 -1.06187083e-63 -2.61579819e-64] [ 1.52242826e-31 1.06187083e-63 2.61579819e-64] [ 4.85717303e-64 7.61214129e-32 -1.29774752e-49] [-4.85717303e-64 -7.61214129e-32 1.29774752e-49] [-1.13861690e-64 -1.29774752e-49 7.61214129e-32] [ 1.13861690e-64 1.29774752e-49 -7.61214129e-32]] stress = [-7.74935549e-11 -7.74935549e-11 -7.74935549e-11 -6.33191841e-28 5.74546483e-34 6.95808637e-51] energy per atom = -3.5119671548182962 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0